@Preamble{
"\ifx \stack \undefined
\def \stack #1#2{\stackrel{\textstyle #1}{\textstyle #2}}
\fi" #
"\ifx \undefined \bioname \def \bioname #1{{{\em #1\/}}} \fi" #
"\ifx \undefined \booktitle \def \booktitle #1{{{\em #1}}} \fi" #
"\ifx \undefined \circled \def \circled #1{(#1)} \fi" #
"\ifx \undefined \cprime \def \cprime {$\mathsurround=0pt '$} \fi" #
"\ifx \undefined \Dbar \def \Dbar {\leavevmode\raise0.2ex\hbox{--}\kern-0.5emD} \fi" #
"\ifx \undefined \k \let \k = \c \fi" #
"\ifx \undefined \mathbb \def \mathbb #1{{\bf #1}} \fi" #
"\ifx \undefined \mathcal \def \mathcal #1{{\cal #1}} \fi" #
"\ifx \undefined \mathrm \def \mathrm #1{{\rm #1}} \fi" #
"\ifx \undefined \reg \def \reg {\circled{R}} \fi" #
"\ifx \undefined \TM \def \TM {${}^{\sc TM}$} \fi" #
"\ifx \undefined \url \def \url #1{{\tt #1}} \fi"
}
@String{ack-nhfb = "Nelson H. F. Beebe,
University of Utah,
Department of Mathematics, 110 LCB,
155 S 1400 E RM 233,
Salt Lake City, UT 84112-0090, USA,
Tel: +1 801 581 5254,
FAX: +1 801 581 4148,
e-mail: \path|beebe@math.utah.edu|,
\path|beebe@acm.org|,
\path|beebe@computer.org| (Internet),
URL: \path|https://www.math.utah.edu/~beebe/|"}
@String{j-J-COMPUT-CHEM = "Journal of Computational Chemistry"}
@String{pub-OXFORD = "Oxford University Press"}
@String{pub-OXFORD:adr = "Walton Street, Oxford OX2 6DP, UK"}
@Article{Csonka:1997:STD,
author = "G{\'a}bor I. Csonka and Nam Anh Nguyen and Istv{\'a}n
Kolossv{\'a}ry",
title = "Simple tests for density functional methods",
journal = j-J-COMPUT-CHEM,
volume = "18",
number = "12",
pages = "1534--1545",
month = sep,
year = "1997",
CODEN = "JCCHDD",
DOI = "https://doi.org/c7rfjv",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Dec 1998",
xxDOI = "https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1534::AID-JCC10>3.0.CO;2-K",
}
@Article{Heringer:2007:AES,
author = "D. Heringer and T. A. Niehaus and M. Wanko and Th.
Frauenheim",
title = "Analytical excited state forces for the time-dependent
density-functional tight-binding method",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "16",
pages = "2589--2601",
month = dec,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20697",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See erratum \cite{Heringer:2012:EAE}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2007",
}
@Article{Bondesson:2008:BSD,
author = "Laban Bondesson and Elias Rudberg and Yi Luo and
Pawe{\l} Sa{\l}ek",
title = "Basis set dependence of solute--solvent interaction
energy of benzene in water: a {HF\slash DFT} study",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "11",
pages = "1725--1732",
month = aug,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20930",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See erratum \cite{Bondesson:2012:EBS}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Feb 2008",
}
@Article{Song:2009:EAE,
author = "Lingchun Song and Jinshuai Song and Yirong Mo and Wei
Wu",
title = "An efficient algorithm for energy gradients and
orbital optimization in valence bond theory",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "3",
pages = "399--406",
month = feb,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21065",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{vanLenthe:2012:LEE}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jul 2008",
}
@Article{Chen:2009:PRW,
author = "Mengen Chen and Wei Yang",
title = "On-the-path random walk sampling for efficient
optimization of minimum free-energy path",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "11",
pages = "1649--1653",
month = aug,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21311",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See erratum \cite{Chen:2013:EPR}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2009",
}
@Article{Song:2009:ETS,
author = "Xinli Song and Jicun Li and Hua Hou and Baoshan Wang",
title = "Extensive theoretical studies of a new energetic
material: {Tetrazino}-tetrazine-tetraoxide {(TTTO)}",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "12",
pages = "1816--1820",
month = sep,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21182",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Jorgensen:2012:LEC}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2008",
}
@Article{Jimenez-Halla:2009:TAT,
author = "J. Oscar C. Jim{\'e}nez-Halla and Eduard Matito and
Llu{\'i}s Blancafort and Juvencio Robles and Miquel
Sol{\`a}",
title = "Tuning aromaticity in trigonal alkaline earth metal
clusters and their alkali metal salts",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2764--2776",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21291",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See erratum \cite{Jimenez-Halla:2011:ETA}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Apr 2009",
}
@Article{Hansen:2010:ULE,
author = "Halvor S. Hansen and Philippe H. H{\"u}nenberger",
title = "Using the local elevation method to construct
optimized umbrella sampling potentials: {Calculation}
of the relative free energies and interconversion
barriers of glucopyranose ring conformers in water",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "1",
pages = "1--23",
day = "15",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21253",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 May 2009",
}
@Article{Xi:2010:CMM,
author = "Lili Xi and Juan Du and Shuyan Li and Jiazhong Li and
Huanxiang Liu and Xiaojun Yao",
title = "A combined molecular modeling study on gelatinases and
their potent inhibitors",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "1",
pages = "24--42",
day = "15",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21279",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 May 2009",
}
@Article{Su:2010:CSP,
author = "Ming-Der Su",
title = "A computational study of photochemical isomerization
reactions of thiophenes",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "1",
pages = "43--56",
day = "15",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21289",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Apr 2009",
}
@Article{Lee:2010:DFP,
author = "In-Ho Lee and Seung-Yeon Kim and Jooyoung Lee",
title = "Dynamic folding pathway models of the villin headpiece
subdomain {(HP-36)} structure",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "1",
pages = "57--65",
day = "15",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21288",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 May 2009",
}
@Article{Sedeh:2010:SIM,
author = "Reza Sharifi Sedeh and Mark Bathe and Klaus-J{\"u}rgen
Bathe",
title = "The subspace iteration method in protein normal mode
analysis",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "1",
pages = "66--74",
day = "15",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21250",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Apr 2009",
}
@Article{Ansbacher:2010:CDM,
author = "Tamar Ansbacher and Hemant Kumar Srivastava and Jan M.
L. Martin and Avital Shurki",
title = "Can {DFT} methods correctly and efficiently predict
the coordination number of {copper(I)} complexes? {A}
case study",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "1",
pages = "75--83",
day = "15",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21277",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 May 2009",
}
@Article{Zilberberg:2010:POD,
author = "Igor Zilberberg and Sergey Ruzankin",
title = "Paired orbitals for different spins equations",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "1",
pages = "84--89",
day = "15",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21294",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Apr 2009",
}
@Article{Parac:2010:QMC,
author = "Maja Parac and Markus Doerr and Christel M. Marian and
Walter Thiel",
title = "{QM\slash MM} calculation of solvent effects on
absorption spectra of guanine",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "1",
pages = "90--106",
day = "15",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21233",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 May 2009",
}
@Article{Torii:2010:PHA,
author = "Hajime Torii and Masaki Yoshida",
title = "Properties of halogen atoms for representing
intermolecular electrostatic interactions related to
halogen bonding and their substituent effects",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "1",
pages = "107--116",
day = "15",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21302",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2009",
}
@Article{Haque:2010:PAP,
author = "Imran S. Haque and Vijay S. Pande",
title = "{PAPER} --- accelerating parallel evaluations of
{ROCS}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "1",
pages = "117--132",
day = "15",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21307",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2009",
}
@Article{Krissinel:2010:CCN,
author = "Evgeny Krissinel",
title = "Crystal contacts as nature's docking solutions",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "1",
pages = "133--143",
day = "15",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21303",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2009",
}
@Article{Zubatyuk:2010:EDF,
author = "Roman I. Zubatyuk and Leonid Gorb and Oleg V. Shishkin
and Mo Qasim and Jerzy Leszczynski",
title = "Exploration of density functional methods for
one-electron reduction potential of nitrobenzenes",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "1",
pages = "144--150",
day = "15",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21301",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2009",
}
@Article{Strohecker:2010:QCI,
author = "Traci Strohecker and Herschel Rabitz",
title = "Quantum control implemented as combinatorial
optimization",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "1",
pages = "151--153",
day = "15",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21286",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2009",
}
@Article{Boo:2010:IDS,
author = "Bong Hyun Boo and Suk Im and Sungyul Lee",
title = "Ab initio and {DFT} studies of the thermal
rearrangement of trimethylsilyl(methyl)silylene:
{Remarkable} rearrangements of silicon intermediates",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "1",
pages = "154--163",
day = "15",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21254",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2009",
}
@Article{Prado-Prado:2010:UQN,
author = "Francisco J. Prado-Prado and Florencio M. Ubeira and
Fernanda Borges and Humberto Gonz{\'a}lez-D{\'\i}az",
title = "Unified {QSAR} \& network-based computational
chemistry approach to antimicrobials. {II}. {Multiple}
distance and triadic census analysis of antiparasitic
drugs complex networks",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "1",
pages = "164--173",
day = "15",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21292",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2009",
}
@Article{Garcia-Sosa:2010:DEI,
author = "Alfonso T. Garc{\'\i}a-Sosa and Csaba Het{\'e}nyi and
Uko Maran",
title = "Drug efficiency indices for improvement of molecular
docking scoring functions",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "1",
pages = "174--184",
day = "15",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21306",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2009",
}
@Article{vanSeveren:2010:ATA,
author = "Marie-C{\'e}line van Severen and Christophe Gourlaouen
and Olivier Parisel",
title = "Application of the topological analysis of the
electronic localization function to archetypical
{[Pb(II)L$_n$ ]}$^p$ complexes: the bonding of
{Pb$^{2+}$} revisited",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "1",
pages = "185--194",
day = "15",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21309",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2009",
}
@Article{Wang:2010:EET,
author = "Yin-Feng Wang and Zhi-Ru Li and Di Wu and Chia-Chung
Sun and Feng-Long Gu",
title = "Excess electron is trapped in a large single molecular
cage {C$_{60}$F$_{60}$}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "1",
pages = "195--203",
day = "15",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21310",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2009",
}
@Article{Shaytan:2010:FEP,
author = "Alexey K. Shaytan and Victor A. Ivanov and Konstantin
V. Shaitan and Alexei R. Khokhlov",
title = "Free energy profiles of amino acid side chain analogs
near water-vapor interface obtained via {MD}
simulations",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "1",
pages = "204--216",
day = "15",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21267",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2009",
}
@Article{Ou:2010:PMS,
author = "Yu-yen Ou and Shu-an Chen and M. Michael Gromiha",
title = "Prediction of membrane spanning segments and topology
in $ \beta $-barrel membrane proteins at better
accuracy",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "1",
pages = "217--223",
day = "15",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21281",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2009",
}
@Article{Aquilante:2010:MNG,
author = "Francesco Aquilante and Luca {De Vico} and Nicolas
Ferr{\'e} and Giovanni Ghigo and Per-{\aa}ke Malmqvist
and Pavel Neogr{\'a}dy and Thomas Bondo Pedersen and
Michal Pito{\u{n}}{\'a}k and Markus Reiher and
Bj{\"o}rn O. Roos and Luis Serrano-Andr{\'e}s and
Miroslav Urban and Valera Veryazov and Roland Lindh",
title = "{MOLCAS 7}: the Next Generation",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "1",
pages = "224--247",
day = "15",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21318",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2009",
}
@Article{Vchirawongkwin:2010:IQM,
author = "Viwat Vchirawongkwin and Andreas B. Pribil and Bernd
M. Rode",
title = "Ab initio quantum mechanical charge field study of
hydrated bicarbonate ion: {Structural} and dynamical
properties",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "2",
pages = "249--257",
day = "30",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21308",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 May 2009",
}
@Article{Chen:2010:FPC,
author = "Hsin-Tsung Chen and Jee-Gong Chang and Shin-Pon Ju and
Hui-Lung Chen",
title = "First-principle calculations on {CO} oxidation
catalyzed by a gold nanoparticle",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "2",
pages = "258--265",
day = "30",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21314",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 May 2009",
}
@Article{Prakash:2010:FFD,
author = "Priyanka Prakash and Ramasubbu Sankararamakrishnan",
title = "Force field dependence of phospholipid headgroup and
acyl chain properties: {Comparative} molecular dynamics
simulations of {DMPC} bilayers",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "2",
pages = "266--277",
day = "30",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21313",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 May 2009",
}
@Article{Azam:2010:HGI,
author = "S. Sikander Azam and Len Herald V. Lim and Thomas S.
Hofer and Bernhard R. Randolf and Bernd M. Rode",
title = "Hydrated germanium {(II)}: {Irregular} structural and
dynamical properties revealed by a quantum mechanical
charge field molecular dynamics study",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "2",
pages = "278--285",
day = "30",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21315",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2009",
}
@Article{Jalili:2010:MDS,
author = "S. Jalili and M. Akhavan",
title = "Molecular dynamics simulation study of association in
trifluoroethanol\slash water mixtures",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "2",
pages = "286--294",
day = "30",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21316",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 May 2009",
}
@Article{Pogliani:2010:MTP,
author = "Lionello Pogliani",
title = "Model of twelve properties of a set of organic
solvents with graph-theoretical and\slash or
experimental parameters",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "2",
pages = "295--307",
day = "30",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21319",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2009",
}
@Article{Strumpfer:2010:CFE,
author = "Johan Str{\"u}mpfer and Kevin J. Naidoo",
title = "Computing free energy hypersurfaces for anisotropic
intermolecular associations",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "2",
pages = "308--316",
day = "30",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21317",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2009",
}
@Article{Moreira:2010:PPD,
author = "Irina S. Moreira and Pedro A. Fernandes and Maria J.
Ramos",
title = "Protein--protein docking dealing with the unknown",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "2",
pages = "317--342",
day = "30",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21276",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2009",
}
@Article{Canepa:2010:SWM,
author = "Carlo Canepa",
title = "A stationary-wave model of enzyme catalysis",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "2",
pages = "343--350",
day = "30",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21264",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See comment \cite{Lonsdale:2011:CSW} and reply
\cite{Canepa:2011:RCS}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2009",
}
@Article{Dai:2010:UGM,
author = "Qi Dai and Xiaoqing Liu and Lihua Li and Yuhua Yao and
Bin Han and Lei Zhu",
title = "Using {Gaussian} model to improve biological sequence
comparison",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "2",
pages = "351--361",
day = "30",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21322",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2009",
}
@Article{Li:2010:NBO,
author = "Bin Li and Tian-Shu Chu and Ke-Li Han",
title = "Non-{Born--Oppenheimer} dynamics calculations using
the coherent switching with decay of mixing method",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "2",
pages = "362--370",
day = "30",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21329",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2009",
}
@Article{Hu:2010:ABF,
author = "Zhongqiao Hu and Jianwen Jiang",
title = "Assessment of biomolecular force fields for molecular
dynamics simulations in a protein crystal",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "2",
pages = "371--380",
day = "30",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21330",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2009",
}
@Article{Toropov:2010:SBO,
author = "Andrey A. Toropov and Alla P. Toropova and Emilio
Benfenati and Danuta Leszczynska and Jerzy
Leszczynski",
title = "{SMILES}-based optimal descriptors: {QSAR} analysis of
fullerene-based {HIV-1 PR} inhibitors by means of
balance of correlations",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "2",
pages = "381--392",
day = "30",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21333",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2009",
}
@Article{Yan:2010:CSE,
author = "Shihai Yan and Sunwoo Kang and Tomoyuki Hayashi and
Shaul Mukamel and Jin Yong Lee",
title = "Computational studies on electron and proton transfer
in phenol-imidazole-base triads",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "2",
pages = "393--402",
day = "30",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21339",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2009",
}
@Article{Zhang:2010:TSRa,
author = "Hui Zhang and Gui-Ling Zhang and Jing-Yao Liu and Miao
Sun and Bo Liu and Ze-Sheng Li",
title = "Theoretical study and rate constants calculation for
the reactions of {SiH$_3$} radical with {SiH$_3$CH$_3$}
and {SiH$_2$ (CH$_3$ )$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "2",
pages = "403--411",
day = "30",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21326",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2009",
}
@Article{Christodouleas:2010:TBE,
author = "Christos Christodouleas and Demetrios Xenides and
Theodore E. Simos",
title = "Trends of the bonding effect on the performance of
{DFT} methods in electric properties calculations: a
pattern recognition and metric space approach on some
{XY$_2$ (X = O, S and Y = H, O, F, S, Cl)} molecules",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "2",
pages = "412--420",
day = "30",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21328",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2009",
}
@Article{Larin:2010:IEB,
author = "A. V. Larin and G. M. Zhidomirov and D. N. Trubnikov
and D. P. Vercauteren",
title = "Ion-exchanged binuclear {Ca$_2$O$_x$} clusters, {$ x =
1 $--4}, as active sites of selective oxidation over
{MOR} and {FAU} zeolites",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "2",
pages = "421--430",
day = "30",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21340",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2009",
}
@Article{Tsipis:2010:DMA,
author = "Athanassios C. Tsipis and Ioannis G. Depastas and
Efstathios E. Karagiannis and Constantinos A. Tsipis",
title = "Diagnosis of magnetoresponsive aromatic and
antiaromatic zones in three-membered rings of $d$- and
$f$-block elements",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "2",
pages = "431--446",
day = "30",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21327",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2009",
}
@Article{Ikegami:2010:FMO,
author = "Tsutomu Ikegami and Toyokazu Ishida and Dmitri G.
Fedorov and Kazuo Kitaura and Yuichi Inadomi and
Hiroaki Umeda and Mitsuo Yokokawa and Satoshi
Sekiguchi",
title = "Fragment molecular orbital study of the electronic
excitations in the photosynthetic reaction center of
{Blastochloris} viridis",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "2",
pages = "447--454",
day = "30",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21272",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2009",
}
@Article{Trott:2010:AVI,
author = "Oleg Trott and Arthur J. Olson",
title = "{AutoDock Vina}: {Improving} the speed and accuracy of
docking with a new scoring function, efficient
optimization, and multithreading",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "2",
pages = "455--461",
day = "30",
month = jan,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21334",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2009",
}
@Article{Najeh:2010:ETS,
author = "Rekik Najeh and Ghalla Houcine and Henryk T. Flakus
and Magdalena Jablonska and Oujia Brahim",
title = "Experimental and theoretical study of the polarized
infrared spectra of the hydrogen bond in 3-thiophenic
acid crystal",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "3",
pages = "463--475",
month = feb,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21324",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2009",
}
@Article{Mok:2010:HLI,
author = "Daniel K. W. Mok and Foo-Tim Chau and Edmond P. F. Lee
and John M. Dyke",
title = "High-level ab initio calculations on {HGeCl} and the
equilibrium geometry of the {$ {\rm \tilde {A}}^1 {\rm
A}' $} state derived from {Franck--Condon} analysis of
the single-vibronic-level emission spectra of {HGeCl}
and {DGeCl}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "3",
pages = "476--491",
month = feb,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21331",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2009",
}
@Article{Cui:2010:SRE,
author = "Peng Cui and Jian Wu and Guiqing Zhang and Russell J.
Boyd",
title = "A simple representation of energy matrix elements in
terms of symmetry-invariant bases",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "3",
pages = "492--496",
month = feb,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21335",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2009",
}
@Article{Sekiya:2010:RCB,
author = "Masahiro Sekiya and Takeshi Noro and Toshikatsu Koga
and Shiro L. Saito",
title = "Relativistic correlating basis sets for {$_{57}$La}
and {$_{89}$Ac}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "3",
pages = "497--499",
month = feb,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21341",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2009",
}
@Article{Ali:2010:RCR,
author = "Mohamad Akbar Ali and B. Rajakumar",
title = "Rate coefficients for the reaction of {OH} with
{CF$_3$CH$_2$CH$_3$ (HFC-263fb)} between 200 and 400
{K}: ab initio, {DFT}, and transition state theory
calculations",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "3",
pages = "500--509",
month = feb,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21336",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jun 2009",
}
@Article{Ji:2010:KMH,
author = "Yue-Meng Ji and Fenglei Cao and Hui Gao and Xiangzhi
Li and Cunyuan Zhao and Chengyong Su and Jing-Yao Liu
and Ze-Sheng Li",
title = "On the kinetic mechanism of the hydrogen abstraction
reactions of the hydroxyl radical with {CH$_3$CF$_2$Cl}
and {CH$_3$CFCl$_2$}: a dual level direct dynamics
study",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "3",
pages = "510--519",
month = feb,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21343",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jun 2009",
}
@Article{Galvez:2010:TST,
author = "Jes{\'u}s G{\'a}lvez and Antonio Guirado",
title = "A theoretical study of topomerization of imine
systems: {Inversion}, rotation or mixed mechanisms?",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "3",
pages = "520--531",
month = feb,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21323",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jun 2009",
}
@Article{Zhang:2010:ESO,
author = "Yong Zhang and Wenhua Xu and Qiming Sun and Wenli Zou
and Wenjian Liu",
title = "Excited states of {OsO$_4$}: a comprehensive
time-dependent relativistic density functional theory
study",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "3",
pages = "532--551",
month = feb,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21344",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jun 2009",
}
@Article{Baranowska:2010:PBS,
author = "Angelika Baranowska and Andrzej J. Sadlej",
title = "Polarized basis sets for accurate calculations of
static and dynamic electric properties of molecules",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "3",
pages = "552--560",
month = feb,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21348",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jun 2009",
}
@Article{Hendrickx:2010:UTA,
author = "Pieter M. S. Hendrickx and Francisco Corzana and
Stefaan Depraetere and Dirk A. Tourw{\'e} and Koen
Augustyns and Jos{\'e} C. Martins",
title = "The use of time-averaged {$^3$J$_{HH}$} restrained
molecular dynamics {(tar-MD)} simulations for the
conformational analysis of five-membered ring systems:
{Methodology} and applications",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "3",
pages = "561--572",
month = feb,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21345",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jun 2009",
}
@Article{Quapp:2010:TST,
author = "Wolfgang Quapp and Alraune Zech",
title = "Transition state theory with {Tsallis} statistics",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "3",
pages = "573--585",
month = feb,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21349",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jun 2009",
}
@Article{Fan:2010:NDB,
author = "Feng Fan and Jiagao Cheng and Zhong Li and Xiaoyong Xu
and Xuhong Qian",
title = "Novel dimer based descriptors with solvational
computation for {QSAR} study of oxadiazoylbenzoyl-ureas
as novel insect-growth regulators",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "3",
pages = "586--591",
month = feb,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21350",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jun 2009",
}
@Article{Cao:2010:NSO,
author = "Dong-Sheng Cao and Yi-Zeng Liang and Qing-Song Xu and
Hong-Dong Li and Xian Chen",
title = "A new strategy of outlier detection for {QSAR\slash
QSPR}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "3",
pages = "592--602",
month = feb,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21351",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jun 2009",
}
@Article{Ko:2010:CIC,
author = "Youn Jo Ko and Won Ho Jo",
title = "Chloride ion conduction without water coordination in
the pore of {ClC} protein",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "3",
pages = "603--611",
month = feb,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21432",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jun 2009",
}
@Article{Gillessen:2010:CSI,
author = "Michael Gille{\ss}en and Richard Dronskowski",
title = "A combinatorial study of inverse {Heusler} alloys by
first-principles computational methods",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "3",
pages = "612--619",
month = feb,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21358",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jun 2009",
}
@Article{Ruscio:2010:HHS,
author = "Jory Z. Ruscio and Nicolas L. Fawzi and Teresa
Head-Gordon",
title = "How hot? {Systematic} convergence of the replica
exchange method using multiple reservoirs",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "3",
pages = "620--627",
month = feb,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21355",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jun 2009",
}
@Article{Liu:2010:DTD,
author = "Tao Liu and Bao-Hui Xia and Qing-Chuan Zheng and Xin
Zhou and Qing-Jiang Pan and Hong-Xing Zhang",
title = "{DFT\slash TD-DFT} investigation on {Ir(III)}
complexes with {$N$}-heterocyclic carbene ligands:
{Geometries}, electronic structures, absorption, and
phosphorescence properties",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "3",
pages = "628--638",
month = feb,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21360",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jun 2009",
}
@Article{Youngs:2010:AAC,
author = "T. G. A. Youngs",
title = "{Aten} --- an application for the creation, editing,
and visualization of coordinates for glasses, liquids,
crystals, and molecules",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "3",
pages = "639--648",
month = feb,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21359",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jun 2009",
}
@Article{Schupbach:2010:FTC,
author = "Thierry Sch{\"u}pbach and Vincent Zoete and Brice
Tsakam-Sotch{\'e} and Olivier Michielin",
title = "{Fourier} transform convolution integrals applied to
generalized {Born} molecular volume",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "3",
pages = "649--659",
month = feb,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21338",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jun 2009",
}
@Article{Feldkamp:2010:CDN,
author = "Udo Feldkamp",
title = "{CANADA}: {Designing} nucleic acid sequences for
nanobiotechnology applications",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "3",
pages = "660--663",
month = feb,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21353",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:23 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jun 2009",
}
@Article{Schlund:2010:PTE,
author = "Sebastian Schlund and Eline M. Bas{\'\i}lio Janke and
Klaus Weisz and Bernd Engels",
title = "Predicting the tautomeric equilibrium of acetylacetone
in solution. {I}. {The} right answer for the wrong
reason?",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "4",
pages = "665--670",
month = mar,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21354",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jun 2009",
}
@Article{Vanommeslaeghe:2010:CGF,
author = "K. Vanommeslaeghe and E. Hatcher and C. Acharya and S.
Kundu and S. Zhong and J. Shim and E. Darian and O.
Guvench and P. Lopes and I. Vorobyov and A. D.
{Mackerell Jr.}",
title = "{CHARMM} general force field: a force field for
drug-like molecules compatible with the {CHARMM}
all-atom additive biological force fields",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "4",
pages = "671--690",
month = mar,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21367",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jul 2009",
}
@Article{Anandakrishnan:2010:ABN,
author = "Ramu Anandakrishnan and Alexey V. Onufriev",
title = "An {$ N \log N $} approximation based on the natural
organization of biomolecules for speeding up the
computation of long range interactions",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "4",
pages = "691--706",
month = mar,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21357",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
keywords = "fast multipole method",
onlinedate = "30 Jun 2009",
}
@Article{Vilar:2010:LSB,
author = "Santiago Vilar and Joel Karpiak and Stefano Costanzi",
title = "Ligand and structure-based models for the prediction
of ligand-receptor affinities and virtual screenings:
{Development} and application to the $ \beta_2
$-adrenergic receptor",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "4",
pages = "707--720",
month = mar,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21346",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jun 2009",
}
@Article{Wang:2010:CHE,
author = "Selina C. Wang and Peter A. Beal and Dean J.
Tantillo",
title = "Covalent hydration energies for purine analogs by
quantum chemical methods",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "4",
pages = "721--725",
month = mar,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21364",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jun 2009",
}
@Article{Maupetit:2010:FML,
author = "Julien Maupetit and Philippe Derreumaux and Pierre
Tuff{\'e}ry",
title = "A fast method for large-scale {De Novo} peptide and
miniprotein structure prediction",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "4",
pages = "726--738",
month = mar,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21365",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jun 2009",
}
@Article{Tawari:2010:PME,
author = "Nilesh R. Tawari and Mariam S. Degani",
title = "Pharmacophore mapping and electronic feature analysis
for a series of nitroaromatic compounds with
antitubercular activity",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "4",
pages = "739--751",
month = mar,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21371",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jun 2009",
}
@Article{Rao:2010:ISM,
author = "Hanbing Rao and Zerong Li and Xiangyuan Li and Xiaohua
Ma and Choongyong Ung and Hu Li and Xianghui Liu and
Yuzong Chen",
title = "Identification of small molecule aggregators from
large compound libraries by support vector machines",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "4",
pages = "752--763",
month = mar,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21347",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jun 2009",
}
@Article{Palfi:2010:SHL,
author = "Vill{\H{o}} K. P{\'a}lfi and Andr{\'a}s Perczel",
title = "Stability of the hydration layer of tropocollagen: a {
QM} study",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "4",
pages = "764--777",
month = mar,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21361",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jun 2009",
}
@Article{Li:2010:EGC,
author = "Hui Li and Dmitri G. Fedorov and Takeshi Nagata and
Kazuo Kitaura and Jan H. Jensen and Mark S. Gordon",
title = "Energy gradients in combined fragment molecular
orbital and polarizable continuum model {(FMO\slash
PCM)} calculation",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "4",
pages = "778--790",
month = mar,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21363",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jun 2009",
}
@Article{Murata:2010:LSE,
author = "Katsumi Murata and Naoya Nagata and Isao Nakanishi and
Kazuo Kitaura",
title = "Ligand shape emerges in solvent dipole ordering region
at ligand binding site of protein",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "4",
pages = "791--796",
month = mar,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21362",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jun 2009",
}
@Article{Rastelli:2010:FAP,
author = "Giulio Rastelli and Alberto {Del Rio} and Gianluca
Degliesposti and Miriam Sgobba",
title = "Fast and accurate predictions of binding free energies
using {MM-PBSA} and {MM-GBSA}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "4",
pages = "797--810",
month = mar,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21372",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jun 2009",
}
@Article{Truchon:2010:UEP,
author = "Jean-Fran{\c{c}}ois Truchon and Anthony Nicholls and
J. Andrew Grant and Radu I. Iftimie and Beno{\^\i}t
Roux and Christopher I. Bayly",
title = "Using electronic polarization from the internal
continuum {(EPIC)} for intermolecular interactions",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "4",
pages = "811--824",
month = mar,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21369",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jul 2009",
}
@Article{Zhang:2010:AFE,
author = "Laibin Zhang and Huifang Li and Jilai Li and Xiaohua
Chen and Yuxiang Bu",
title = "Absorption and fluorescence emission spectroscopic
characters of naphtho-homologated yy-{DNA} bases and
effect of methanol solution and base pairing",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "4",
pages = "825--836",
month = mar,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21376",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jul 2009",
}
@Article{Genheden:2010:HOS,
author = "Samuel Genheden and Ulf Ryde",
title = "How to obtain statistically converged {MM\slash GBSA}
results",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "4",
pages = "837--846",
month = mar,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21366",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jul 2009",
}
@Article{Wang:2010:GTI,
author = "Ling Wang and Boris Stumm and Volkhard Helms",
title = "Graph-theoretical identification of dissociation
pathways on free energy landscapes of biomolecular
interaction",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "4",
pages = "847--854",
month = mar,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21368",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jul 2009",
}
@Article{Noel:2010:USI,
author = "Yves Noel and Philippe D'arco and Raffaella Demichelis
and Claudio M. Zicovich-Wilson and Roberto Dovesi",
title = "On the use of symmetry in the ab initio quantum
mechanical simulation of nanotubes and related
materials",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "4",
pages = "855--862",
month = mar,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21370",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jul 2009",
}
@Article{Yu:2010:TSN,
author = "Guang Tao Yu and Wei Chen and Feng Long Gu and Yuriko
Aoki",
title = "Theoretical study on nonlinear optical properties of
the {Li$^+$ [calix[4]pyrrole]Li$^-$} dimer, trimer and
its polymer with diffuse excess electrons",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "4",
pages = "863--870",
month = mar,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21373",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jul 2009",
}
@Article{Zheng:2010:DFTa,
author = "Xiaoyan Zheng and Xueye Wang and Shanfeng Yi and
Nuanqing Wang and Yueming Peng",
title = "Density functional theory study of the free and
tetraprotonated spheroidal macrotricyclic ligands and
the complexes with halide anions: {F$^-$}, {Cl$^-$},
{Br$^-$}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "4",
pages = "871--881",
month = mar,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21352",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jul 2009",
}
@Article{Planche:2010:DNA,
author = "Alejandro Speck Planche and Marcus Tulius Scotti and
Vicente de Paulo Emerenciano and Am{\'e}rica
Garc{\'\i}a L{\'o}pez and Enrique Molina P{\'e}rez and
Eugenio Uriarte",
title = "Designing novel antitrypanosomal agents from a mixed
graph-theoretical substructural approach",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "4",
pages = "882--894",
month = mar,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21374",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jul 2009",
}
@Article{Springborg:2010:BRC,
author = "Michael Springborg",
title = "Book review: {{\booktitle{Computational Chemistry
Workbook}}, by Thomas Heine, Jan-Ole Joswig, and Achim
Gelessus, Wiley-VCH Verlag GmbH \& Co. KGaA, Weinheim,
2009, 250 pp. ISBN-10 3-527-32442-9}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "4",
pages = "895--896",
month = mar,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21505",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2010",
}
@Article{Choi:2010:NAD,
author = "Hwanho Choi and Hongsuk Kang and Hwangseo Park",
title = "New angle-dependent potential energy function for
backbone--backbone hydrogen bond in protein--protein
interactions",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "5",
pages = "897--903",
day = "15",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21378",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jul 2009",
}
@Article{Allen:2010:EAM,
author = "Benjamin D. Allen and Stephen L. Mayo",
title = "An efficient algorithm for multistate protein design
based on {FASTER}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "5",
pages = "904--916",
day = "15",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21375",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2009",
}
@Article{Alonso:2010:USA,
author = "Mercedes Alonso and Bernardo Herrad{\'o}n",
title = "A universal scale of aromaticity for $ \pi $-organic
compounds",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "5",
pages = "917--928",
day = "15",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21377",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2009",
}
@Article{Assadollahzadeh:2010:EPS,
author = "Behnam Assadollahzadeh and Sascha Sch{\"a}fer and
Peter Schwerdtfeger",
title = "Electronic properties for small tin clusters {Sn$_n$}
($ n \leq 20 $ ) from density functional theory and the
convergence toward the solid state",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "5",
pages = "929--937",
day = "15",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21381",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Aug 2009",
}
@Article{Gao:2010:TSG,
author = "Chao Gao and Hua-Qing Yang and Jian Xu and Song Qin
and Chang-Wei Hu",
title = "Theoretical study on the gas-phase reaction mechanism
between rhodium monoxide and methane for methanol
production",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "5",
pages = "938--953",
day = "15",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21382",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Aug 2009",
}
@Article{Takano:2010:ESH,
author = "Yu Takano and Haruki Nakamura",
title = "Electronic structures of heme $a$ of cytochrome $c$
oxidase in the redox states --- charge density
migration to the propionate groups of heme $a$",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "5",
pages = "954--962",
day = "15",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21379",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jul 2009",
}
@Article{Campen:2010:IES,
author = "Richard Kramer Campen and James D. Kubicki",
title = "Interaction energy and the shift in {OH} stretch
frequency on hydrogen bonding for the {H$_2$O} $
\rightarrow $ {H$_2$O}, {CH$_3$OH} $ \rightarrow $
{H$_2$O}, and {H$_2$O} $ \rightarrow $ {CH$_3$OH}
dimers",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "5",
pages = "963--972",
day = "15",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21380",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Aug 2009",
}
@Article{Li:2010:NSI,
author = "Jiazhong Li and Shuyan Li and Beilei Lei and Huanxiang
Liu and Xiaojun Yao and Mancang Liu and Paola
Gramatica",
title = "A new strategy to improve the predictive ability of
the local lazy regression and its application to the
{QSAR} study of melanin-concentrating hormone receptor
1 antagonists",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "5",
pages = "973--985",
day = "15",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21383",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Aug 2009",
}
@Article{Huang:2010:IPE,
author = "Zheng Guo Huang and Lei Yu and Yu Mei Dai",
title = "An ab initio potential energy surface and vibrational
energy levels of {ZnH$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "5",
pages = "986--993",
day = "15",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21384",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Aug 2009",
}
@Article{Ghysels:2010:CSV,
author = "An Ghysels and Veronique {Van Speybroeck} and Ewald
Pauwels and Saron Catak and Bernard R. Brooks and
Dimitri {Van Neck} and Michel Waroquier",
title = "Comparative study of various normal mode analysis
techniques based on partial {Hessians}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "5",
pages = "994--1007",
day = "15",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21386",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Oct 2009",
}
@Article{Holland:2010:EEC,
author = "Jason P. Holland and Jennifer C. Green",
title = "Evaluation of exchange-correlation functionals for
time-dependent density functional theory calculations
on metal complexes",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "5",
pages = "1008--1014",
day = "15",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21385",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Sep 2009",
}
@Article{Lev:2010:QMI,
author = "Bogdan Lev and Rui Zhang and Aur{\'e}lien de la Lande
and Dennis Salahub and Sergei Yu Noskov",
title = "The {QM--MM} interface for {CHARMM--deMon}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "5",
pages = "1015--1023",
day = "15",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21387",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2009",
}
@Article{Condic-Jurkic:2010:CQM,
author = "Karmen Condic-Jurkic and Hendrik Zipse and David M.
Smith",
title = "A compound {QM\slash MM} procedure: {Comparative}
performance on a pyruvate formate-lyase model system",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "5",
pages = "1024--1035",
day = "15",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21389",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Oct 2009",
}
@Article{Wang:2010:IIC,
author = "Chang-Sheng Wang and Chang-Liang Sun",
title = "Investigation on the individual contributions of {N
{H\dottedbond{}O} C} and {C {H\dottedbond{}O} C}
interactions to the binding energies of $ \beta $-sheet
models",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "5",
pages = "1036--1044",
day = "15",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21390",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Oct 2009",
}
@Article{Yao:2010:SDS,
author = "Yu-Hua Yao and Qi Dai and Ling Li and Xu-Ying Nan and
Ping-An He and Yao-Zhou Zhang",
title = "Similarity\slash dissimilarity studies of protein
sequences based on a new {$2$D} graphical
representation",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "5",
pages = "1045--1052",
day = "15",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21391",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Sep 2009",
}
@Article{Tognetti:2010:HCC,
author = "Vincent Tognetti and Pascal {Le Floch} and Carlo
Adamo",
title = "How the choice of a computational model could rule the
chemical interpretation: the {Ni(II)} catalyzed
ethylene dimerization as a case study",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "5",
pages = "1053--1062",
day = "15",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21392",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Oct 2009",
}
@Article{Ferro:2010:AQC,
author = "Noel Ferro and Thomas Bredow",
title = "Assessment of quantum-chemical methods for electronic
properties and geometry of signaling biomolecules",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "5",
pages = "1063--1079",
day = "15",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21393",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Nov 2009",
}
@Article{Vorobjev:2010:BDM,
author = "Yury N. Vorobjev",
title = "Blind docking method combining search of
low-resolution binding sites with ligand pose
refinement by molecular dynamics-based global
optimization",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "5",
pages = "1080--1092",
day = "15",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21394",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Oct 2009",
}
@Article{Brylinski:2010:QDL,
author = "Michal Brylinski and Jeffrey Skolnick",
title = "{Q-Dock$^{LHM}$}: {Low}-resolution refinement for
ligand comparative modeling",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "5",
pages = "1093--1105",
day = "15",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21395",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Oct 2009",
}
@Article{Marsili:2010:OMD,
author = "Simone Marsili and Giorgio Federico Signorini and
Riccardo Chelli and Massimo Marchi and Piero Procacci",
title = "{ORAC}: a molecular dynamics simulation program to
explore free energy surfaces in biomolecular systems at
the atomistic level",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "5",
pages = "1106--1116",
day = "15",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21388",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:24 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Oct 2009",
}
@Article{Poger:2010:NFF,
author = "David Poger and Wilfred F. {Van Gunsteren} and Alan E.
Mark",
title = "A new force field for simulating phosphatidylcholine
bilayers",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1117--1125",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21396",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Oct 2009",
}
@Article{Sun:2010:TKS,
author = "Jingyu Sun and Yizhen Tang and Hao Sun and Xiujuan Jia
and Xiumei Pan and Rongshun Wang",
title = "Theoretical and kinetic study of the {H +
C$_2$H$_5$CN} reaction",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1126--1134",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21397",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Oct 2009",
}
@Article{Kleesiek:2010:RSS,
author = "Jens Kleesiek and Andrew E. Torda",
title = "{RNA} secondary structure prediction using a
self-consistent mean field approach",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1135--1142",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21398",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Nov 2009",
}
@Article{Kozlowska:2010:DSCa,
author = "Urszula Koz{\l}owska and Adam Liwo and Harold A.
Scheraga",
title = "Determination of side-chain-rotamer and side-chain and
backbone virtual-bond-stretching potentials of mean
force from {AM1} energy surfaces of terminally-blocked
amino-acid residues, for coarse-grained simulations of
protein structure and folding. {I}. {The} method",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1143--1153",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21399",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jan 2010",
}
@Article{Kozlowska:2010:DSCb,
author = "Urszula Koz{\l}owska and Gia G. Maisuradze and Adam
Liwo and Harold A. Scheraga",
title = "Determination of side-chain-rotamer and side-chain and
backbone virtual-bond-stretching potentials of mean
force from {AM1} energy surfaces of terminally-blocked
amino-acid residues, for coarse-grained simulations of
protein structure and folding. {II}. {Results},
comparison with statistical potentials, and
implementation in the {UNRES} force field",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1154--1167",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21402",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Dec 2009",
}
@Article{Jono:2010:MIQ,
author = "Ryota Jono and Yuusuke Watanabe and Kentaro Shimizu
and Tohru Terada",
title = "Multicanonical ab inito {QM\slash MM} molecular
dynamics simulation of a peptide in an aqueous
environment",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1168--1175",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21401",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Oct 2009",
}
@Article{Baranowska:2010:MSO,
author = "Angelika Baranowska and Krzysztof Z.
{\L}{\k{a}}czkowski and Andrzej J. Sadlej",
title = "Model studies of the optical rotation, and theoretical
determination of its sign for $ \beta $-pinene and
{\em trans\/}-pinane",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1176--1181",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21403",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Sep 2009",
}
@Article{Kumar:2010:IEC,
author = "K. Senthil Kumar and Archita Patnaik",
title = "Intramolecular electronic communication in a
dimethylaminoazobenzene--fullerene {C$_{60}$} dyad: an
experimental and {TD-DFT} study",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1182--1194",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21404",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Oct 2009",
}
@Article{Lim:2010:TDS,
author = "Len Herald V. Lim and Andreas B. Pribil and Andreas E.
Ellmerer and Bernhard R. Randolf and Bernd M. Rode",
title = "Temperature dependence of structure and dynamics of
the hydrated {Ca$^{2+}$} ion according to ab initio
quantum mechanical charge field and classical molecular
dynamics",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1195--1200",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21405",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Oct 2009",
}
@Article{Zheng:2010:ITA,
author = "Xiaoqi Zheng and Chun Li and Jun Wang",
title = "An information-theoretic approach to the prediction of
protein structural class",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1201--1206",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21406",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Sep 2009",
}
@Article{Safi:2010:RDE,
author = "Maria Safi and Ryan H. Lilien",
title = "Restricted dead-end elimination: {Protein} redesign
with a bounded number of residue mutations",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1207--1215",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21407",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Nov 2009",
}
@Article{Wu:2010:QMS,
author = "Hao Wu and Alana Canfield and Jhashanath Adhikari and
Shuanghong Huo",
title = "Quantum mechanical studies on model $ \alpha $-pleated
sheets",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1216--1223",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21408",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Oct 2009",
}
@Article{Borrelli:2010:EHR,
author = "Kenneth W. Borrelli and Benjamin Cossins and Victor
Guallar",
title = "Exploring hierarchical refinement techniques for
induced fit docking with protein and ligand
flexibility",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1224--1235",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21409",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Nov 2009",
}
@Article{Black:2010:BHH,
author = "Gr{\'a}inne Black and John M. Simmie",
title = "Barrier heights for {H}-atom abstraction by
{H{\.O}$_2$} from $n$-butanol --- a simple yet exacting
test for model chemistries?",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1236--1248",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21410",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Oct 2009",
}
@Article{Yang:2010:SPS,
author = "Xue-Gang Yang and Wei Lv and Yu-Zong Chen and Ying
Xue",
title = "In silico prediction and screening of $ \gamma
$-secretase inhibitors by molecular descriptors and
machine learning methods",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1249--1258",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21411",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Oct 2009",
}
@Article{Mehdi:2010:ESR,
author = "Ahmed Mehdi and Legesse Adane and Dhilon S. Patel and
Prasad V. Bharatam",
title = "Electronic structure and reactivity of guanylthiourea:
a quantum chemical study",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1259--1267",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21412",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Nov 2009",
}
@Article{Eastman:2010:ENI,
author = "Peter Eastman and Vijay S. Pande",
title = "Efficient nonbonded interactions for molecular
dynamics on a graphics processing unit",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1268--1272",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21413",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Oct 2009",
}
@Article{Lopes:2010:CDP,
author = "Anne Lopes and Marcel Schmidt Am Busch and Thomas
Simonson",
title = "Computational design of protein--ligand binding:
{Modifying} the specificity of asparaginyl-{tRNA}
synthetase",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1273--1286",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21414",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Oct 2009",
}
@Article{Takenaka:2010:OSS,
author = "Norio Takenaka and Yoshiyuki Koyano and Yukinori
Nakagawa and Masataka Nagaoka",
title = "An optimum strategy for solution chemistry using
semiempirical molecular orbital method: {Importance} of
description of charge distribution",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1287--1296",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21416",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Oct 2009",
}
@Article{Matta:2010:HDM,
author = "Ch{\'e}rif F. Matta",
title = "How dependent are molecular and atomic properties on
the electronic structure method? {Comparison} of
{Hartree--Fock}, {DFT}, and {MP2} on a biologically
relevant set of molecules",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1297--1311",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21417",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Oct 2009",
}
@Article{Yousfi:2010:REM,
author = "N. Yousfi and M. Sekkal-Rahal and A. Sayede and M.
Springborg",
title = "Relaxed energetic maps of $ \kappa $-carrabiose: a {
DFT} study",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1312--1320",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21497",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Feb 2010",
}
@Article{Borras-Almenar:2010:MPC,
author = "J. J. Borr{\'a}s-Almenar and S. Cardona-Serra and J.
M. Clemente-Juan and E. Coronado and A. V. Palii and B.
S. Tsukerblat",
title = "{MVPACK}: a package to calculate energy levels and
magnetic properties of high nuclearity mixed valence
clusters",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1321--1332",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21400",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Dec 2009",
}
@Article{Rzepiela:2010:RAD,
author = "Andrzej J. Rzepiela and Lars V. Sch{\"a}fer and
Nicolae Goga and H. Jelger Risselada and Alex H. {De
Vries} and Siewert J. Marrink",
title = "Reconstruction of atomistic details from
coarse-grained structures",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1333--1343",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21415",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jan 2010",
}
@Article{Anonymous:2010:JCC,
author = "Anonymous",
title = "{Journal of Computational Chemistry, Volume 31, Number
2, January 30, 2010}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "1344--1344",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21522",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2010",
}
@Article{Anonymous:2010:CFE,
author = "Anonymous",
title = "Computing free energy hypersurfaces for anisotropic
intermolecular associations",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "6",
pages = "",
day = "30",
month = apr,
year = "2010",
CODEN = "JCCHDD",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2009",
}
@Article{Cickovski:2010:MMD,
author = "Trevor Cickovski and Santanu Chatterjee and Jacob
Wenger and Christopher R. Sweet and Jes{\'u}s A.
Izaguirre",
title = "{MDLab}: a molecular dynamics simulation prototyping
environment",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1345--1356",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21418",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Oct 2009",
}
@Article{Okumura:2010:CPL,
author = "Hisashi Okumura and Emilio Gallicchio and Ronald M.
Levy",
title = "Conformational populations of ligand-sized molecules
by replica exchange molecular dynamics and temperature
reweighting",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1357--1367",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21419",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Oct 2009",
}
@Article{Chen:2010:AFE,
author = "Changjun Chen and Yi Xiao",
title = "Accurate free energy calculation along optimized
paths",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1368--1375",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21420",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Oct 2009",
}
@Article{Qi:2010:DSA,
author = "Na Qi and Rong-Zhen Liao and Jian-Guo Yu and
Ruo-Zhuang Liu",
title = "{DFT} study of the asymmetric nitroaldol {(Henry)}
reaction catalyzed by a dinuclear {Zn} complex",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1376--1384",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21422",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2009",
}
@Article{Chu:2010:QMQ,
author = "Tianshu Chu",
title = "Quantum mechanics and quasiclassical study of the
{H\slash D + FO $ \rightarrow $ OH\slash OD + F},
{HF\slash DF + O} reactions: {Chemical}
stereodynamics",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1385--1396",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21423",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Oct 2009",
}
@Article{Li:2010:TSH,
author = "Wen-Zuo Li and Jian-Bo Cheng and Qing-Zhong Li and
Bao-An Gong and Jia-Zhong Sun",
title = "Theoretical study on {HBO$^+$} and {HOB$^+$} cations
using multiconfiguration second-order perturbation
theory",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1397--1401",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21424",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Oct 2009",
}
@Article{Malolepsza:2010:SAC,
author = "Edyta Ma{\l}olepsza and Birgit Strodel and Mey Khalili
and Semen Trygubenko and Szilard N. Fejer and David J.
Wales",
title = "Symmetrization of the {AMBER} and {CHARMM} force
fields",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1402--1409",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21425",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See erratum \cite{Malolepsza:2012:ESA}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2010",
}
@Article{Jiang:2010:SRP,
author = "Xiao-Nan Jiang and Chang-Liang Sun and Chang-Sheng
Wang",
title = "A scheme for rapid prediction of cooperativity in
hydrogen bond chains of formamides, acetamides, and
{$N$}-methylformamides",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1410--1420",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21426",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Nov 2009",
}
@Article{Qu:2010:RPP,
author = "Yena Qu and Kehe Su and Xin Wang and Yan Liu and
Qingfeng Zeng and Laifei Cheng and Litong Zhang",
title = "Reaction pathways of propene pyrolysis",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1421--1442",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21427",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2010",
}
@Article{Rafati:2010:CMC,
author = "Amir Abbas Rafati and Sayed Majid Hashemianzadeh and
Zabiollah Bolboli Nojini and Negin Naghshineh",
title = "Canonical {Monte Carlo} simulation of adsorption of
{O$_2$} and {N$_2$} mixture on single walled carbon
nanotube at different temperatures and pressures",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1443--1449",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21428",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2010",
}
@Article{Chidthong:2010:ESP,
author = "Rungtiwa Chidthong and Supa Hannongbua",
title = "Excited state properties, fluorescence energies, and
lifetimes of a poly(fluorene-phenylene), based on
{TD-DFT} investigation",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1450--1457",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21429",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Oct 2009",
}
@Article{Zheng:2010:DFTb,
author = "Xiaoyan Zheng and Xueye Wang and Shanfeng Yi and
Nuanqing Wang and Yueming Peng",
title = "Density functional theory study of
calix[4]arene-{$N$}-azacrown-5,
calix[4]arene-{$N$}-phenyl-azacrown-5, and their
complexes with alkali-metal cations: {Na$^+$}, {K$^+$},
and {Rb$^+$}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1458--1468",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21430",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Oct 2009",
}
@Article{Weijo:2010:WFP,
author = "Ville Weijo and Maharavo Randrianarivony and Helmut
Harbrecht and Luca Frediani",
title = "Wavelet formulation of the polarizable continuum
model",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1469--1477",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21431",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Oct 2009",
}
@Article{Zhu:2010:IAP,
author = "Lin Zhu and Jie Yang and Jiang-Ning Song and Kuo-Chen
Chou and Hong-Bin Shen",
title = "Improving the accuracy of predicting disulfide
connectivity by feature selection",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1478--1485",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21433",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2010",
}
@Article{Miljacic:2010:RTA,
author = "Lj. Miljacic and D. E. Ellis",
title = "Radial-template approach for accurate density
representation in computational quantum theory",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1486--1494",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21435",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Dec 2009",
}
@Article{Marques:2010:GCL,
author = "J. M. C. Marques and A. A. C. C. Pais and P. E.
Abreu",
title = "Generation and characterization of low-energy
structures in atomic clusters",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1495--1503",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21436",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Oct 2009",
}
@Article{Bezugly:2010:ELIa,
author = "Viktor Bezugly and Pawel Wielgus and Miroslav Kohout
and Frank R. Wagner",
title = "Electron localizability indicators {ELI--D} and {ELIA}
for highly correlated wavefunctions of homonuclear
dimers. {I}. {Li$_2$}, {Be$_2$}, {B$_2$}, and {C$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1504--1519",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21437",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2009",
}
@Article{Tang:2010:MKI,
author = "Yizhen Tang and Jingyu Sun and Xiujuan Jia and Hao Sun
and Xiumei Pan and Rongshun Wang",
title = "Mechanistic and kinetic investigations of {N$_2$H$_4$
+ OH} reaction",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1520--1527",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21438",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Nov 2009",
}
@Article{Manz:2010:DRC,
author = "Thomas A. Manz and David S. Sholl",
title = "A dimensionless reaction coordinate for quantifying
the lateness of transition states",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1528--1541",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21440",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Nov 2009",
}
@Article{Gertych:2010:IPS,
author = "Artur Gertych and Jacek Koput",
title = "Ab initio prediction of the structure and
vibration-rotation spectroscopic properties of
{Na$_2$OH} and {K$_2$OH}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1542--1549",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21441",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Oct 2009",
}
@Article{Aleksandrov:2010:MMM,
author = "Alexey Aleksandrov and Thomas Simonson",
title = "A molecular mechanics model for imatinib and
imatinib:kinase binding",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1550--1560",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21442",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2009",
}
@Article{Liu:2010:FDO,
author = "Pu Liu and Dimitris K. Agrafiotis and Douglas L.
Theobald",
title = "Fast determination of the optimal rotational matrix
for macromolecular superpositions",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1561--1563",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21439",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See comment \cite{Kneller:2011:CFD} and reply
\cite{Liu:2011:RCR}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Dec 2009",
}
@Article{Heinz:2010:CSB,
author = "Hendrik Heinz",
title = "Computational screening of biomolecular adsorption and
self-assembly on nanoscale surfaces",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "7",
pages = "1564--1568",
month = may,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21421",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:25 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Oct 2009",
}
@Article{Christ:2010:BIF,
author = "Clara D. Christ and Alan E. Mark and Wilfred F. van
Gunsteren",
title = "Basic ingredients of free energy calculations: a
review",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1569--1582",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21450",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Dec 2009",
}
@Article{Holt:2010:NPI,
author = "Asbj{\o}rn Holt and Jonas Bostr{\"o}m and Gunnar
Karlstr{\"o}m and Roland Lindh",
title = "A {NEMO} potential that includes the
dipole--quadrupole and quadrupole--quadrupole
polarizability",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1583--1591",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21502",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Mar 2010",
}
@Article{Xiong:2010:CDF,
author = "Ying Xiong and Junjun Liu and Guang-Fu Yang and
Chang-Guo Zhan",
title = "Computational determination of fundamental pathway and
activation barriers for acetohydroxyacid
synthase-catalyzed condensation reactions of $ \alpha
$-keto acids",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1592--1602",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21356",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jun 2009",
}
@Article{Sanchez-Garcia:2010:QMS,
author = "Elsa Sanchez-Garcia and Markus Doerr and Walter
Thiel",
title = "{QM\slash MM} study of the absorption spectra of
{DsRed.M1} chromophores",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1603--1612",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21443",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Dec 2009",
}
@Article{Wessel:2010:FPS,
author = "Michael Wessel and Richard Dronskowski",
title = "A first-principles study on the existence and
structures of the lighter alkaline-earth pernitrides",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1613--1617",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21444",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2010",
}
@Article{Pang:2010:SOS,
author = "Xian-Yong Pang and Bin Xing and Li-Qin Xue and
Gui-Chang Wang",
title = "Selective oxidation of styrene on an oxygen-adsorbed
{Cu(111)}: a comparison with {Au(111)}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1618--1624",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21445",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Dec 2009",
}
@Article{Bond:2010:FOS,
author = "Stephen D. Bond and Jehanzeb Hameed Chaudhry and Eric
C. Cyr and Luke N. Olson",
title = "A first-order system least-squares finite element
method for the {Poisson--Boltzmann} equation",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1625--1635",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21446",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Nov 2009",
}
@Article{Schmid:2010:GSS,
author = "Nathan Schmid and Mathias B{\"o}tschi and Wilfred F.
{Van Gunsteren}",
title = "A {GPU} solvent--solvent interaction calculation
accelerator for biomolecular simulations using the
{GROMOS} software",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1636--1643",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21447",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2010",
}
@Article{Maciejczyk:2010:CGM,
author = "Maciej Maciejczyk and Aleksandar Spasic and Adam Liwo
and Harold A. Scheraga",
title = "Coarse-grained model of nucleic acid bases",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1644--1655",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21448",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2009",
}
@Article{Wadnerkar:2010:HUC,
author = "Nitin Wadnerkar and Vijayanand Kalamse and Ajay
Chaudhari",
title = "Hydrogen uptake capacity of {C$_2$H$_4$Sc} and its
ions: a density functional study",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1656--1661",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21449",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2010",
}
@Article{Li:2010:NUH,
author = "Qing-Zhong Li and Xu Dong and Bo Jing and Wen-Zuo Li
and Jian-Bo Cheng and Bao-An Gong and Zhi-Wu Yu",
title = "A new unconventional halogen bond
{C\bond{}X\dottedbond{}H\bond{}M} between {HCCX (X = Cl
and Br)} and {HMH (M = Be and Mg)}: an ab initio
study",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1662--1669",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21451",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Dec 2009",
}
@Article{Cilpa:2010:AIC,
author = "G. Cilpa and M. T. Hyv{\"o}nen and A. Koivuniemi and
M.-L. Riekkola",
title = "Atomistic insight into chondroitin-6-sulfate
glycosaminoglycan chain through quantum mechanics
calculations and molecular dynamics simulation",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1670--1680",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21453",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jan 2010",
}
@Article{Liu:2010:TDT,
author = "J. W. Liu and Z. F. Liu",
title = "Thermal dissociation of tripropylamine as the first
step in the growth of carbon nanotubes inside
{AlPO$_4$-5} channels",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1681--1688",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21454",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2010",
}
@Article{Wang:2010:ALF,
author = "Jun Wang and Ray Luo",
title = "Assessment of linear finite-difference
{Poisson--Boltzmann} solvers",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1689--1698",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21456",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jan 2010",
}
@Article{Takeuchi:2010:GMG,
author = "Hiroshi Takeuchi",
title = "Global minimum geometries of acetylene clusters
{(HCCH)$_n$} with $ n \leq 55 $ obtained by a heuristic
method combined with geometrical perturbations",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1699--1706",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21457",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2010",
}
@Article{Georgieva:2010:QCM,
author = "Polina Georgieva and Fahmi Himo",
title = "Quantum chemical modeling of enzymatic reactions: the
case of histone lysine methyltransferase",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1707--1714",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21458",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2010",
}
@Article{Gan:2010:NFH,
author = "Li-Hua Gan and Jian-Qiang Zhao and Qun Hui",
title = "Nonclassical fullerenes with a heptagon violating the
pentagon adjacency penalty rule",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1715--1721",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21459",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2010",
}
@Article{Puranen:2010:ACD,
author = "J. Santeri Puranen and Mikko J. Vainio and Mark S.
Johnson",
title = "Accurate conformation-dependent molecular
electrostatic potentials for high-throughput in silico
drug discovery",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1722--1732",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21460",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2009",
}
@Article{Makowski:2010:DEC,
author = "Marcin Makowski and Jacek Korchowiec and Feng Long Gu
and Yuriko Aoki",
title = "Describing electron correlation effects in the
framework of the elongation method ---
{Elongation-MP2}: Formalism, implementation and
efficiency",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1733--1740",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21462",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2009",
}
@Article{Preat:2010:PTP,
author = "Julien Preat and Francisco Rodr{\'\i}guez-Ropero and
Juan Torras and Oscar Bertran and David Zanuy and
Carlos Alem{\'a}n",
title = "Parameterization of the torsional potential for
calix[4]arene-substituted poly(thiophene)s",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1741--1751",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21463",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2009",
}
@Article{Lei:2010:NIM,
author = "Yibo Lei and Bingbing Suo and Yusheng Dou and Yubin
Wang and Zhenyi Wen",
title = "New implementations of {MRCI} in semiempirical
frameworks",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1752--1758",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21464",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jan 2010",
}
@Article{Li:2010:TDS,
author = "Guang-Yue Li and Guang-Jiu Zhao and Yu-Hui Liu and
Ke-Li Han and Guo-Zhong He",
title = "{TD--DFT} study on the sensing mechanism of a
fluorescent chemosensor for fluoride: {Excited}-state
proton transfer",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1759--1765",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21466",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2010",
}
@Article{Chen:2010:PIB,
author = "Lei Chen and Ziliang Qian and Kaiyan Fen and Yudong
Cai",
title = "Prediction of interactiveness between small molecules
and enzymes by combining gene ontology and compound
similarity",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1766--1776",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21467",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Dec 2009",
}
@Article{Ferrari:2010:IPS,
author = "Anna Maria Ferrari and Bartolomeo Civalleri and
Roberto Dovesi",
title = "Ab initio periodic study of the conformational
behavior of glycine helical homopeptides",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1777--1784",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21468",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2010",
}
@Article{Kritayakornupong:2010:IQM,
author = "Chinapong Kritayakornupong and Viwat Vchirawongkwin
and Bernd M. Rode",
title = "An ab initio quantum mechanical charge field molecular
dynamics simulation of a dilute aqueous {HCl}
solution",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1785--1792",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21469",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2009",
}
@Article{Schwarz:2010:BRP,
author = "W. H. Eugen Schwarz",
title = "Book review: {{\booktitle{The Periodic Table: Its
Story and Its Significance}}, by Eric R. Scerri,
ISBN-13: 978-0-19-530573-9}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "8",
pages = "1793--1794",
month = jun,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21518",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Mar 2010",
}
@Article{Song:2010:HMP,
author = "Weiyu Song and Jing Wang and Jian Meng and Zhijian
Wu",
title = "Half metallic properties of {LaSrVMoO$_6$}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "9",
pages = "1795--1798",
day = "15",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21499",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2010",
}
@Article{Grudinin:2010:PMM,
author = "Sergei Grudinin and Stephane Redon",
title = "Practical modeling of molecular systems with
symmetries",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "9",
pages = "1799--1814",
day = "15",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21434",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Mar 2010",
}
@Article{Giri:2010:BAS,
author = "Santanab Giri and Debesh Ranjan Roy and Soma Duley and
Arindam Chakraborty and Ramakrishnan Parthasarathi and
Munusamy Elango and Ramadoss Vijayaraj and Venkatesan
Subramanian and Rafael Islas and Gabriel Merino and
Pratim Kumar Chattaraj",
title = "Bonding, aromaticity, and structure of trigonal
dianion metal clusters",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "9",
pages = "1815--1821",
day = "15",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21452",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2009",
}
@Article{Ai:2010:IBF,
author = "Chunzhi Ai and Yan Li and Yonghua Wang and Wei Li and
Peipei Dong and Guangbo Ge and Ling Yang",
title = "Investigation of binding features: {Effects} on the
interaction between {CYP2A6} and inhibitors",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "9",
pages = "1822--1831",
day = "15",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21455",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Mar 2010",
}
@Article{Randic:2010:NGD,
author = "Milan Randi{\'c} and Toma{\v{z}} Pisanski and Marjana
Novi{\v{c}} and Dejan Plav{\v{s}}i{\'c}",
title = "Novel graph distance matrix",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "9",
pages = "1832--1841",
day = "15",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21461",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Mar 2010",
}
@Article{Martorell:2010:FPS,
author = "Benjam{\'\i} Martorell and Anna Clotet and Jordi
Fraxedas",
title = "A first principle study of the structural, vibrational
and electronic properties of tetrathiafulvalene
adsorbed on {Ag(110)} and {Au(110)} surfaces",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "9",
pages = "1842--1852",
day = "15",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21465",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2009",
}
@Article{Lankau:2010:MSE,
author = "Timm Lankau and Chin-Hui Yu",
title = "A model study of the efficiency of the {Asp--His--Ser}
triad",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "9",
pages = "1853--1859",
day = "15",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21470",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2010",
}
@Article{Muller:2010:CCR,
author = "Richard P. Muller and Ann E. Mattsson and Curtis L.
Janssen",
title = "Calculation of chemical reaction energies using the
{AM05} density functional",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "9",
pages = "1860--1863",
day = "15",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21472",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jan 2010",
}
@Article{Project:2010:FFD,
author = "Elad Project and Esther Nachliel and Menachem Gutman",
title = "Force field-dependant structural divergence revealed
during long time simulations of {Calbindin} d9k",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "9",
pages = "1864--1872",
day = "15",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21473",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Dec 2009",
}
@Article{Pesonen:2010:PCI,
author = "Janne Pesonen and Krister O. E. Henriksson",
title = "Polymer conformations in internal (polyspherical)
coordinates",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "9",
pages = "1873--1881",
day = "15",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21474",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2010",
}
@Article{Henriksson:2010:PDT,
author = "Krister O. E. Henriksson and Janne Pesonen",
title = "Polymer dynamics in torsion space",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "9",
pages = "1882--1888",
day = "15",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21475",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2010",
}
@Article{Affentranger:2010:PFC,
author = "Roman Affentranger and Xavier Daura",
title = "Polypeptide folding on a conformational-space network:
{Dependence} of network topology on the structural
discretization procedure",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "9",
pages = "1889--1903",
day = "15",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21476",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2010",
}
@Article{Zhao:2010:PSM,
author = "Erjun Zhao and Jinping Wang and Jian Meng and Zhijian
Wu",
title = "Phase stability and mechanical properties of rhenium
borides by first-principles calculations",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "9",
pages = "1904--1910",
day = "15",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21477",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jan 2010",
}
@Article{Fuhrmann:2010:NLG,
author = "Jan Fuhrmann and Alexander Rurainski and Hans-Peter
Lenhof and Dirk Neumann",
title = "A new {Lamarckian} genetic algorithm for flexible
ligand-receptor docking",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "9",
pages = "1911--1918",
day = "15",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21478",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2010",
}
@Article{Geppert:2010:PPD,
author = "Tim Geppert and Ewgenij Proschak and Gisbert
Schneider",
title = "Protein-protein docking by shape-complementarity and
property matching",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "9",
pages = "1919--1928",
day = "15",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21479",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jan 2010",
}
@Article{Noy:2010:FPP,
author = "Efrat Noy and Amiram Goldblum",
title = "Flexible protein-protein docking based on {Best-First}
search algorithm",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "9",
pages = "1929--1943",
day = "15",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21480",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jan 2010",
}
@Article{Poolmee:2010:IES,
author = "Potjaman Poolmee and Supa Hannongbua",
title = "Investigation of excited-state properties of
fluorene--thiophene oligomers by the {SAC--CI}
theoretical approach",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "10",
pages = "1945--1955",
day = "30",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21490",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2010",
}
@Article{Wu:2010:SAG,
author = "Jingheng Wu and Juan Mei and Sixiang Wen and Siyan
Liao and Jincan Chen and Yong Shen",
title = "A self-adaptive genetic algorithm-artificial neural
network algorithm with leave-one-out cross validation
for descriptor selection in {QSAR} study",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "10",
pages = "1956--1968",
day = "30",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21471",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Apr 2010",
}
@Article{Tsalavoutis:2010:DFI,
author = "John T. Tsalavoutis and Michael P. Sigalas",
title = "Density functional investigation and bonding analysis
of pentacoordinated iron complexes with mixed cyano and
carbonyl ligands",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "10",
pages = "1969--1978",
day = "30",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21481",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jan 2010",
}
@Article{Pongsai:2010:CMM,
author = "Suchaya Pongsai",
title = "Combination of the {Metropolis Monte Carlo} and
{Lattice Statics} method for geometry optimization of
{H-(Al)-ZSM-5}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "10",
pages = "1979--1985",
day = "30",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21482",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Feb 2010",
}
@Article{daSilva:2010:DSF,
author = "J{\'u}lio C. S. da Silva and Roberta P. Dias and
Wagner B. de Almeida and Willian R. Rocha",
title = "{DFT} study of the full catalytic cycle for the
propene hydroformylation catalyzed by a
heterobimetallic {HPt(SnCl$_3$ )(PH$_3$ )$_2$} model
catalyst",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "10",
pages = "1986--2000",
day = "30",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21483",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2010",
}
@Article{Seal:2010:CRG,
author = "Prasenjit Seal",
title = "Carbondioxide rare-gas systems: {Sensitivity} of basis
sets and double-hybrid density functionals",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "10",
pages = "2001--2007",
day = "30",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21484",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2010",
}
@Article{Brown:2010:MMP,
author = "Philip Brown and Christopher J. Woods and Simon
McIntosh-Smith and Frederick R. Manby",
title = "A massively multicore parallelization of the
{Kohn--Sham} energy gradients",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "10",
pages = "2008--2013",
day = "30",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21485",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2010",
}
@Article{Li:2010:MLS,
author = "Huameng Li and Chenglong Li",
title = "Multiple ligand simultaneous docking: {Orchestrated}
dancing of ligands in binding sites of protein",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "10",
pages = "2014--2022",
day = "30",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21486",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Feb 2010",
}
@Article{Niu:2010:RMM,
author = "Cui-Yu Niu and Jiao Jiao and Bin Xing and Gui-Chang
Wang and Xian-He Bu",
title = "Reaction mechanism of methanol decomposition on
{Pt}-based model catalysts: a theoretical study",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "10",
pages = "2023--2037",
day = "30",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21487",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2010",
}
@Article{Qu:2010:DAT,
author = "Zheng-Wang Qu and Hui Zhu",
title = "Do anionic titanium dioxide nano-clusters reach bulk
band gap? {A} density functional theory study",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "10",
pages = "2038--2045",
day = "30",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21488",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Mar 2010",
}
@Article{Pasalic:2010:TSH,
author = "Hasan Pa{\v{s}}ali{\'c} and Ad{\'e}lia J. A. Aquino
and Daniel Tunega and Georg Haberhauer and Martin H.
Gerzabek and Herbert C. Georg and Tatiane F. Moraes and
Kaline Coutinho and Sylvio Canuto and Hans Lischka",
title = "Thermodynamic stability of hydrogen-bonded systems in
polar and nonpolar environments",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "10",
pages = "2046--2055",
day = "30",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21491",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2010",
}
@Article{Yin:2010:TDD,
author = "Shu-Hui Yin and Yufang Liu and Wei Zhang and Ming-Xing
Guo and Peng Song",
title = "Time-dependent density functional theory study on the
hydrogen bonding-induced twisted intramolecular
charge-transfer excited states of 2-(4'-{$N$},
{$N$}-dimethylaminophenyl)imidazo[4,5-b]pyridine",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "10",
pages = "2056--2062",
day = "30",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21492",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2010",
}
@Article{Zhu:2010:EES,
author = "Xiao Zhu and Peter Koenig and Michael Hoffmann and
Arun Yethiraj and Qiang Cui",
title = "Establishing effective simulation protocols for $
\beta $- and $ \alpha $ \slash $ \beta $-peptides.
{III}. {Molecular} mechanical model for acyclic $ \beta
$-amino acids",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "10",
pages = "2063--2077",
day = "30",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21493",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2010",
}
@Article{Nemeth:2010:CIC,
author = "K{\'a}roly N{\'e}meth and Matt Challacombe and Michel
{Van Veenendaal}",
title = "The choice of internal coordinates in complex chemical
systems",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "10",
pages = "2078--2086",
day = "30",
month = jul,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21494",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jan 2010",
}
@Article{Schnupf:2010:PDM,
author = "Udo Schnupf and J. L. Willett and Frank A. Momany",
title = "27 ps {DFT} molecular dynamics simulation of $ \alpha
$-maltose: a reduced basis set study",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "11",
pages = "2087--2097",
month = aug,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21495",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2010",
}
@Article{Gong:2010:IMS,
author = "Li-Dong Gong and Zhong-Zhi Yang",
title = "Investigation of the molecular surface area and
volume: {Defined} and calculated by the molecular face
theory",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "11",
pages = "2098--2108",
month = aug,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21496",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Mar 2010",
}
@Article{Li:2010:EPF,
author = "Xun Li and Yan Li and Tiejun Cheng and Zhihai Liu and
Renxiao Wang",
title = "Evaluation of the performance of four molecular
docking programs on a diverse set of protein-ligand
complexes",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "11",
pages = "2109--2125",
month = aug,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21498",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2010",
}
@Article{Yu:2010:RPC,
author = "Jia-Feng Yu and Xiao Sun",
title = "Reannotation of protein-coding genes based on an
improved graphical representation of {DNA} sequence",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "11",
pages = "2126--2135",
month = aug,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21500",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2010",
}
@Article{He:2010:GRP,
author = "Ping-An He and Yan-Ping Zhang and Yu-Hua Yao and Yi-Fa
Tang and Xu-Ying Nan",
title = "The graphical representation of protein sequences
based on the physicochemical properties and its
applications",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "11",
pages = "2136--2142",
month = aug,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21501",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Mar 2010",
}
@Article{Zheng:2010:MDM,
author = "Xiaoyan Zheng and Xueye Wang and Keqi Shen and
Nuanqing Wang and Yueming Peng",
title = "Molecular design of a ``molecular syringe'' mimic for
metal cations using a 1,3-alternate calix[4]arene
cavity",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "11",
pages = "2143--2156",
month = aug,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21503",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Feb 2010",
}
@Article{Wang:2010:TDD,
author = "Rui Wang and Ce Hao and Peng Li and Ning-Ning Wei and
Jingwen Chen and Jieshan Qiu",
title = "Time-dependent density functional theory study on the
electronic excited-state hydrogen-bonding dynamics of
4-aminophthalimide {(4AP)} in aqueous solution: {4AP}
and {4AP--(H$_2$O)$_{1, 2}$} clusters",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "11",
pages = "2157--2163",
month = aug,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21504",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Mar 2010",
}
@Article{Hu:2010:GDM,
author = "Xiangqian Hu and Hao Hu and David N. Beratan and
Weitao Yang",
title = "A gradient-directed {Monte Carlo} approach for protein
design",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "11",
pages = "2164--2168",
month = aug,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21506",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Feb 2010",
}
@Article{Wolf:2010:GEI,
author = "Maarten G. Wolf and Martin Hoefling and Camilo
Aponte-Santamar{\'\i}a and Helmut Grubm{\"u}ller and
Gerrit Groenhof",
title = "{{\tt g\_membed}}: {Efficient} insertion of a membrane
protein into an equilibrated lipid bilayer with minimal
perturbation",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "11",
pages = "2169--2174",
month = aug,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21507",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See erratum \cite{Wolf:2016:ECG}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Mar 2010",
}
@Article{Ito:2010:SFC,
author = "Yuko Ito and Mitsunori Ikeguchi",
title = "Structural fluctuation and concerted motions in
{F$_1$-ATPase}: a molecular dynamics study",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "11",
pages = "2175--2185",
month = aug,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21508",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Mar 2010",
}
@Article{Hongo:2010:RNG,
author = "Kenta Hongo and Ryo Maezono and Kenichi Miura",
title = "Random number generators tested on quantum {Monte
Carlo} simulations",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "11",
pages = "2186--2194",
month = aug,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21509",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Mar 2010",
}
@Article{Carbo-Dorca:2010:CQSa,
author = "Ramon Carb{\'o}-Dorca and Luz Dary Mercado",
title = "Commentaries on quantum similarity (1): {Density}
gradient quantum similarity",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "11",
pages = "2195--2212",
month = aug,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21510",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Mar 2010",
}
@Article{Kaminsky:2010:CBS,
author = "Jakub Kaminsk{\'y} and Ivan Raich and Kate{\v{r}}ina
Tom{\v{c}}{\'a}kov{\'a} and Petr Bou{\v{r}}",
title = "Conformational behavior of simple furanosides studied
by optical rotation",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "11",
pages = "2213--2224",
month = aug,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21511",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Feb 2010",
}
@Article{Muta:2010:ASF,
author = "Hajime Muta and Noriaki Hirayama",
title = "Alpha sphere filter method: Application of
pseudomolecular descriptors in virtual screening of
{$2$D} chemical structures",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "11",
pages = "2225--2232",
month = aug,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21517",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Mar 2010",
}
@Article{Tan:2010:TIE,
author = "Bisheng Tan and Rufang Peng and Hongbo Li and Bo Jin
and Shijin Chu and Xinping Long",
title = "Theoretical investigation of an energetic fullerene
derivative",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "12",
pages = "2233--2237",
month = sep,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21489",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 May 2010",
}
@Article{Wu:2010:TSC,
author = "Xian-Hui Wu and Guo-Lin Zou and Jun-Min Quan and
Yun-Dong Wu",
title = "A theoretical study on the catalytic mechanism of
{Mus} musculus adenosine deaminase",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "12",
pages = "2238--2247",
month = sep,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21513",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2010",
}
@Article{Wu:2010:MND,
author = "Yong Wu and Lu Jin and Ying Xue and Ik-Mo Lee and Chan
Kyung Kim",
title = "Mechanisms of norbornadiene dimerization to {Binor-S}
using cationic {Co$^I$}, {Rh$^I$}, and {Ir$^I$}
catalysts",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "12",
pages = "2248--2257",
month = sep,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21514",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Feb 2010",
}
@Article{Lai:2010:CSC,
author = "Chin-Hung Lai and Pi-Tai Chou",
title = "A computational study on the capability of
borane-cyclic boryl anion adducts to act as hydrogen
atom donors",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "12",
pages = "2258--2262",
month = sep,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21515",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Mar 2010",
}
@Article{Jia:2010:CSM,
author = "Xiu-Juan Jia and You-Jun Liu and Jing-Yu Sun and Hao
Sun and Fang Wang and Zhong-Min Su and Xiu-Mei Pan and
Rong-Shun Wang",
title = "Computational studies on the mechanism and kinetics of
{Cl} reaction with {C$_2$H$_5$I}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "12",
pages = "2263--2272",
month = sep,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21516",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 May 2010",
}
@Article{Bezugly:2010:ELIb,
author = "Viktor Bezugly and Pawel Wielgus and Miroslav Kohout
and Frank R. Wagner",
title = "Electron localizability indicators {ELI--D} and {ELIA}
for highly correlated wavefunctions of homonuclear
dimers. {II}. {N$_2$}, {O$_2$}, {F$_2$}, and {Ne$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "12",
pages = "2273--2285",
month = sep,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21519",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Mar 2010",
}
@Article{Fias:2010:MDI,
author = "Stijn Fias and Sofie {Van Damme} and Patrick
Bultinck",
title = "Multidimensionality of delocalization indices and
nucleus-independent chemical shifts in polycyclic
aromatic hydrocarbons {II}: {Proof} of further
nonlocality",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "12",
pages = "2286--2293",
month = sep,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21520",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2010",
}
@Article{Oncak:2010:TSM,
author = "Milan On{\v{c}}{\'a}k and Detlef Schr{\"o}der and Petr
Slav{\'\i}{\v{c}}ek",
title = "Theoretical study of the microhydration of mononuclear
and dinuclear {uranium(VI)} species derived from
solvolysis of uranyl nitrate in water",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "12",
pages = "2294--2306",
month = sep,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21521",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Mar 2010",
}
@Article{Waldher:2010:FCF,
author = "Benjamin Waldher and Jadwiga Kuta and Samuel Chen and
Neil Henson and Aurora E. Clark",
title = "{ForceFit}: a code to fit classical force fields to
quantum mechanical potential energy surfaces",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "12",
pages = "2307--2316",
month = sep,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21523",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Mar 2010",
}
@Article{Ishida:2010:BMH,
author = "Hisashi Ishida",
title = "Branch migration of {Holliday} junction in {RuvA}
tetramer complex studied by umbrella sampling
simulation using a path-search algorithm",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "12",
pages = "2317--2329",
month = sep,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21525",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2010",
}
@Article{Zhu:2010:PEF,
author = "Xiao Zhu and Alexander D. {Mackerell Jr.}",
title = "Polarizable empirical force field for
sulfur-containing compounds based on the classical
{Drude} oscillator model",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "12",
pages = "2330--2341",
month = sep,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21527",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2010",
}
@Article{Nagar:2010:MDI,
author = "Shuchi Nagar and Achintya Saha",
title = "Modeling of diarylalkyl-imidazole and
diarylalkyl-triazole derivatives as potent aromatase
inhibitors for treatment of hormone-dependent cancer",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "12",
pages = "2342--2353",
month = sep,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21528",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Mar 2010",
}
@Article{Zare-shahabadi:2010:AAC,
author = "Vali Zare-shahabadi and Fatemeh Abbasitabar",
title = "Application of ant colony optimization in development
of models for prediction of anti-{HIV-1} activity of
{HEPT} derivatives",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "12",
pages = "2354--2362",
month = sep,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21529",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2010",
}
@Article{Tao:2010:TAO,
author = "Peng Tao and H. Bernhard Schlegel",
title = "A toolkit to assist {ONIOM} calculations",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "12",
pages = "2363--2369",
month = sep,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21524",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Mar 2010",
}
@Article{Salehzadeh:2010:TSS,
author = "Sadegh Salehzadeh and Mehdi Bayat",
title = "Theoretical studies on the structure and protonation
of {Cu(II)} complexes of a series of tripodal aliphatic
tetraamines: {Good} correlations with the experimental
data",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "13",
pages = "2371--2380",
month = oct,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21530",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Mar 2010",
}
@Article{Umeda:2010:PFM,
author = "Hiroaki Umeda and Yuichi Inadomi and Toshio Watanabe
and Toru Yagi and Takayoshi Ishimoto and Tsutomu
Ikegami and Hiroto Tadano and Tetsuya Sakurai and Umpei
Nagashima",
title = "Parallel {Fock} matrix construction with distributed
shared memory model for the {FMO--MO} method",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "13",
pages = "2381--2388",
month = oct,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21531",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2010",
}
@Article{Casanova:2010:SME,
author = "David Casanova and Pere Alemany and Santiago Alvarez",
title = "Symmetry measures of the electron density",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "13",
pages = "2389--2404",
month = oct,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21532",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Apr 2010",
}
@Article{Rahalkar:2010:MTA,
author = "Anuja P. Rahalkar and Michio Katouda and Shridhar R.
Gadre and Shigeru Nagase",
title = "Molecular tailoring approach in conjunction with {MP2}
and {Ri-MP2} codes: a comparison with fragment
molecular orbital method",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "13",
pages = "2405--2418",
month = oct,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21533",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2010",
}
@Article{Lin:2010:UOS,
author = "Zhixiong Lin and Haiyan Liu and Wilfred F. van
Gunsteren",
title = "Using one-step perturbation to predict the effect of
changing force-field parameters on the simulated
folding equilibrium of a $ \beta $-peptide in
solution",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "13",
pages = "2419--2427",
month = oct,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21534",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2010",
}
@Article{Scott:2010:SLD,
author = "Gregory Scott and Martin Gruebele",
title = "Solving the low dimensional {Smoluchowski} equation
with a singular value basis set",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "13",
pages = "2428--2433",
month = oct,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21535",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2010",
}
@Article{Grauffel:2010:FFP,
author = "C{\'e}dric Grauffel and Roland H. Stote and Annick
Dejaegere",
title = "Force field parameters for the simulation of modified
histone tails",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "13",
pages = "2434--2451",
month = oct,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21536",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2010",
}
@Article{Carbo-Dorca:2010:CQSb,
author = "R. Carb{\'o}-Dorca and E. Besal{\'u}",
title = "Communications on quantum similarity (2): a geometric
discussion on holographic electron density theorem and
confined quantum similarity measures",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "13",
pages = "2452--2462",
month = oct,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21537",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Apr 2010",
}
@Article{Venkatesan:2010:MDS,
author = "Santhosh Kannan Venkatesan and Anil Kumar Shukla and
Vikash Kumar Dubey",
title = "Molecular docking studies of selected tricyclic and
quinone derivatives on trypanothione reductase of
{Leishmania} infantum",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "13",
pages = "2463--2475",
month = oct,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21538",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Mar 2010",
}
@Article{Kalita:2010:ACO,
author = "Bulumoni Kalita and Ramesh C. Deka",
title = "Adsorption of {CO} on oxygen preadsorbed neutral and
charged gas phase {Pd$_4$} clusters: a density
functional study",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "13",
pages = "2476--2482",
month = oct,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21541",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Apr 2010",
}
@Article{Yang:2010:TSF,
author = "Kiyull Yang and Young Hee Park and Soo Gyeong Cho and
Hai Whang Lee and Chan Kyung Kim and Hyun-Joo Koo",
title = "Theoretical studies on the formation mechanism and
explosive performance of nitro-substituted
1,3,5-triazines",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "13",
pages = "2483--2492",
month = oct,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21542",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Apr 2010",
}
@Article{Gonzalez-Navarrete:2010:DFT,
author = "P. Gonz{\'a}lez-Navarrete and L. Gracia and M.
Calatayud and J. Andr{\'e}S",
title = "Density functional theory study of the oxidation of
methanol to formaldehyde on a hydrated vanadia
cluster",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "13",
pages = "2493--2501",
month = oct,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21543",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2010",
}
@Article{Jiang:2010:INA,
author = "Xuewei Jiang and Changjun Chen and Yi Xiao",
title = "Improvements of network approach for analysis of the
folding free-energy surface of peptides and proteins",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "13",
pages = "2502--2509",
month = oct,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21544",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 May 2010",
}
@Article{Aguilar-Mogas:2010:IAB,
author = "Antoni Aguilar-Mogas and Xavier Gim{\'e}nez and Josep
Maria Bofill",
title = "Implementation of an algorithm based on the
{Runge--Kutta--Fehlberg} technique and the potential
energy as a reaction coordinate to locate intrinsic
reaction paths",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "13",
pages = "2510--2525",
month = oct,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21539",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 May 2010",
}
@Article{Quapp:2010:CNE,
author = "Wolfgang Quapp and Josep Maria Bofill",
title = "A comment to the nudged elastic band method",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "13",
pages = "2526--2531",
month = oct,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21540",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Apr 2010",
}
@Article{Liu:2010:RIC,
author = "Haiying Liu and Xiaohua Chen and Yuxiang Bu",
title = "Redox-induced configuration conversion for
thioacetamide dimer can function as a molecular
switch",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "14",
pages = "2533--2539",
day = "15",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21512",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Mar 2010",
}
@Article{Feng:2010:SDP,
author = "Jianwen A. Feng and Garland R. Marshall",
title = "{SKATE}: a docking program that decouples systematic
sampling from scoring",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "14",
pages = "2540--2554",
day = "15",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21545",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2010",
}
@Article{Berski:2010:IQC,
author = "Slawomir Berski and Zdzislaw Latajka and Agnieszka J.
Gordon",
title = "Ab initio and {Quantum Chemical Topology} studies on
the isomerization of {HONO} to {HNO$_2$}. {Effect} of
the basis set in {QCT}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "14",
pages = "2555--2567",
day = "15",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21547",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 May 2010",
}
@Article{Gotz:2010:MEE,
author = "Kathrin G{\"o}tz and Florian Meier and Carlo Gatti and
Asbj{\"o}rn M. Burow and Marek Sierka and Joachim Sauer
and Martin Kaupp",
title = "Modeling environmental effects on charge density
distributions in polar organometallics: {Validation} of
embedded cluster models for the methyl lithium
crystal",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "14",
pages = "2568--2576",
day = "15",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21548",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2010",
}
@Article{Qian:2010:CCP,
author = "Jianguo Qian and Fuji Zhang",
title = "Counting the cyclocized polyphenacenes",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "14",
pages = "2577--2584",
day = "15",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21549",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 May 2010",
}
@Article{Liu:2010:APE,
author = "Cun-Xi Liu and Hai-Xia Wang and Ze-Rong Li and
Chong-Wen Zhou and Han-Bing Rao and Xiang-Yuan Li",
title = "Accurate prediction of enthalpies of formation for a
large set of organic compounds",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "14",
pages = "2585--2592",
day = "15",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21550",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2010",
}
@Article{Larsson:2010:HPP,
author = "Per Larsson and Erik Lindahl",
title = "A high-performance parallel-generalized {Born}
implementation enabled by tabulated interaction
rescaling",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "14",
pages = "2593--2600",
day = "15",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21552",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2010",
}
@Article{Abolfath:2010:DBR,
author = "Ramin M. Abolfath and Thomas Brabec",
title = "{DNA}-backbone radio resistivity induced by spin
blockade effect",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "14",
pages = "2601--2606",
day = "15",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21554",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 May 2010",
}
@Article{Gogtas:2010:TDQ,
author = "Fahrettin Gogtas and Rukiye Tutuk and Mustafa Kurban",
title = "Time-dependent quantum study of {H($^2$S) $+$ FO($^2
\Pi $ ) $ \rightarrow $ OH($^2 \Pi $ ) $+$ F($^2$P)}
reaction on the {1$^3$A'} and {1$^3$A''} states",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "14",
pages = "2607--2611",
day = "15",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21555",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 May 2010",
}
@Article{Borghini:2010:CRP,
author = "Alice Borghini and Paolo Crotti and Daniele Pietra and
Lucilla Favero and Anna Maria Bianucci",
title = "Chemical reactivity predictions: {Use} of data mining
techniques for analyzing regioselective azidolysis of
epoxides",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "14",
pages = "2612--2619",
day = "15",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21556",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 May 2010",
}
@Article{VonAppen:2010:DFS,
author = "J{\"o}rg {Von Appen} and Bernhard Eck and Richard
Dronskowski",
title = "A density-functional study of the phase diagram of
cementite-type {(Fe,Mn)$_3$C} at absolute zero
temperature",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "14",
pages = "2620--2627",
day = "15",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21557",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 May 2010",
}
@Article{Koyano:2010:OSS,
author = "Yoshiyuki Koyano and Norio Takenaka and Yukinori
Nakagawa and Masataka Nagaoka",
title = "An optimum strategy for solution chemistry using
semiempirical molecular orbital method. {II}. {Primary}
importance of reproducing electrostatic interaction in
the {QM\slash MM} framework",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "14",
pages = "2628--2641",
day = "15",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21558",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 May 2010",
}
@Article{Vohringer-Martinez:2010:RWP,
author = "Esteban V{\"o}hringer-Martinez and Alejandro
Toro-Labb{\'e}",
title = "The role of water in the proton transfer reaction
mechanism in tryptophan",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "14",
pages = "2642--2649",
day = "15",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21559",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 May 2010",
}
@Article{Tang:2010:ESN,
author = "Shu-Wei Tang and Jing-Dong Feng and Yong-Qing Qiu and
Hao Sun and Feng-Di Wang and Ying-Fei Chang and
Rong-Shun Wang",
title = "Electronic structures and nonlinear optical properties
of highly deformed halofullerenes {C$_{3v}$}
{C$_{60}$F$_{18}$} and {D$_{3d}$} {C$_{60}$Cl$_{30}$}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "14",
pages = "2650--2657",
day = "15",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21560",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 May 2010",
}
@Article{Mezei:2010:SSF,
author = "Mihaly Mezei",
title = "{Simulaid}: a simulation facilitator and analysis
program",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "14",
pages = "2658--2668",
day = "15",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21551",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 May 2010",
}
@Article{Bertran:2010:IDN,
author = "Oscar Bertran and S. B. Trickey and Juan Torras",
title = "Incorporation of {deMon2k} as a new parallel quantum
mechanical code for the {PUPIL} system",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "14",
pages = "2669--2676",
day = "15",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21553",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 May 2010",
}
@Article{Illingworth:2010:CBS,
author = "Christopher J. R. Illingworth and Paul D. Scott and
Kevin E. B. Parkes and Christopher R. Snell and Matthew
P. Campbell and Christopher A. Reynolds",
title = "Connectivity and binding-site recognition:
{Applications} relevant to drug design",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "15",
pages = "2677--2688",
day = "30",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21561",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 May 2010",
}
@Article{Chintapalli:2010:CLF,
author = "Sree V. Chintapalli and Boon K. Yew and Christopher J.
R. Illingworth and Graham J. G. Upton and Philip J.
Reeves and Kevin E. B. Parkes and Christopher R. Snell
and Christopher A. Reynolds",
title = "Closed loop folding units from structural alignments:
{Experimental} foldons revisited",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "15",
pages = "2689--2701",
day = "30",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21562",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 May 2010",
}
@Article{Elking:2010:AFG,
author = "Dennis M. Elking and Lalith Perera and Robert Duke and
Thomas Darden and Lee G. Pedersen",
title = "Atomic forces for geometry-dependent point multipole
and {Gaussian} multipole models",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "15",
pages = "2702--2713",
day = "30",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21563",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 May 2010",
}
@Article{Murata:2010:SSD,
author = "Katsumi Murata and Naoya Nagata and Isao Nakanishi and
Kazuo Kitaura",
title = "{SDOVS}: a solvent dipole ordering-based method for
virtual screening",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "15",
pages = "2714--2722",
day = "30",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21565",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2010",
}
@Article{Valiente:2010:NPA,
author = "Pedro A. Valiente and Alejandro Gil L. and Paulo R.
Batista and Ernesto R. Caffarena and Tirso Pons and
Pedro G. Pascutti",
title = "New parameterization approaches of the {LIE} method to
improve free energy calculations of {PlmII}-inhibitors
complexes",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "15",
pages = "2723--2734",
day = "30",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21566",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 May 2010",
}
@Article{Mandado:2010:SMA,
author = "Marcos Mandado and M. Nat{\'a}lia D. S. Cordeiro",
title = "On the stability of metal--aminoacid complexes in
water based on water--ligand exchange reactions and
electronic properties: {Detailed} study on
iron--glycine hexacoordinated complexes",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "15",
pages = "2735--2745",
day = "30",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21567",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 May 2010",
}
@Article{Sano:2010:MDC,
author = "Eri Sano and Weihua Li and Hitomi Yuki and Xinli Liu
and Tomomi Furihata and Kaoru Kobayashi and Kan Chiba
and Saburo Neya and Tyuji Hoshino",
title = "Mechanism of the decrease in catalytic activity of
human cytochrome {P450 2C9} polymorphic variants
investigated by computational analysis",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "15",
pages = "2746--2758",
day = "30",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21568",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2010",
}
@Article{Lee:2010:AUS,
author = "Tzong-Yi Lee and Justin Bo-Kai Hsu and Feng-Mao Lin
and Wen-Chi Chang and Po-Chiang Hsu and Hsien-Da
Huang",
title = "{$N$-Ace}: {Using} solvent accessibility and
physicochemical properties to identify protein
{$N$}-acetylation sites",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "15",
pages = "2759--2771",
day = "30",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21569",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2010",
}
@Article{Zhang:2010:III,
author = "Hao Zhang and Yun-Hong Zhang",
title = "Ab initio investigation on the ion-associated species
and process in {Mg(NO$_3$ )$_2$} solution",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "15",
pages = "2772--2782",
day = "30",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21570",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 May 2010",
}
@Article{Du:2010:SBQ,
author = "Juan Du and Lili Xi and Beilei Lei and Jing Lu and
Jiazhong Li and Huanxiang Liu and Xiaojun Yao",
title = "Structure-based quantitative structure-activity
relationship studies of checkpoint kinase 1
inhibitors",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "15",
pages = "2783--2793",
day = "30",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21571",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2010",
}
@Article{Zhang:2010:TSRb,
author = "Hui Zhang and Gui-Ling Zhang and Jing-Yao Liu and Miao
Sun and Bo Liu and Ze-Sheng Li",
title = "Theoretical studies on the reactions {CH$_3$SCH$_3$}
with {OH}, {CF$_3$}, and {CH$_3$} radicals",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "15",
pages = "2794--2803",
day = "30",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21572",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 May 2010",
}
@Article{Lu:2010:FPS,
author = "Qi Liang Lu and Li Li Chen and Jian Guo Wan and Guang
Hou Wang",
title = "First principles studies on the interaction of {O$_2$}
with {X@Al$_{12}$ (X = Al$^-$, P$^+$, C, Si)}
clusters",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "15",
pages = "2804--2809",
day = "30",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21573",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 May 2010",
}
@Article{Hahnke:2010:PAS,
author = "Volker H{\"a}hnke and Matthias Rupp and Mireille Krier
and Friedrich Rippmann and Gisbert Schneider",
title = "Pharmacophore alignment search tool: {Influence} of
canonical atom labeling on similarity searching",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "15",
pages = "2810--2826",
day = "30",
month = nov,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21574",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Jun 2010",
}
@Article{Wu:2010:CCN,
author = "Emilia L. Wu",
title = "{Coriolis} coupling and nonadiabaticity in chemical
reaction dynamics",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "16",
pages = "2827--2835",
month = dec,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21577",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Jun 2010",
}
@Article{Garbounis:2010:SEB,
author = "Dimitrios N. Garbounis and Athanassios C. Tsipis and
Constantinos A. Tsipis",
title = "Structural, electronic, bonding, magnetic, and optical
properties of bimetallic {[Ru$_n$Au$_m$ ]}$^{0 / +}$ ($
n + m \leq 3 $ ) clusters",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "16",
pages = "2836--2852",
month = dec,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21575",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 May 2010",
}
@Article{Wei:2010:TDD,
author = "Ning-Ning Wei and Ce Hao and Zhilong Xiu and Jingwen
Chen and Jieshan Qiu",
title = "Time-dependent density functional theory study on
excited-state dihydrogen bonding {OH\dottedbond{}HGe}
of the dihydrogen-bonded phenol-triethylgermanium
complex",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "16",
pages = "2853--2858",
month = dec,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21579",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 May 2010",
}
@Article{Rui:2010:POP,
author = "Huan Rui and Wonpil Im",
title = "Protegrin-1 orientation and physicochemical properties
in membrane bilayers studied by potential of mean force
calculations",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "16",
pages = "2859--2867",
month = dec,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21580",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Jun 2010",
}
@Article{Knapp:2010:VPR,
author = "Bernhard Knapp and Nadja Lederer and Ulrich Omasits
and Wolfgang Schreiner",
title = "{vmdICE}: a plug-in for rapid evaluation of molecular
dynamics simulations using {VMD}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "16",
pages = "2868--2873",
month = dec,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21581",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 May 2010",
}
@Article{Mohan:2010:CAN,
author = "Neetha Mohan and Kunduchi P. Vijayalakshmi and Nobuaki
Koga and Cherumuttathu H. Suresh",
title = "Comparison of aromatic {NH\dottedbond{}$ \pi $},
{OH\dottedbond{}$ \pi $}, and {CH\dottedbond{}$ \pi $}
interactions of alanine using {MP2}, {CCSD}, and {DFT}
methods",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "16",
pages = "2874--2882",
month = dec,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21582",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 May 2010",
}
@Article{Zhao:2010:SSP,
author = "Erjun Zhao and Jinping Wang and Zhijian Wu",
title = "Structural stability and phase transition in {OsC} and
{RuC}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "16",
pages = "2883--2888",
month = dec,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21583",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 May 2010",
}
@Article{Weiss:2010:GHO,
author = "Stewart N. Weiss and Lulu Huang and Lou Massa",
title = "A generalized higher order kernel energy approximation
method",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "16",
pages = "2889--2899",
month = dec,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21584",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jun 2010",
}
@Article{Hahn:2010:IRE,
author = "Seungsoo Hahn and Orr Ashenberg and Gevorg Grigoryan
and Amy E. Keating",
title = "Identifying and reducing error in cluster-expansion
approximations of protein energies",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "16",
pages = "2900--2914",
month = dec,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21585",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jul 2010",
}
@Article{Kang:2010:ADF,
author = "Young Kee Kang and Byung Jin Byun",
title = "Assessment of density functionals with long-range
and\slash or empirical dispersion corrections for
conformational energy calculations of peptides",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "16",
pages = "2915--2923",
month = dec,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21587",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jun 2010",
}
@Article{Aono:2010:PTP,
author = "Shinji Aono and Shigeki Kato",
title = "Proton transfer in phenol--amine complexes: {Phenol}
electronic effects on free energy profile in solution",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "16",
pages = "2924--2931",
month = dec,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21588",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jul 2010",
}
@Article{Sattelle:2010:LMW,
author = "Benedict M. Sattelle and Andrew Almond",
title = "Less is more when simulating unsulfated
glycosaminoglycan {3D-structure}: {Comparison} of
{GLYCAM06\slash TIP3P}, {PM3-CARB1\slash TIP3P}, and
{SCC-DFTB-D\slash TIP3P} predictions with experiment",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "16",
pages = "2932--2947",
month = dec,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21589",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jun 2010",
}
@Article{Sen:2010:WMN,
author = "Anik Sen and Bishwajit Ganguly",
title = "What is the minimum number of water molecules required
to dissolve a potassium chloride molecule?",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "16",
pages = "2948--2954",
month = dec,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21590",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jun 2010",
}
@Article{Sushko:2010:QMM,
author = "Maria L. Sushko and Peter V. Sushko and Igor V.
Abarenkov and Alexander L. Shluger",
title = "{QM\slash MM} method for metal--organic interfaces",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "16",
pages = "2955--2966",
month = dec,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21591",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jul 2010",
}
@Article{Steffen:2010:TGU,
author = "Claudia Steffen and Klaus Thomas and Uwe Huniar and
Arnim Hellweg and Oliver Rubner and Alexander Schroer",
title = "{TmoleX} --- a graphical user interface for
{TURBOMOLE}",
journal = j-J-COMPUT-CHEM,
volume = "31",
number = "16",
pages = "2967--2970",
month = dec,
year = "2010",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21576",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 May 2010",
}
@Article{Mahanta:2011:ISP,
author = "Subrata Mahanta and Bijan Kumar Paul and Rupashree
Balia Singh and Nikhil Guchhait",
title = "Inequivalence of substitution pairs in
hydroxynaphthaldehyde: a theoretical measurement by
intramolecular hydrogen bond strength, aromaticity, and
excited-state intramolecular proton transfer reaction",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "1",
pages = "1--14",
day = "15",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21592",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2010",
}
@Article{Hao:2011:ACV,
author = "Qiang Hao and Andrew C. Simmonett and Yukio Yamaguchi
and De-Cai Fang and Henry F. {Schaefer III}",
title = "From acetylene complexes to vinylidene structures:
{The GeC$_2$H$_2$} system",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "1",
pages = "15--22",
day = "15",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21593",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2010",
}
@Article{Sharabi:2011:OEF,
author = "Oz Sharabi and Chen Yanover and Ayelet Dekel and Julia
M. Shifman",
title = "Optimizing energy functions for protein--protein
interface design",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "1",
pages = "23--32",
day = "15",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21594",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2010",
}
@Article{Zhao:2011:HMM,
author = "Yongbing Zhao and Jingfa Xiao",
title = "Homology modeling and molecular dynamics simulation
studies of human type 1 3$ \beta $-hydroxysteroid
dehydrogenase: {Toward} the understanding of cofactor
specificity",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "1",
pages = "33--42",
day = "15",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21595",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2010",
}
@Article{Baker:2011:ISU,
author = "Jon Baker and Krzysztof Wolinski",
title = "Isomerization of stilbene using enforced geometry
optimization",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "1",
pages = "43--53",
day = "15",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21597",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2010",
}
@Article{Bylaska:2011:PIP,
author = "Eric J. Bylaska and Kiril Tsemekhman and Scott B.
Baden and John H. Weare and Hannes Jonsson",
title = "Parallel implementation of $ \gamma $-point
pseudopotential plane-wave {DFT} with exact exchange",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "1",
pages = "54--69",
day = "15",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21598",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2010",
}
@Article{Chiu:2011:DPI,
author = "Shih-Hau Chiu and Chien-Chi Chen and Gwo-Fang Yuan and
Thy-Hou Lin",
title = "Deriving the phylogenetic information from some
physicochemical properties of protein sequences
computed",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "1",
pages = "70--80",
day = "15",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21599",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2010",
}
@Article{Bordogna:2011:PAP,
author = "Annalisa Bordogna and Alessandro Pandini and Laura
Bonati",
title = "Predicting the accuracy of protein--ligand docking on
homology models",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "1",
pages = "81--98",
day = "15",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21601",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2010",
}
@Article{Tokmachev:2011:HBN,
author = "A. M. Tokmachev and R. Dronskowski",
title = "Hydrogen-bond networks in finite ice nanotubes",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "1",
pages = "99--105",
day = "15",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21603",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2010",
}
@Article{Launay:2011:LDS,
author = "Guillaume Launay and Thomas Simonson",
title = "A large decoy set of protein--protein complexes
produced by flexible docking",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "1",
pages = "106--120",
day = "15",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21604",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2010",
}
@Article{Alaghemandi:2011:CBT,
author = "Mohammad Alaghemandi and Joachim Schulte and
Fr{\'e}d{\'e}ric Leroy and Florian M{\"u}ller-Plathe
and Michael C. B{\"o}hm",
title = "Correlation between thermal conductivity and bond
length alternation in carbon nanotubes: a combined
reverse nonequilibrium molecular dynamics --- crystal
orbital analysis",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "1",
pages = "121--133",
day = "15",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21605",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2010",
}
@Article{Shyu:2011:AES,
author = "Conrad Shyu and F. Marty Ytreberg",
title = "Accurate estimation of solvation free energy using
polynomial fitting techniques",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "1",
pages = "134--141",
day = "15",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21609",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2010",
}
@Article{Meng:2011:CSL,
author = "Qingyong Meng and Ming-Bao Huang",
title = "A {CAS} study on {S}-loss and {O}-loss dissociation
mechanisms of the {SO$_2^+$} ion in the {C}, {D}, and
{E} states",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "1",
pages = "142--151",
day = "15",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21611",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2010",
}
@Article{Zhang:2011:SSE,
author = "Chaoyang Zhang",
title = "Shape and size effects in $ \pi $--$ \pi $
interactions: {Face}-to-face dimers",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "1",
pages = "152--160",
day = "15",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21612",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2010",
}
@Article{Kim:2011:DDB,
author = "Jae In Kim and Sungsoo Na and Kilho Eom",
title = "Domain decomposition-based structural condensation of
large protein structures for understanding their
conformational dynamics",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "1",
pages = "161--169",
day = "15",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21613",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2010",
}
@Article{Zadeh:2011:NAD,
author = "Joseph N. Zadeh and Conrad D. Steenberg and Justin S.
Bois and Brian R. Wolfe and Marshall B. Pierce and Asif
R. Khan and Robert M. Dirks and Niles A. Pierce",
title = "{NUPACK}: {Analysis} and design of nucleic acid
systems",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "1",
pages = "170--173",
day = "15",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21596",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2010",
}
@Article{Allouche:2011:GGU,
author = "Abdul-Rahman Allouche",
title = "{Gabedit} --- a graphical user interface for
computational chemistry softwares",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "1",
pages = "174--182",
day = "15",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21600",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2010",
}
@Article{Kneller:2011:CFD,
author = "Gerald R. Kneller",
title = "Comment on {``Fast determination of the optimal
rotational matrix for macromolecular superpositions''
[J. Comp. Chem. {\bf 31}, 1561 (2010)]}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "1",
pages = "183--184",
day = "15",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21607",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Liu:2010:FDO} and reply
\cite{Liu:2011:RCR}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2010",
}
@Article{Liu:2011:RCR,
author = "Pu Liu and Dimitris K. Agrafiotis and Douglas L.
Theobald",
title = "Rapid communication reply to comment on: {``Fast
determination of the optimal rotational matrix for
macromolecular superpositions''}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "1",
pages = "185--186",
day = "15",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21606",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Liu:2010:FDO,Kneller:2011:CFD}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2010",
}
@Article{Genheden:2011:CDI,
author = "Samuel Genheden and Ulf Ryde",
title = "A comparison of different initialization protocols to
obtain statistically independent molecular dynamics
simulations",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "187--195",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21546",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 May 2010",
}
@Article{Perilla:2011:CET,
author = "Juan R. Perilla and Oliver Beckstein and Elizabeth J.
Denning and Thomas B. Woolf",
title = "Computing ensembles of transitions from stable states:
{Dynamic} importance sampling",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "196--209",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21564",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 May 2010",
}
@Article{Raymond:2011:FAM,
author = "John W. Raymond and Daniel D. Holsworth and Mehran
Jalaie",
title = "The flexible alignment of molecular structures using
simulated annealing with weighted {Lagrangian}
multipliers",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "210--217",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21586",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jul 2010",
}
@Article{Yao:2011:BGB,
author = "Wen-Zhi Yao and Da-Zhi Li and Si-Dian Li",
title = "Bridging gold: {B-Au-B} three-center--two-electron
bonds in electron-deficient {B$_2$Au$_n^{- / 0}$ ($ n =
1 $, $3$, $5$ )} and mixed analogues",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "218--225",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21602",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jul 2010",
}
@Article{Phillips:2011:MCO,
author = "Kathy L. Phillips and Stanley I. Sandler and Pei C.
Chiu",
title = "A method to calculate the one-electron reduction
potentials for nitroaromatic compounds based on
gas-phase quantum mechanics",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "226--239",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21608",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jul 2010",
}
@Article{Courcot:2011:OMMa,
author = "Blandine Courcot and Adam J. Bridgeman",
title = "Optimization of a molecular mechanics force field for
polyoxometalates based on a genetic algorithm",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "240--247",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21610",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jul 2010",
}
@Article{Bao:2011:NPE,
author = "Peng Bao and Zhong-Heng Yu",
title = "New procedure to evaluate aromaticity at the density
functional theory, {Hartree--Fock}, and
post-self-consistent field levels",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "248--259",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21614",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jul 2010",
}
@Article{Re:2011:GAY,
author = "Suyong Re and Takashi Imai and Jaewoon Jung and
Seiichiro Ten-No and Yuji Sugita",
title = "Geometrically associative yet electronically
dissociative character in the transition state of
enzymatic reversible phosphorylation",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "260--270",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21615",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jul 2010",
}
@Article{Zou:2011:SSP,
author = "Dongsheng Zou and Zhongshi He and Jingyuan He and
Yuxian Xia",
title = "Supersecondary structure prediction using {Chou}'s
pseudo amino acid composition",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "271--278",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21616",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jul 2010",
}
@Article{Bartolomei:2011:LRI,
author = "Massimiliano Bartolomei and Estela Carmona-Novillo and
Marta I. Hern{\'a}ndez and Jos{\'e}
Campos-Mart{\'\i}nez and Ram{\'o}n
Hern{\'a}ndez-Lamoneda",
title = "Long-range interaction for dimers of atmospheric
interest: dispersion, induction and electrostatic
contributions for {O$_2$O$_2$}, {N$_2$N$_2$} and
{O$_2$N$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "279--290",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21619",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jul 2010",
}
@Article{Otero-de-la-Roza:2011:FAA,
author = "A. Otero-de-la-Roza and V{\'\i}ctor Lua{\~n}a",
title = "A fast and accurate algorithm for {QTAIM} integration
in solids",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "291--305",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21620",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jul 2010",
}
@Article{Tunega:2011:UBM,
author = "Daniel Tunega and Ali Zaoui",
title = "Understanding of bonding and mechanical
characteristics of cementitious mineral tobermorite
from first principles",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "306--314",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21622",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jul 2010",
}
@Article{Calzado:2011:HBS,
author = "Carmen J. Calzado and A. Monari and S. Evangelisti",
title = "{Heisenberg} behavior of some carbon-beryllium
compounds: {How} well truncated-{CI} approaches work",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "315--324",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21623",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jul 2010",
}
@Article{Mahapatra:2011:SOS,
author = "Uttam Sinha Mahapatra and Sudip Chattopadhyay and
Rajat K. Chaudhuri",
title = "Second-order state-specific multireference
{M{\o}ller--Plesset} perturbation theory: {Application}
to energy surfaces of diimide, ethylene, butadiene, and
cyclobutadiene",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "325--337",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21624",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Aug 2010",
}
@Article{Chen:2011:EMB,
author = "Shu-Ling Chen and Dong-Xia Zhao and Zhong-Zhi Yang",
title = "An estimation method of binding free energy in terms
of {ABEEM$ \sigma \pi $ \slash MM} and continuum
electrostatics fused into {LIE} method",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "338--348",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21625",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jul 2010",
}
@Article{Lee:2011:CAB,
author = "Chewook Lee and Sihyun Ham",
title = "Characterizing amyloid-beta protein misfolding from
molecular dynamics simulations with explicit water",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "349--355",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21628",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Aug 2010",
}
@Article{Bucinsky:2011:REH,
author = "Luk{\'a}{\v{s}} Bu{\v{c}}insk{\'y} and Stanislav
Biskupi{\v{c}} and Michal Il{\v{c}}in and Vladim{\'\i}r
Luke{\v{s}} and Viliam Laurinc",
title = "Relativistic effects in {HgHe} and {HgXe CCSD(T)}
ground state potential curves. {Low}-density viscosity
simulations of {Hg:Xe} mixture",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "356--367",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21629",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jul 2010",
}
@Article{Lonsdale:2011:CSW,
author = "Richard Lonsdale and Jeremy N. Harvey and Frederick R.
Manby and Adrian J. Mulholland",
title = "Comment on {``A stationary-wave model of enzyme
catalysis'' by Carlo Canepa}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "368--369",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21618",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Canepa:2010:SWM} and reply
\cite{Canepa:2011:RCS}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jul 2010",
}
@Article{Canepa:2011:RCS,
author = "Carlo Canepa",
title = "Reply to the comment on {``A stationary-wave model of
enzyme catalysis''}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "370--371",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21617",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Canepa:2010:SWM,Lonsdale:2011:CSW}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jul 2010",
}
@Article{Jimenez-Halla:2011:ETA,
author = "J. Oscar C. Jim{\'e}nez-Halla and Eduard Matito and
Llu{\'i}s Blancafort and Juvencio Robles and Miquel
Sol{\`a}",
title = "Erratum: {``Tuning aromaticity in trigonal alkaline
earth metal clusters and their alkali metal salts''}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "372--373",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21672",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Jimenez-Halla:2009:TAT}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Nov 2010",
}
@Article{Anonymous:2011:TAT,
author = "Anonymous",
title = "Tuning aromaticity in trigonal alkaline earth metal
clusters and their alkali metal salts",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Apr 2009",
}
@Article{Bauer:2011:MDS,
author = "Brad A. Bauer and Joseph E. Davis and Michela Taufer
and Sandeep Patel",
title = "Molecular dynamics simulations of aqueous ions at the
liquid--vapor interface accelerated using graphics
processors",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "3",
pages = "375--385",
month = feb,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21578",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Sep 2010",
}
@Article{Heyndrickx:2011:PSB,
author = "Wouter Heyndrickx and Pedro Salvador and Patrick
Bultinck and Miquel Sol{\`a} and Eduard Matito",
title = "Performance of {3D}-space-based atoms-in-molecules
methods for electronic delocalization aromaticity
indices",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "3",
pages = "386--395",
month = feb,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21621",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Aug 2010",
}
@Article{Mamonov:2011:RSA,
author = "Artem B. Mamonov and Xin Zhang and Daniel M.
Zuckerman",
title = "Rapid sampling of all-atom peptides using a
library-based polymer-growth approach",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "3",
pages = "396--405",
month = feb,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21626",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Aug 2010",
}
@Article{Miao:2011:DFT,
author = "Yuan Miao and Xueye Wang and Xin Jin and Ling Yi and
Cuihuan Ren",
title = "Density functional theory study of a molecular
allosteric switch for 2,2'-bipyridyl-3,3'-15-crown-5",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "3",
pages = "406--415",
month = feb,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21627",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jul 2010",
}
@Article{Yang:2011:IIZ,
author = "Bo Yang and Yanyan Zhu and Yan Wang and Guangju Chen",
title = "Interaction identification of {Zif268} and
{TATA$_{ZF}$} proteins with {GC-\slash AT-rich DNA}
sequence: a theoretical study",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "3",
pages = "416--428",
month = feb,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21630",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jul 2010",
}
@Article{Addicoat:2011:DFT,
author = "Matthew A. Addicoat and Gregory F. Metha and Tak W.
Kee",
title = "Density functional theory investigation of {Cu(I)}-
and {Cu(II)-curcumin} complexes",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "3",
pages = "429--438",
month = feb,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21631",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Aug 2010",
}
@Article{Zadeh:2011:NAS,
author = "Joseph N. Zadeh and Brian R. Wolfe and Niles A.
Pierce",
title = "Nucleic acid sequence design via efficient ensemble
defect optimization",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "3",
pages = "439--452",
month = feb,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21633",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2010",
}
@Article{Akin-Ojo:2011:QBN,
author = "Omololu Akin-Ojo and Feng Wang",
title = "The quest for the best nonpolarizable water model from
the adaptive force matching method",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "3",
pages = "453--462",
month = feb,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21634",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Aug 2010",
}
@Article{Abdula:2011:DND,
author = "Ahmed Mutanabbi Abdula and Reema Abu Khalaf and
Mohammad S. Mubarak and Mutasem O. Taha",
title = "Discovery of new $ \beta $- {D}-galactosidase
inhibitors via pharmacophore modeling and {QSAR}
analysis followed by in silico screening",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "3",
pages = "463--482",
month = feb,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21635",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Aug 2010",
}
@Article{Alakent:2011:ELB,
author = "Burak Alakent and Sena Baskan and Pemra Doruker",
title = "Effect of ligand binding on the intraminimum dynamics
of proteins",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "3",
pages = "483--496",
month = feb,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21636",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Aug 2010",
}
@Article{Jaramillo-Botero:2011:LSL,
author = "Andres Jaramillo-Botero and Julius Su and An Qi and
William A. {Goddard III}",
title = "Large-scale, long-term nonadiabatic electron molecular
dynamics for describing material properties and
phenomena in extreme environments",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "3",
pages = "497--512",
month = feb,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21637",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Sep 2010",
}
@Article{Click:2011:QRN,
author = "Timothy H. Click and Aibing Liu and George A.
Kaminski",
title = "Quality of random number generators significantly
affects results of {Monte Carlo} simulations for
organic and biological systems",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "3",
pages = "513--524",
month = feb,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21638",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Aug 2010",
}
@Article{Ganesan:2011:IIP,
author = "Aravindhan Ganesan and Feng Wang and Chantal Falzon",
title = "Intramolecular interactions of {L}-phenylalanine:
{Valence} ionization spectra and orbital momentum
distributions of its fragment molecules",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "3",
pages = "525--535",
month = feb,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21639",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Aug 2010",
}
@Article{Latek:2011:CNN,
author = "Dorota Latek and Andrzej Kolinski",
title = "{CABS-NMR} --- de novo tool for rapid global fold
determination from chemical shifts, residual dipolar
couplings and sparse methyl-methyl {NOEs}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "3",
pages = "536--544",
month = feb,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21640",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
keywords = "Nuclear Overhauser Effect signals (NOEs)",
onlinedate = "30 Aug 2010",
}
@Article{Zhao:2011:TDD,
author = "Wenwei Zhao and Yihong Ding and Qiying Xia",
title = "Time-dependent density functional theory study on the
absorption spectrum of {Coumarin 102} and its
hydrogen-bonded complexes",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "3",
pages = "545--553",
month = feb,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21632",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Aug 2010",
}
@Article{Patra:2011:ANN,
author = "Jagdish C. Patra and Boon H. Chua",
title = "Artificial neural network-based drug design for
diabetes mellitus using flavonoids",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "4",
pages = "555--567",
month = mar,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21641",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Aug 2010",
}
@Article{Plewczynski:2011:VCD,
author = "Dariusz Plewczynski and Micha{\l} {\L}a{\.z}niewski
and Marcin {Von Grotthuss} and Leszek Rychlewski and
Krzysztof Ginalski",
title = "{VoteDock}: {Consensus} docking method for prediction
of protein--ligand interactions",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "4",
pages = "568--581",
month = mar,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21642",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Sep 2010",
}
@Article{Carbo-Dorca:2011:CQS,
author = "Ramon Carb{\'o}-Dorca and Emili Besal{\'u} and Luz
Dary Mercado",
title = "Communications on quantum similarity, part 3: a
geometric-quantum similarity molecular superposition
algorithm",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "4",
pages = "582--599",
month = mar,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21644",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Sep 2010",
}
@Article{Gruber:2011:SBL,
author = "Christian C. Gruber and J{\"u}rgen Pleiss",
title = "Systematic benchmarking of large molecular dynamics
simulations employing {GROMACS} on massive
multiprocessing facilities",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "4",
pages = "600--606",
month = mar,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21645",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Sep 2010",
}
@Article{Curco:2011:SSA,
author = "David Curc{\'o} and David Zanuy and Ruth Nussinov and
Carlos Alem{\'a}n",
title = "A simulation strategy for the atomistic modeling of
flexible molecules covalently tethered to rigid
surfaces: {Application} to peptides",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "4",
pages = "607--619",
month = mar,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21647",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Aug 2010",
}
@Article{Tsipis:2011:SEM,
author = "Athanassios C. Tsipis and Alexandros V. Stalikas",
title = "Structural, electronic, and magnetoresponsive
properties of triangular lanthanide clusters and their
free-standing nitrides",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "4",
pages = "620--638",
month = mar,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21648",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Sep 2010",
}
@Article{Mayeno:2011:REA,
author = "Arthur N. Mayeno and Jonathan L. Robinson and Brad
Reisfeld",
title = "Rapid estimation of activation enthalpies for
cytochrome-{P450}-mediated hydroxylations",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "4",
pages = "639--657",
month = mar,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21649",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Oct 2010",
}
@Article{Tang:2011:TSE,
author = "Shu-Wei Tang and Jing-Dong Feng and Yong-Qing Qiu and
Hao Sun and Feng-Di Wang and Zhong-Min Su and Ying-Fei
Chang and Rong-Shun Wang",
title = "Thermochemical stabilities, electronic structures, and
optical properties of {C$_{56}$X$_{10}$ (X = H, F, and
Cl)} fullerene compounds",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "4",
pages = "658--667",
month = mar,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21650",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Sep 2010",
}
@Article{Li:2011:TDS,
author = "Guang-Yue Li and Guang-Jiu Zhao and Ke-Li Han and
Guo-Zhong He",
title = "A {TD-DFT} study on the cyanide-chemosensing mechanism
of 8-formyl-7-hydroxycoumarin",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "4",
pages = "668--674",
month = mar,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21651",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Sep 2010",
}
@Article{Li:2011:SAD,
author = "Chun Li and Hong Ma and Yang Zhou and Xiaolei Wang and
Xiaoqi Zheng",
title = "Similarity analysis of {DNA} sequences based on the
weighted pseudo-entropy",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "4",
pages = "675--680",
month = mar,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21656",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Oct 2010",
}
@Article{Ruiz:2011:SEA,
author = "Juan M. Ruiz and R. Joshua Mulder and C{\'e}lia
Fonseca Guerra and F. Matthias Bickelhaupt",
title = "Steric effects on alkyl cation affinities of
maingroup-element hydrides",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "4",
pages = "681--688",
month = mar,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21673",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Sep 2010",
}
@Article{Zoboki:2011:ELN,
author = "T. Zoboki and I. Mayer",
title = "Extremely localized nonorthogonal orbitals by the
pairing theorem",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "4",
pages = "689--695",
month = mar,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21654",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Oct 2010",
}
@Article{Rashid:2011:GKV,
author = "Zahid Rashid and Joop H. van Lenthe",
title = "Generation of {Kekul{\'e}} valence structures and the
corresponding valence bond wave function",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "4",
pages = "696--708",
month = mar,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21655",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Oct 2010",
}
@Article{Lin:2011:RPS,
author = "Matthew S. Lin and Teresa Head-Gordon",
title = "Reliable protein structure refinement using a physical
energy function",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "4",
pages = "709--717",
month = mar,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21664",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Oct 2010",
}
@Article{Kowal:2011:IMG,
author = "Andrzej T. Kowal",
title = "Ab initio molecular geometry and anharmonic
vibrational spectra of thiourea and thiourea-$ d_4 $",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "4",
pages = "718--729",
month = mar,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21665",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Oct 2010",
}
@Article{Lu:2011:CSS,
author = "Shih-I Lu",
title = "Computational study of static first
hyperpolarizability of donor--acceptor substituted
({E})-benzaldehyde phenylhydrazone",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "4",
pages = "730--736",
month = mar,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21667",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Oct 2010",
}
@Article{Ding:2011:TPG,
author = "Zongling Ding and Jun Jiang and Huaizhong Xing and
Haibo Shu and Ruibin Dong and Xiaoshuang Chen and Wei
Lu",
title = "Transport properties of graphene nanoribbon-based
molecular devices",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "4",
pages = "737--741",
month = mar,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21676",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Oct 2010",
}
@Article{Plewczynski:2011:CWT,
author = "Dariusz Plewczynski and Micha{\l} {\L}a{\'z}niewski
and Rafa{\l} Augustyniak and Krzysztof Ginalski",
title = "Can we trust docking results? {Evaluation} of seven
commonly used programs on {PDBbind} database",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "4",
pages = "742--755",
month = mar,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21643",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Sep 2010",
}
@Article{Chen:2011:MSP,
author = "Duan Chen and Zhan Chen and Changjun Chen and Weihua
Geng and Guo-Wei Wei",
title = "{MIBPB}: a software package for electrostatic
analysis",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "4",
pages = "756--770",
month = mar,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21646",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Sep 2010",
}
@Article{Shao:2011:TSS,
author = "Chang-Bin Shao and Lin Jin and Yi-Hong Ding",
title = "A theoretical survey on the structures, energetics,
and isomerization pathways of the {B$_5$O} radical",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "5",
pages = "771--777",
day = "15",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21652",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Oct 2010",
}
@Article{Hori:2011:FEP,
author = "Kenji Hori and Toru Yamaguchi and Keita Uezu and
Michinori Sumimoto",
title = "A free-energy perturbation method based on {Monte
Carlo} simulations using quantum mechanical
calculations ({QM\slash MC\slash FEP} method):
{Application} to highly solvent-dependent reactions",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "5",
pages = "778--786",
day = "15",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21653",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Nov 2010",
}
@Article{Mitra:2011:UCP,
author = "Pralay Mitra and Debnath Pal",
title = "Using correlated parameters for improved ranking of
protein--protein docking decoys",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "5",
pages = "787--796",
day = "15",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21657",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Oct 2010",
}
@Article{Farrokhpour:2011:IPE,
author = "Hossein Farrokhpour and Zainab Mombeini and Mansoor
Namazian and Michelle L. Coote",
title = "Intermolecular potential energy surface for {CS$_2$}
dimer",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "5",
pages = "797--809",
day = "15",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21658",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Oct 2010",
}
@Article{Hamacher:2011:EQI,
author = "Kay Hamacher",
title = "Efficient quantification of the importance of contacts
for the dynamical stability of proteins",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "5",
pages = "810--815",
day = "15",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21659",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2010",
}
@Article{Swetnam:2011:IWL,
author = "Adam D. Swetnam and Michael P. Allen",
title = "Improving the {Wang--Landau} algorithm for polymers
and proteins",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "5",
pages = "816--821",
day = "15",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21660",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Oct 2010",
}
@Article{Bushnell:2011:FBP,
author = "Eric A. C. Bushnell and Edvin Erdtman and Jorge Llano
and Leif A. Eriksson and James W. Gauld",
title = "The first branching point in porphyrin biosynthesis: a
systematic docking, molecular dynamics and quantum
mechanical\slash molecular mechanical study of
substrate binding and mechanism of
uroporphyrinogen-{III} decarboxylase",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "5",
pages = "822--834",
day = "15",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21661",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Oct 2010",
}
@Article{Weng:2011:NPM,
author = "C. Weng and J. Kouvetakis and A. V. G. Chizmeshya",
title = "A novel predictive model for formation enthalpies of
{Si} and {Ge} hydrides with propane- and butane-like
structures",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "5",
pages = "835--853",
day = "15",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21662",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Oct 2010",
}
@Article{Rajamani:2011:OSM,
author = "Ramkumar Rajamani and Yen-Lin Lin and Jiali Gao",
title = "The opsin shift and mechanism of spectral tuning in
rhodopsin",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "5",
pages = "854--865",
day = "15",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21663",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Oct 2010",
}
@Article{Hou:2011:APM,
author = "Tingjun Hou and Junmei Wang and Youyong Li and Wei
Wang",
title = "Assessing the performance of the molecular
{mechanics\slash {Poisson} Boltzmann} surface area and
molecular mechanics\slash generalized {Born} surface
area methods. {II}. {The} accuracy of ranking poses
generated from docking",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "5",
pages = "866--877",
day = "15",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21666",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Oct 2010",
}
@Article{Lin:2011:ESF,
author = "Bin Lin and B. Montgomery Pettitt",
title = "Electrostatic solvation free energy of amino acid side
chain analogs: {Implications} for the validity of
electrostatic linear response in water",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "5",
pages = "878--885",
day = "15",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21668",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Oct 2010",
}
@Article{Moin:2011:SDM,
author = "Syed Tarique Moin and Thomas S. Hofer and Bernhard R.
Randolf and Bernd M. Rode",
title = "Structure and dynamics of methanol in water: a quantum
mechanical charge field molecular dynamics study",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "5",
pages = "886--892",
day = "15",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21670",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Oct 2010",
}
@Article{Mukherjee:2011:FEG,
author = "Goutam Mukherjee and Niladri Patra and Poranjyoti
Barua and B. Jayaram",
title = "A fast empirical {GAFF} compatible partial atomic
charge assignment scheme for modeling interactions of
small molecules with biomolecular targets",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "5",
pages = "893--907",
day = "15",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21671",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Oct 2010",
}
@Article{Reis:2011:EVL,
author = "H. Reis and O. Loboda and A. Avramopoulos and M. G.
Papadopoulos and B. Kirtman and J. M. Luis and R.
Zale{\'s}ny",
title = "Electronic and vibrational linear and nonlinear
polarizabilities of {Li@C$_{60}$} and {[Li@C$_{60}$
]}$^+$",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "5",
pages = "908--914",
day = "15",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21674",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Oct 2010",
}
@Article{Villalba:2011:CEM,
author = "J. M. Villalba and A. J. Barbero and R. Diaz-Sierra
and E. Arribas and M. J. Garcia-Meseguer and F.
Garcia-Sevilla and M. Garcia-Moreno and J. A. {Vidal De
Labra} and R. Varon",
title = "Computerized evaluation of mean residence times in
multicompartmental linear system and pharmacokinetics",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "5",
pages = "915--931",
day = "15",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21677",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Oct 2010",
}
@Article{Okamoto:2011:MIA,
author = "Takuya Okamoto and Kenta Yamada and Yoshiyuki Koyano
and Toshio Asada and Nobuaki Koga and Masataka
Nagaoka",
title = "A minimal implementation of the {AMBER--GAUSSIAN}
interface for ab initio {QM\slash MM-MD} simulation",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "5",
pages = "932--942",
day = "15",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21678",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See comment \cite{Roberts:2012:SNU}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Oct 2010",
}
@Article{Wang:2011:LHE,
author = "Gui-Xiang Wang and Xue-Dong Gong and Yan Liu and
Hong-Chen Du and Xiao-Juan Xu and He-Ming Xiao",
title = "Looking for high energy density compounds applicable
for propellant among the derivatives of {DPO} with
{N$_3$}, {ONO$_2$}, and {NNO$_2$} groups",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "5",
pages = "943--952",
day = "15",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21679",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Oct 2010",
}
@Article{Li:2011:REBa,
author = "Yang Li and Xiao-Nan Jiang and Chang-Sheng Wang",
title = "Rapid evaluation of the binding energies in
hydrogen-bonded amide--thymine and amide--uracil dimers
in gas phase",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "5",
pages = "953--966",
day = "15",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21680",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Oct 2010",
}
@Article{Shi:2011:MEH,
author = "Yue Shi and Chuanjie Wu and Jay W. Ponder and Pengyu
Ren",
title = "Multipole electrostatics in hydration free energy
calculations",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "5",
pages = "967--977",
day = "15",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21681",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Oct 2010",
}
@Article{Uhe:2011:AAC,
author = "Andreas Uhe and Sebastian Kozuch and Sason Shaik",
title = "Automatic analysis of computed catalytic cycles",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "5",
pages = "978--985",
day = "15",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21669",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Nov 2010",
}
@Article{Luo:2011:TSK,
author = "Jie Luo and Xiujuan Jia and Yang Gao and Guicai Song
and Yanbo Yu and Rongshun Wang and Xiumei Pan",
title = "Theoretical study on the kinetics of {OH} radical
reactions with {CH$_3$OOH} and {CH$_3$CH$_2$OOH}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "6",
pages = "987--997",
day = "30",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21684",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Oct 2010",
}
@Article{Hansen:2011:RGF,
author = "Halvor S. Hansen and Philippe H. H{\"u}nenberger",
title = "A reoptimized {GROMOS} force field for
hexopyranose-based carbohydrates accounting for the
relative free energies of ring conformers, anomers,
epimers, hydroxymethyl rotamers, and glycosidic linkage
conformers",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "6",
pages = "998--1032",
day = "30",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21675",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Nov 2010",
}
@Article{Li:2011:TSP,
author = "Xiao-Na Li and Zhi-Jian Wu and Xi-Yan Li and Hong-Jie
Zhang and Xiao-Juan Liu",
title = "Theoretical study on phosphorescence efficiency and
color tuning from orange to blue-green of {Ir(III)}
complexes based on substituted
2-phenylimidazo[1,2-a]pyridine ligand",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "6",
pages = "1033--1042",
day = "30",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21682",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Oct 2010",
}
@Article{Vorontsov:2011:CMD,
author = "Ivan I. Vorontsov and Osamu Miyashita",
title = "Crystal molecular dynamics simulations to speed up
{MM\slash PB(GB)SA} evaluation of binding free energies
of di-mannose deoxy analogs with
{P51G}-m4-{Cyanovirin-N}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "6",
pages = "1043--1053",
day = "30",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21683",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Oct 2010",
}
@Article{DeSilva:2011:EPS,
author = "Piotr {De Silva} and Jacek Korchowiec",
title = "Energy partitioning scheme based on self-consistent
method for subsystems: {Populational} space approach",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "6",
pages = "1054--1064",
day = "30",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21685",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Nov 2010",
}
@Article{Huang:2011:CSR,
author = "Wen-Fei Huang and P. Raghunath and M. C. Lin",
title = "Computational study on the reactions of {H$_2$O$_2$}
on {TiO$_2$} anatase (101) and rutile (110) surfaces",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "6",
pages = "1065--1081",
day = "30",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21686",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Nov 2010",
}
@Article{Konig:2011:NBS,
author = "Gerhard K{\"o}nig and Stefan Boresch",
title = "Non-{Boltzmann} sampling and {Bennett}'s acceptance
ratio method: {How} to profit from bending the rules",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "6",
pages = "1082--1090",
day = "30",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21687",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Nov 2010",
}
@Article{Li:2011:TIG,
author = "Xianfeng Li and Robert A. Latour",
title = "The temperature intervals with global exchange of
replicas empirical accelerated sampling method:
{Parameter} sensitivity and extension to a complex
molecular system",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "6",
pages = "1091--1100",
day = "30",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21689",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Oct 2010",
}
@Article{Chang:2011:ADN,
author = "Jee-Gong Chang and Hsin-Tsung Chen and Shin-Pon Ju and
Ching-Sheng Chang and Meng-Hsiung Weng",
title = "Adsorption and dissociation of {NH$_3$} on clean and
hydroxylated {TiO$_2$} rutile (110) surfaces: a
computational study",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "6",
pages = "1101--1112",
day = "30",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21690",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Nov 2010",
}
@Article{Rao:2011:PIS,
author = "Francesco Rao",
title = "Protein inherent structures by different minimization
strategies",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "6",
pages = "1113--1116",
day = "30",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21691",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Nov 2010",
}
@Article{Swart:2011:IID,
author = "Marcel Swart and Miquel Sol{\`a} and F. Matthias
Bickelhaupt",
title = "Inter- and intramolecular dispersion interactions",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "6",
pages = "1117--1127",
day = "30",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21693",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See corrigendum \cite{Swart:2013:CII}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Nov 2010",
}
@Article{Tuer:2011:TDV,
author = "Adam Tuer and Serguei Krouglov and Richard Cisek and
Danielle Tokarz and Virginijus Barzda",
title = "Three-dimensional visualization of the first
hyperpolarizability tensor",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "6",
pages = "1128--1134",
day = "30",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21694",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Nov 2010",
}
@Article{Lettieri:2011:EFB,
author = "Steven Lettieri and Artem B. Mamonov and Daniel M.
Zuckerman",
title = "Extending fragment-based free energy calculations with
library {Monte Carlo} simulation: {Annealing} in
interaction space",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "6",
pages = "1135--1143",
day = "30",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21695",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Nov 2010",
}
@Article{Zapata-Rivera:2011:ESR,
author = "Jhon Zapata-Rivera and Rosa Caballol and Carmen J.
Calzado",
title = "Electronic structure and relative stability of 1:1
{Cu-O$_2$} adducts from difference-dedicated
configuration interaction calculations",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "6",
pages = "1144--1158",
day = "30",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21697",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Nov 2010",
}
@Article{Li:2011:ICC,
author = "Huifang Li and Laibin Zhang and Li Han and Wenming Sun
and Yuxiang Bu",
title = "Internucleotide {$J$}-couplings and chemical shifts of
the {N\bond{}H\dottedbond{}N} hydrogen-bonds in the
radiation-damaged guanine-cytosine base pairs",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "6",
pages = "1159--1169",
day = "30",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21699",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Nov 2010",
}
@Article{Wang:2011:MMB,
author = "Meiyan Wang and Lin Cheng and Jinping Wang and Zhijian
Wu",
title = "Mechanism of methylacetylene bisselenation catalyzed
by palladium complex from density functional study",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "6",
pages = "1170--1177",
day = "30",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21700",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Nov 2010",
}
@Article{DeLaLande:2011:SDA,
author = "Aurelien {De La Lande} and Dennis R. Salahub and
Jacques Maddaluno and Anthony Scemama and Julien Pilme
and Olivier Parisel and Helene Gerard and Michel
Caffarel and Jean-Philip Piquemal",
title = "Spin-driven activation of dioxygen in various
metalloenzymes and their inspired models",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "6",
pages = "1178--1182",
day = "30",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21698",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Nov 2010",
}
@Article{Seeber:2011:WUF,
author = "Michele Seeber and Angelo Felline and Francesco
Raimondi and Stefanie Muff and Ran Friedman and
Francesco Rao and Amedeo Caflisch and Francesca
Fanelli",
title = "{Wordom}: a user-friendly program for the analysis of
molecular structures, trajectories, and free energy
surfaces",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "6",
pages = "1183--1194",
day = "30",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21688",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Nov 2010",
}
@Article{vanWullen:2011:SMP,
author = "Christoph van W{\"u}llen",
title = "Shared-memory parallelization of the {TURBOMOLE}
programs {AOFORCE}, {ESCF}, and {EGRAD}: {How} to
quickly parallelize legacy code",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "6",
pages = "1195--1201",
day = "30",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21692",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Nov 2010",
}
@Article{Collignon:2011:TPM,
author = "Barbara Collignon and Roland Schulz and Jeremy C.
Smith and Jerome Baudry",
title = "Task-parallel message passing interface implementation
of {Autodock4} for docking of very large databases of
compounds using high-performance super-computers",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "6",
pages = "1202--1209",
day = "30",
month = apr,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21696",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Dec 2010",
}
@Article{Li:2011:SPD,
author = "Shuyan Li and Lili Xi and Jiazhong Li and Chengqi Wang
and Beilei Lei and Yulin Shen and Huanxiang Liu and
Xiaojun Yao and Biao Li",
title = "In silico prediction of deleterious single amino acid
polymorphisms from amino acid sequence",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1211--1216",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21701",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Nov 2010",
}
@Article{Aquino:2011:CTS,
author = "Ad{\'e}lia J. A. Aquino and Dana Nachtigallova and
Pavel Hobza and Donald G. Truhlar and Christof
H{\"a}ttig and Hans Lischka",
title = "The charge-transfer states in a stacked nucleobase
dimer complex: a benchmark study",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1217--1227",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21702",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Nov 2010",
}
@Article{Terakawa:2011:EIV,
author = "Tsuyoshi Terakawa and Tomoshi Kameda and Shoji
Takada",
title = "On easy implementation of a variant of the replica
exchange with solute tempering in {GROMACS}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1228--1234",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21703",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Nov 2010",
}
@Article{Li:2011:FPI,
author = "Hongping Li and Shuhui Lv and Xiaojuan Liu and Jian
Meng",
title = "First-principles investigation of {A-B} intersite
charge transfer and correlated electrical and magnetic
properties in {BiCu$_3$Fe$_4$O$_{12}$}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1235--1240",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21704",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Nov 2010",
}
@Article{Karagiannis:2011:DFS,
author = "Efstathios E. Karagiannis and Christos E. Kefalidis
and Ioanna Petrakopoulou and Constantinos A. Tsipis",
title = "Density functional study of structural, electronic,
and optical properties of small bimetallic
ruthenium-copper clusters",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1241--1261",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21705",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Nov 2010",
}
@Article{Szalay:2011:FCD,
author = "Zs{\'o}fia Szalay and J{\'a}nos Rohonczy",
title = "Fast calculation of {DNMR} spectra on {CUDA}-enabled
graphics card",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1262--1270",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21706",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Nov 2010",
}
@Article{Zhao:2011:CDL,
author = "Li-Zhen Zhao and Wan-Sheng Su and Wen-Cai Lu and C. Z.
Wang and K. M. Ho",
title = "Competitive diamond-like and endohedral fullerene
structures of {Si$_{70}$}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1271--1278",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21708",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Dec 2010",
}
@Article{Liu:2011:EGS,
author = "Yang Liu and Huai Sun",
title = "Electronic ground states and vibrational frequency
shifts of diatomic ligands in heme adducts",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1279--1285",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21709",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Dec 2010",
}
@Article{Ikebe:2011:TTT,
author = "Jinzen Ikebe and Koji Umezawa and Narutoshi Kamiya and
Takanori Sugihara and Yasushige Yonezawa and Yu Takano
and Haruki Nakamura and Junichi Higo",
title = "Theory for trivial trajectory parallelization of
multicanonical molecular dynamics and application to a
polypeptide in water",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1286--1297",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21710",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Dec 2010",
}
@Article{Han:2011:END,
author = "Chong Han and Shi-Shen Yan and Xue-Ling Lin and
Shu-Jun Hu and Ming-Wen Zhao and Xin-Xin Yao and
Yan-Xue Chen and Guo-Lei Liu and Liang-Mo Mei",
title = "Effect of native defects and {Co} doping on
ferromagnetism in {HfO$_2$}: {First}-principles
calculations",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1298--1302",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21711",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Dec 2010",
}
@Article{Bruckner:2011:EAFa,
author = "Stefan Bruckner and Stefan Boresch",
title = "Efficiency of alchemical free energy simulations. {I}.
{A} practical comparison of the exponential formula,
thermodynamic integration, and {Bennett}'s acceptance
ratio method",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1303--1319",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21713",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Dec 2010",
}
@Article{Bruckner:2011:EAFb,
author = "Stefan Bruckner and Stefan Boresch",
title = "Efficiency of alchemical free energy simulations.
{II}. {Improvements} for thermodynamic integration",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1320--1333",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21712",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Dec 2010",
}
@Article{Ng:2011:PPP,
author = "Albert H. Ng and Christopher D. Snow",
title = "Polarizable protein packing",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1334--1344",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21714",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jan 2011",
}
@Article{Takeuchi:2011:TIO,
author = "Hiroshi Takeuchi",
title = "A theoretical investigation on optimal structures of
ethane clusters {(C$_2$H$_6$ )$_n$} with $ n \leq 25 $
and their building-up principle",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1345--1352",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21715",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Dec 2010",
}
@Article{Sakae:2011:PSP,
author = "Yoshitake Sakae and Tomoyuki Hiroyasu and Mitsunori
Miki and Yuko Okamoto",
title = "Protein structure predictions by parallel simulated
annealing molecular dynamics using genetic crossover",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1353--1360",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21716",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jan 2011",
}
@Article{Chen:2011:RBS,
author = "Jun-Xian Chen and Chang Kon Kim and Hai Whang Lee and
Ying Xue and Chan Kyung Kim",
title = "Reexamination of the $ \pi $-bond strengths within
{H$_2$C\doublebond{}XH$_n$} systems: a theoretical
study",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1361--1367",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21718",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Dec 2010",
}
@Article{Fedichev:2011:CEM,
author = "P. O. Fedichev and E. G. Getmantsev and L. I.
Menshikov",
title = "{$ O(N \log N) $} continuous electrostatics method for
fast calculation of solvation energies of
biomolecules",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1368--1376",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21719",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
keywords = "fast multipole method",
onlinedate = "31 Dec 2010",
}
@Article{Dieterich:2011:CIS,
author = "Johannes M. Dieterich and Bernd Hartke",
title = "Composition-induced structural transitions in mixed
{Lennard-Jones} clusters: {Global} reparametrization
and optimization",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1377--1385",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21721",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2011",
}
@Article{Fomin:2011:CDL,
author = "Eduard S. Fomin",
title = "Consideration of data load time on modern processors
for the {Verlet} table and linked-cell algorithms",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1386--1399",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21722",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2011",
}
@Article{Sapay:2011:CCF,
author = "Nicolas Sapay and D. Peter Tieleman",
title = "Combination of the {CHARMM27} force field with
united-atom lipid force fields",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1400--1410",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21726",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Dec 2010",
}
@Article{Rubensson:2011:BAM,
author = "Emanuel H. Rubensson and Elias Rudberg",
title = "Bringing about matrix sparsity in linear-scaling
electronic structure calculations",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1411--1423",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21723",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2011",
}
@Article{Hanke:2011:SAU,
author = "Felix Hanke",
title = "Sensitivity analysis and uncertainty calculation for
dispersion corrected density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1424--1430",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21724",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2011",
}
@Article{Brice:2011:ARM,
author = "Allyn R. Brice and Brian N. Dominy",
title = "Analyzing the robustness of the {MM\slash PBSA} free
energy calculation method: {Application} to {DNA}
conformational transitions",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1431--1440",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21727",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2011",
}
@Article{Dominikowska:2011:CDA,
author = "Justyna Dominikowska and Marcin Palusiak",
title = "Cyclooctatetraene dianion --- an artifact?",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1441--1448",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21730",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jan 2011",
}
@Article{Wu:2011:TMS,
author = "Nan-Nan Wu and Chao-Zheng He and Xue-Mei Duan and
Jing-Yao Liu",
title = "Theoretical mechanistic study on the reaction of {CN}
radical with {HNCN}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1449--1455",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21736",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jan 2011",
}
@Article{Grimme:2011:EDF,
author = "Stefan Grimme and Stephan Ehrlich and Lars Goerigk",
title = "Effect of the damping function in dispersion corrected
density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1456--1465",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21759",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2011",
}
@Article{Yap:2011:PDO,
author = "Chun Wei Yap",
title = "{PaDEL-descriptor}: an open source software to
calculate molecular descriptors and fingerprints",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1466--1474",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21707",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2010",
}
@Article{Karimi-Varzaneh:2011:IMD,
author = "Hossein Ali Karimi-Varzaneh and Hu-Jun Qian and Xiaoyu
Chen and Paola Carbone and Florian M{\"u}ller-Plathe",
title = "{IBIsCO}: a molecular dynamics simulation package for
coarse-grained simulation",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1475--1487",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21717",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jan 2011",
}
@Article{Unni:2011:WSS,
author = "Samir Unni and Yong Huang and Robert M. Hanson and
Malcolm Tobias and Sriram Krishnan and Wilfred W. Li
and Jens E. Nielsen and Nathan A. Baker",
title = "{Web} servers and services for electrostatics
calculations with {APBS} and {PDB2PQR}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "7",
pages = "1488--1491",
month = may,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21720",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:32 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2011",
}
@Article{Gilbert:2011:TOG,
author = "Thomas M. Gilbert",
title = "Testing the {ONIOM G2R3} model against donor--acceptor
dissociation energies of group 13--15 complexes:
{Accuracy} comparable to {CCSD(T)\slash aug-CC-pVTZ} at
a fraction of the resource cost",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1493--1499",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21725",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Feb 2011",
}
@Article{Qu:2011:VSS,
author = "Zheng-Wang Qu and Hui Zhu and Volkhard May",
title = "Vibrational spectral signatures of peptide secondary
structures: {$N$}-methylation and side chain hydrogen
bond in cyclosporin {A}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1500--1518",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21728",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Feb 2011",
}
@Article{Plumley:2011:CBF,
author = "Joshua A. Plumley and J. J. Dannenberg",
title = "A comparison of the behavior of functional\slash basis
set combinations for hydrogen-bonding in the water
dimer with emphasis on basis set superposition error",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1519--1527",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21729",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Feb 2011",
}
@Article{Berski:2011:ELF,
author = "Slawomir Berski and Zdzislaw Latajka and Agnieszka J.
Gordon",
title = "Electron localization function and electron
localizability indicator applied to study the bonding
in the peroxynitrous acid {HOONO}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1528--1540",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21731",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2011",
}
@Article{Long:2011:CSU,
author = "Stephen M. Long and Tran T. Tran and Peter Adams and
Paul Darwen and Mark L. Smythe",
title = "Conformational searching using a population-based
incremental learning algorithm",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1541--1549",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21732",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2011",
}
@Article{Halbert:2011:SGB,
author = "St{\'e}phanie Halbert and Carine Clavagu{\'e}ra and
Guy Bouchoux",
title = "The shape of gaseous $n$-butylbenzene: {Assessment} of
computational methods and comparison with experiments",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1550--1560",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21733",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Feb 2011",
}
@Article{Ghillemijn:2011:SCH,
author = "Dieter Ghillemijn and Patrick Bultinck and Dimitri
{Van Neck} and Paul W. Ayers",
title = "A self-consistent {Hirshfeld} method for the atom in
the molecule based on minimization of information
loss",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1561--1567",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21734",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Feb 2011",
}
@Article{Yakhanthip:2011:TIN,
author = "Thanisorn Yakhanthip and Siriporn Jungsuttiwong and
Supawadee Namuangruk and Nawee Kungwan and Vinich
Promarak and Taweesak Sudyoadsuk and Palita
Kochpradist",
title = "Theoretical investigation of novel carbazole-fluorene
based {D-$ \pi $-A} conjugated organic dyes as
dye-sensitizer in dye-sensitized solar cells {(DSCs)}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1568--1576",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21735",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2011",
}
@Article{Yu:2011:ETS,
author = "Le Yu and Wensheng Bian",
title = "Extensive theoretical study on electronically excited
states and predissociation mechanisms of sulfur
monoxide including spin--orbit coupling",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1577--1588",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21737",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2011",
}
@Article{Artemova:2011:FCA,
author = "Svetlana Artemova and Sergei Grudinin and Stephane
Redon",
title = "Fast construction of assembly trees for molecular
graphs",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1589--1598",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21738",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Feb 2011",
}
@Article{Pelloni:2011:RCM,
author = "Stefano Pelloni and Rapha{\"e}l Carion and Vincent
Li{\'e}geois and Paolo Lazzeretti",
title = "The ring current model of the pentaprismane molecule",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1599--1611",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21739",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2011",
}
@Article{Guo:2011:PPF,
author = "Jianxiu Guo and Nini Rao and Guangxiong Liu and Yong
Yang and Gang Wang",
title = "Predicting protein folding rates using the concept of
{Chou}'s pseudo amino acid composition",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1612--1617",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21740",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "This article has been retracted: see
\cite{Guo:2012:RPP}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Feb 2011",
}
@Article{Hahnke:2011:PASa,
author = "Volker H{\"a}hnke and Alexander Klenner and Friedrich
Rippmann and Gisbert Schneider",
title = "Pharmacophore alignment search tool: {Influence} of
the third dimension on text-based similarity
searching",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1618--1634",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21742",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Feb 2011",
}
@Article{Hahnke:2011:PASb,
author = "Volker H{\"a}hnke and Gisbert Schneider",
title = "Pharmacophore alignment search tool: {Influence} of
scoring systems on text-based similarity searching",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1635--1647",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21741",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Feb 2011",
}
@Article{Mok:2011:FCS,
author = "Daniel K. W. Mok and Edmond P. F. Lee and Foo-Tim Chau
and John M. Dyke",
title = "{Franck--Condon} simulation of the photoelectron
spectrum of {AsCl$_2$} and the photodetachment spectrum
of {AsCl} employing {UCCSD(T)-F12a} potential energy
functions: {IE} and {EA} of {AsCl$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1648--1660",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21743",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Feb 2011",
}
@Article{Ohyama:2011:SIB,
author = "Tatsuya Ohyama and Masato Hayakawa and Shin Nishikawa
and Noriyuki Kurita",
title = "Specific interactions between lactose repressor
protein and {DNA} affected by ligand binding: {Ab}
initio molecular orbital calculations",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1661--1670",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21744",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Feb 2011",
}
@Article{Chuang:2011:IBS,
author = "Yao-Yuan Chuang and Sheng-Min Chen",
title = "Infinite basis set extrapolation for double hybrid
density functional theory 1: {Effect} of applying
various extrapolation functions",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1671--1679",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21745",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Feb 2011",
}
@Article{Liang:2011:PSC,
author = "Shide Liang and Yaoqi Zhou and Nick Grishin and Daron
M. Standley",
title = "Protein side chain modeling with orientation-dependent
atomic force fields derived by series expansions",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1680--1686",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21747",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Mar 2011",
}
@Article{Liu:2011:CTT,
author = "Hongmei Liu and Zhenzhen Zhao and Nan Wang and Cui Yu
and Jianwei Zhao",
title = "Can the transition from tunneling to hopping in
molecular junctions be predicted by theoretical
calculation?",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1687--1693",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21749",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2011",
}
@Article{Lin:2011:NIP,
author = "Sen Lin and Daiqian Xie",
title = "New ab initio potential energy surfaces for both the
ground {({\~X}$^1$A')} and excited {({\~A}$^1$A'')}
electronic states of {HSiCl} and the absorption and
emission spectra of {HSiCl\slash DSiCl}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1694--1702",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21751",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2011",
}
@Article{Courcot:2011:OMMb,
author = "Blandine Courcot and Adam J. Bridgeman",
title = "Optimization of a molecular mechanics force field for
type-{II} polyoxometalates focussing on electrostatic
interactions: a case study",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1703--1710",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21752",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2011",
}
@Article{Legenski:2011:FFM,
author = "Nicole Legenski and Chenggang Zhou and Qingfan Zhang
and Bo Han and Jinping Wu and Liang Chen and Hansong
Cheng and Robert C. Forrey",
title = "Force fields for metallic clusters and nanoparticles",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1711--1720",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21753",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2011",
}
@Article{Szarek:2011:MED,
author = "Pawe{\l} Szarek and Ludwik Komorowski",
title = "Modeling the electron density kernels",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1721--1724",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21754",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Feb 2011",
}
@Article{Altarawneh:2011:RCH,
author = "Mohammednoor Altarawneh and Ala'A H. Al-Muhtaseb and
Bogdan Z. Dlugogorski and Eric M. Kennedy and John C.
Mackie",
title = "Rate constants for hydrogen abstraction reactions by
the hydroperoxyl radical from methanol, ethenol,
acetaldehyde, toluene, and phenol",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1725--1733",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21756",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2011",
}
@Article{Lingam:2011:SEB,
author = "Ch. Bheema Lingam and K. Ramesh Babu and Surya P.
Tewari and G. Vaitheeswaran",
title = "Structural, electronic, bonding, and elastic
properties of {NH$_3$BH$_3$}: a density functional
study",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1734--1742",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21757",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Mar 2011",
}
@Article{Wallnoefer:2011:CSF,
author = "Hannes G. Wallnoefer and Klaus R. Liedl and Thomas
Fox",
title = "A challenging system: {Free} energy prediction for
factor {Xa}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1743--1752",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21758",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Mar 2011",
}
@Article{Ding:2011:FSE,
author = "Zongling Ding and Jun Jiang and Huaizhong Xing and
Haibo Shu and Yan Huang and Xiaoshuang Chen and Wei
Lu",
title = "The finite-size effect on the transport properties in
edge-modified graphene nanoribbon-based molecular
devices",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1753--1759",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21760",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Feb 2011",
}
@Article{Zhang:2011:IIR,
author = "Chaoyang Zhang and Xiaolin Wang and Mingfei Zhou",
title = "Isomers and isomerization reactions of four nitro
derivatives of methane",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1760--1768",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21762",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Mar 2011",
}
@Article{Sheppard:2011:PWN,
author = "Daniel Sheppard and Graeme Henkelman",
title = "Paths to which the nudged elastic band converges",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1769--1771",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21748",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See reply \cite{Quapp:2011:RCS}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Feb 2011",
}
@Article{Quapp:2011:RCS,
author = "Wolfgang Quapp and Josep Maria Bofill",
title = "Reply to the comment by {Sheppard} and {Henkelman} on
the nudged elastic band method",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "8",
pages = "1772--1773",
month = jun,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21746",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Sheppard:2011:PWN}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Feb 2011",
}
@Article{DeLaPierre:2011:PSF,
author = "M. {De La Pierre} and R. Orlando and L. Maschio and K.
Doll and P. Ugliengo and R. Dovesi",
title = "Performance of six functionals {(LDA, PBE, PBESOL,
B3LYP, PBE0, and WC1LYP)} in the simulation of
vibrational and dielectric properties of crystalline
compounds. {The} case of forsterite {Mg$_2$SiO$_4$}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1775--1784",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21750",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Apr 2011",
}
@Article{Goldstein:2011:NHA,
author = "Moshe Goldstein and Erick Fredj and R. Benny Gerber",
title = "A new hybrid algorithm for finding the lowest minima
of potential surfaces: {Approach} and application to
peptides",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1785--1800",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21755",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Mar 2011",
}
@Article{Steiner:2011:CBF,
author = "Denise Steiner and Chris Oostenbrink and
Fran{\c{c}}ois Diederich and Martina Z{\"u}rcher and
Wilfred F. van Gunsteren",
title = "Calculation of binding free energies of inhibitors to
plasmepsin {II}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1801--1812",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21761",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Apr 2011",
}
@Article{Omar:2011:EOD,
author = "Nasr Y. M. Omar and Noorsaadah A. Rahman and
Sharifuddin Md Zain",
title = "Enantioselective organocatalytic {Diels--Alder}
reactions: a density functional theory and kinetic
isotope effects study",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1813--1823",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21763",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Mar 2011",
}
@Article{Zhang:2011:ABD,
author = "Igor Ying Zhang and Jianming Wu and Yi Luo and Xin
Xu",
title = "Accurate bond dissociation enthalpies by using doubly
hybrid {XYG3} functional",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1824--1838",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21764",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Mar 2011",
}
@Article{Mollenhauer:2011:AQC,
author = "Doreen Mollenhauer and Johannes Flob and Hans-Ulrich
Reissig and Elena Voloshina and Beate Paulus",
title = "Accurate quantum-chemical description of gold
complexes with pyridine and its derivatives",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1839--1845",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21765",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Apr 2011",
}
@Article{Liu:2011:IMO,
author = "Zhiwei Liu and Alexey Teslja and Vojislava
Pophristic",
title = "An ab initio molecular orbital study of intramolecular
hydrogen bonding in ortho-substituted arylamides:
{Implications} for the parameterization of molecular
mechanics force fields",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1846--1858",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21767",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Apr 2011",
}
@Article{Kim:2011:ECE,
author = "Jongtaek Kim and Eunjung Yoo and Sukbok Chang and Yoon
Sup Lee",
title = "Electronic and chelation effects on the unusual
{C2}-methylation of
{$N$}-(para-substituted)phenylaziridines with lithium
organocuprates",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1859--1868",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21768",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Mar 2011",
}
@Article{Avaltroni:2011:ERS,
author = "Fabrice Avaltroni and Clemence Corminboeuf",
title = "Efficiency of random search procedures along the
silicon cluster series: {Si$_n$} ($ n = 5 $--$ 10 $, $
15 $, and $ 20 $ )",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1869--1875",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21769",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Apr 2011",
}
@Article{Rodriguez-Ropero:2011:EMZ,
author = "Francisco Rodr{\'\i}guez-Ropero and Marco Fioroni",
title = "Effect of {Na$^+$}, {Mg$^{2+}$}, and {Zn$^{2+}$}
chlorides on the structural and thermodynamic
properties of water\slash $n$-heptane interfaces",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1876--1886",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21770",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Apr 2011",
}
@Article{Czyznikowska:2011:POS,
author = "{\.Z}aneta Czy{\.z}nikowska and Wojciech Bartkowiak",
title = "Physical origins of the stability of aromatic amino
acid core ring-polycyclic hydrocarbon complexes: a
post-{Hartree--Fock} and density functional study",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1887--1895",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21771",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Apr 2011",
}
@Article{Wu:2011:CSR,
author = "Chi-Shiun Wu and Ming-Der Su",
title = "A computational study of the reactivities of
four-membered heavy carbene systems",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1896--1906",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21772",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Apr 2011",
}
@Article{Lu:2011:RBW,
author = "Shao-Yong Lu and Yong-Jun Jiang and Jing Lv and
Jian-Wei Zou and Tian-Xing Wu",
title = "Role of bridging water molecules in {GSK3$ \beta
$}-inhibitor complexes: {Insights} from {QM\slash MM},
{MD}, and molecular docking studies",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1907--1918",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21775",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Apr 2011",
}
@Article{DeJong:2011:DEC,
author = "Djurre H. {De Jong} and Lars V. Sch{\"a}fer and Alex
H. {De Vries} and Siewert J. Marrink and Herman J. C.
Berendsen and Helmut Grubm{\"u}ller",
title = "Determining equilibrium constants for dimerization
reactions from molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1919--1928",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21776",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Apr 2011",
}
@Article{Denning:2011:IHS,
author = "Elizabeth J. Denning and U. Deva Priyakumar and
Lennart Nilsson and Alexander D. {Mackerell Jr.}",
title = "Impact of 2'-hydroxyl sampling on the conformational
properties of {RNA}: {Update} of the {CHARMM} all-atom
additive force field for {RNA}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1929--1943",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21777",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Apr 2011",
}
@Article{Laoui:2011:WSA,
author = "Abdel Laoui and Valery R. Polyakov",
title = "{Web} services as applications' integration tool:
{QikProp} case study",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1944--1951",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21778",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Mar 2011",
}
@Article{VanderWeeen:2011:DPS,
author = "Pieter {Van der Wee{\"e}}n and Jan M. Baetens and
Bernard {De Baets}",
title = "Design and parameterization of a stochastic cellular
automaton describing a chemical reaction",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1952--1961",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21779",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Mar 2011",
}
@Article{Ajitha:2011:RSF,
author = "Manjaly J. Ajitha and Cherumuttathu H. Suresh",
title = "Role of stereoelectronic features of imine and enamine
in ({S})-proline catalyzed {Mannich} reaction of
acetaldehyde: an in silico study",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1962--1970",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21780",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Apr 2011",
}
@Article{Liu:2011:ATD,
author = "Wenlan Liu and Volker Settels and Philipp H. P.
Harbach and Andreas Dreuw and Reinhold F. Fink and
Bernd Engels",
title = "Assessment of {TD-DFT}- and {TD-HF}-based approaches
for the prediction of exciton coupling parameters,
potential energy curves, and electronic characters of
electronically excited aggregates",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1971--1981",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21781",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Apr 2011",
}
@Article{Sergiievskyi:2011:MSR,
author = "Volodymyr P. Sergiievskyi and Wolfgang Hackbusch and
Maxim V. Fedorov",
title = "Multigrid solver for the reference interaction site
model of molecular liquids theory",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1982--1992",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21783",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Mar 2011",
}
@Article{Pankratyev:2011:HRG,
author = "Evgeniy Yu. Pankratyev and Artur R. Tulyabaev and
Leonard M. Khalilov",
title = "How reliable are {GIAO} calculations of {$^1$H} and
{$^{13}$C} {NMR} chemical shifts? {A} statistical
analysis and empirical corrections at {DFT (PBE/3z)}
level",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1993--1997",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21786",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Apr 2011",
}
@Article{Ruiz:2011:ECC,
author = "Eliseo Ruiz",
title = "Exchange coupling constants using density functional
theory: {Long}-range corrected functionals",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "1998--2004",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21788",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Apr 2011",
}
@Article{Yu:2011:AMA,
author = "Guangtao Yu and Xu-Ri Huang and Wei Chen and
Chia-Chung Sun",
title = "Alkali metal atom-aromatic ring: a novel interaction
mode realizes large first hyperpolarizabilities of
{M@AR (M = Li, Na, and K, AR = pyrrole, indole,
thiophene, and benzene)}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "2005--2011",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21789",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Apr 2011",
}
@Article{Wang:2011:ELP,
author = "Yin-Feng Wang and Wei Chen and Guang-Tao Yu and Zhi-Ru
Li and Di Wu and Chia-Chung Sun",
title = "Evolution of lone pair of excess electrons inside
molecular cages with the deformation of the cage in {$
e_2 $ @C$_{60}$F$_{60}$} systems",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "2012--2021",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21792",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Apr 2011",
}
@Article{Simpson:2011:EIC,
author = "Darren J. Simpson and Thomas Bredow and Anand P.
Chandra and Giuseppe P. Cavallaro and Andrea R.
Gerson",
title = "The effect of iron and copper impurities on the
wettability of sphalerite (110) surface",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "2022--2030",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21799",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Apr 2011",
}
@Article{Abraham:2011:OPM,
author = "Mark J. Abraham and Jill E. Gready",
title = "Optimization of parameters for molecular dynamics
simulation using smooth particle-mesh {Ewald} in
{GROMACS 4.5}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "2031--2040",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21773",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Apr 2011",
}
@Article{Abraham:2011:PEG,
author = "Mark J. Abraham",
title = "Performance enhancements for {GROMACS} nonbonded
interactions on {BlueGene}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "2041--2046",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21766",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Apr 2011",
}
@Article{Ling:2011:STC,
author = "Sanliang Ling and Maciej Gutowski",
title = "{SSC}: a tool for constructing libraries for
systematic screening of conformers",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "9",
pages = "2047--2054",
day = "15",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21774",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Mar 2011",
}
@Article{Huang:2011:IQD,
author = "Zhaowei Huang and Hui Sun and Houyu Zhang and Yue Wang
and Fei Li",
title = "$ \pi $--$ \pi $ interaction of quinacridone
derivatives",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2055--2063",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21782",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2011",
}
@Article{Baranov:2011:ELD,
author = "Alexey I. Baranov and Miroslav Kohout",
title = "Electron localization and delocalization indices for
solids",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2064--2076",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21784",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Apr 2011",
}
@Article{Selvam:2011:MZI,
author = "Lalitha Selvam and Fang Fang Chen and Feng Wang",
title = "Methylation of zebularine investigated using density
functional theory calculations",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2077--2083",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21785",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2011",
}
@Article{Smiatek:2011:CFE,
author = "Jens Smiatek and Andreas Heuer",
title = "Calculation of free energy landscapes: a histogram
reweighted metadynamics approach",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2084--2096",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21790",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Apr 2011",
}
@Article{Rathore:2011:MMS,
author = "R. S. Rathore and P. Aparoy and P. Reddanna and A. K.
Kondapi and M. Rami Reddy",
title = "Minimum {MD} simulation length required to achieve
reliable results in free energy perturbation
calculations: {Case} study of relative binding free
energies of fructose-1,6-bisphosphatase inhibitors",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2097--2103",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21791",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Apr 2011",
}
@Article{Ramirez-Anguita:2011:VTS,
author = "Juan M. Ram{\'\i}rez-Anguita and {\`A}ngels
Gonz{\'a}lez-Lafont and Jos{\'e} M. Lluch",
title = "Variational transition-state theory study of the rate
constant of the {DMS$ \cdot $OH} scavenging reaction by
{O$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2104--2118",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21793",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2011",
}
@Article{Iliff:2011:POA,
author = "Hadley A. Iliff and Diane L. Lynch and Evangelia
Kotsikorou and Patricia H. Reggio",
title = "Parameterization of {Org27569}: an allosteric
modulator of the cannabinoid {CB$_1$G} protein-coupled
receptor",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2119--2126",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21794",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2011",
}
@Article{Zhang:2011:DPP,
author = "Peng Zhang and Peng Bao and Jiali Gao",
title = "Dipole preserving and polarization consistent
charges",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2127--2139",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21795",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2011",
}
@Article{Burger:2011:EPP,
author = "Steven K. Burger and Paul W. Ayers",
title = "Empirical prediction of protein {$ p K_a $} values
with residue mutation",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2140--2148",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21796",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2011",
}
@Article{Grosdidier:2011:FDU,
author = "Aur{\'e}lien Grosdidier and Vincent Zoete and Olivier
Michielin",
title = "Fast docking using the {CHARMM} force field with
{EADock DSS}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2149--2159",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21797",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2011",
}
@Article{DeBeer:2011:MDS,
author = "Stephanie B. A. {De Beer} and Alice Gl{\"A}ttli and
Johannes Hutzler and Nico P. E. Vermeulen and Chris
Oostenbrink",
title = "Molecular dynamics simulations and free energy
calculations on the enzyme 4-hydroxyphenylpyruvate
dioxygenase",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2160--2169",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21798",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Apr 2011",
}
@Article{Kesharwani:2011:PSE,
author = "Manoj K. Kesharwani and Bishwajit Ganguly",
title = "Probing the structural and electronic effects to
stabilize nonplanar forms of thioamide derivatives: a
computational study",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2170--2176",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21800",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Apr 2011",
}
@Article{Labat:2011:RNE,
author = "Fr{\'e}d{\'e}ric Labat and Claude Pouchan and Carlo
Adamo and Gustavo E. Scuseria",
title = "Role of nonlocal exchange in molecular crystals: the
case of two proton-ordered phases of ice",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2177--2185",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21801",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2011",
}
@Article{Silva:2011:HFO,
author = "Alexander M. Silva and Itamar {Borges Jr.}",
title = "How to find an optimum cluster size through
topological site properties: {MoS$_x$} model clusters",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2186--2194",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21802",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Apr 2011",
}
@Article{Sviatenko:2011:TRC,
author = "Liudmila Sviatenko and Olexandr Isayev and Leonid Gorb
and Frances Hill and Jerzy Leszczynski",
title = "Toward robust computational electrochemical predicting
the environmental fate of organic pollutants",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2195--2203",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21803",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2011",
}
@Article{Pissurlenkar:2011:EQQ,
author = "Raghuvir R. S. Pissurlenkar and Vijay M. Khedkar and
Radhakrishnan P. Iyer and Evans C. Coutinho",
title = "Ensemble {QSAR}: a { QSAR} method based on
conformational ensembles and metric descriptors",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2204--2218",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21804",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Apr 2011",
}
@Article{Forti:2011:CCI,
author = "Flavio Forti and Leonardo Boechi and Dario A. Estrin
and Marcelo A. Marti",
title = "Comparing and combining implicit ligand sampling with
multiple steered molecular dynamics to study ligand
migration processes in heme proteins",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2219--2231",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21805",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2011",
}
@Article{Seetin:2011:ART,
author = "Matthew G. Seetin and David H. Mathews",
title = "Automated {RNA} tertiary structure prediction from
secondary structure and low-resolution restraints",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2232--2244",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21806",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Apr 2011",
}
@Article{Grebner:2011:ETS,
author = "Christoph Grebner and Johannes Becker and Svetlana
Stepanenko and Bernd Engels",
title = "Efficiency of tabu-search-based conformational search
algorithms",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2245--2253",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21807",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2011",
}
@Article{Anisimov:2011:QMB,
author = "Victor M. Anisimov and Claudio N. Cavasotto",
title = "Quantum mechanical binding free energy calculation for
phosphopeptide inhibitors of the {Lck SH2} domain",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2254--2263",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21808",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Apr 2011",
}
@Article{Uejima:2011:AQM,
author = "Yutaka Uejima and Tomoharu Terashima and Ryo Maezono",
title = "Acceleration of a {QM\slash MM-QMC} simulation using
{GPU}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2264--2272",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21809",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2011",
}
@Article{Balius:2011:IED,
author = "Trent E. Balius and Sudipto Mukherjee and Robert C.
Rizzo",
title = "Implementation and evaluation of a docking-rescoring
method using molecular footprint comparisons",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2273--2289",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21814",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2011",
}
@Article{Lin:2011:CSS,
author = "Zhixiong Lin and Wilfred {F. Van} Gunsteren and Haiyan
Liu",
title = "Conformational state-specific free energy differences
by one-step perturbation: {Protein} secondary structure
preferences of the {GROMOS 43A1} and {53A6} force
fields",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2290--2297",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21818",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2011",
}
@Article{Zhu:2011:CSE,
author = "Weihua Zhu and Chenchen Zhang and Tao Wei and Heming
Xiao",
title = "Computational study of energetic nitrogen-rich
derivatives of 1,1'- and 5,5'-bridged ditetrazoles",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2298--2312",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21819",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2011",
}
@Article{Wilkinson:2011:AGU,
author = "Karl A. Wilkinson and Paul Sherwood and Martyn F.
Guest and Kevin J. Naidoo",
title = "Acceleration of the {GAMESS-UK} electronic structure
package on graphical processing units",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2313--2318",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21815",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2011",
}
@Article{Michaud-Agrawal:2011:MTA,
author = "Naveen Michaud-Agrawal and Elizabeth J. Denning and
Thomas B. Woolf and Oliver Beckstein",
title = "{MDAnalysis}: a toolkit for the analysis of molecular
dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2319--2327",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21787",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Apr 2011",
}
@Article{Jacob:2011:PSF,
author = "Christoph R. Jacob and S. Maya Beyhan and Rosa E. Bulo
and Andr{\'e} Severo Pereira Gomes and Andreas W.
G{\"o}tz and Karin Kiewisch and Jetze Sikkema and Lucas
Visscher",
title = "{PyADF} --- a scripting framework for multiscale
quantum chemistry",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "10",
pages = "2328--2338",
day = "30",
month = jul,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21810",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2011",
}
@Article{Laury:2011:HVF,
author = "Marie L. Laury and Scott E. Boesch and Ian Haken and
Pankaj Sinha and Ralph A. Wheeler and Angela K.
Wilson",
title = "Harmonic vibrational frequencies: {Scale} factors for
pure, hybrid, hybrid meta, and double-hybrid
functionals in conjunction with correlation consistent
basis sets",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "11",
pages = "2339--2347",
month = aug,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21811",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 May 2011",
}
@Article{Wang:2011:MDS,
author = "Yuhang Wang and Jason A. Wallace and Peter H. Koenig
and Jana K. Shen",
title = "Molecular dynamics simulations of ionic and nonionic
surfactant micelles with a generalized {Born}
implicit-solvent model",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "11",
pages = "2348--2358",
month = aug,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21813",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 May 2011",
}
@Article{Zoete:2011:SFF,
author = "Vincent Zoete and Michel A. Cuendet and Aur{\'e}lien
Grosdidier and Olivier Michielin",
title = "{SwissParam}: a fast force field generation tool for
small organic molecules",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "11",
pages = "2359--2368",
month = aug,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21816",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2011",
}
@Article{Petrella:2011:VMS,
author = "Robert J. Petrella",
title = "A versatile method for systematic conformational
searches: {Application} to {CheY}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "11",
pages = "2369--2385",
month = aug,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21817",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2011",
}
@Article{Roy:2011:QMR,
author = "Partha Pratim Roy and Simona Kovarich and Paola
Gramatica",
title = "{QSAR} model reproducibility and applicability: a case
study of rate constants of hydroxyl radical reaction
models applied to polybrominated diphenyl ethers and
(benzo-)triazoles",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "11",
pages = "2386--2396",
month = aug,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21820",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See comment \cite{Rayne:2013:LEC} and reply
\cite{Gramatica:2013:LER}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2011",
}
@Article{Denis:2011:ACM,
author = "Pablo A. Denis and Federico Iribarne",
title = "On the applicability of cluster models to study the
chemical reactivity of carbon nanotubes",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "11",
pages = "2397--2403",
month = aug,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21821",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 May 2011",
}
@Article{Vikas:2011:MIS,
author = "Vikas",
title = "He molecular ion in a strong time-dependent magnetic
field: a current-density functional study",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "11",
pages = "2404--2413",
month = aug,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21822",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 May 2011",
}
@Article{Chung:2011:CST,
author = "Yi-Hsing Chung and Arvin Huang-Te Li and Sheng D.
Chao",
title = "Computer simulation of trifluoromethane properties
with ab initio force field",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "11",
pages = "2414--2421",
month = aug,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21823",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 May 2011",
}
@Article{Foroutan-Nejad:2011:DRC,
author = "Cina Foroutan-Nejad and Shant Shahbazian and Ferran
Feixas and Parviz Rashidi-Ranjbar and Miquel Sol{\`a}",
title = "A dissected ring current model for assessing magnetic
aromaticity: a general approach for both organic and
inorganic rings",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "11",
pages = "2422--2431",
month = aug,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21824",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 May 2011",
}
@Article{Li:2011:SPN,
author = "Qing-Zhong Li and Jun-Ling Zhao and Bo Jing and Ran Li
and Wen-Zuo Li and Jian-Bo Cheng",
title = "The structure, properties, and nature of {HArF--HOX (X
= F, Cl, Br)} complex: an ab initio study and an
unusual short hydrogen bond",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "11",
pages = "2432--2440",
month = aug,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21826",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 May 2011",
}
@Article{Roumen:2011:ALB,
author = "Luc Roumen and Bram {Van Hoof} and Koen Pieterse and
Peter A. J. Hilbers and Erica M. G. Custers and Ralf
Plate and Marcel {De Gooyer} and Ilona P. E. Beugels
and Judith M. A. Emmen and Dirk Leysen and Jos F. M.
Smits and Harry C. J. Ottenheijm and J. J. Rob
Hermans",
title = "Application of a ligand-based theoretical approach to
derive conversion paths and ligand conformations in
{CYP11B2}-mediated aldosterone formation",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "11",
pages = "2441--2448",
month = aug,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21827",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 May 2011",
}
@Article{Boresch:2011:AVW,
author = "Stefan Boresch and Stefan Bruckner",
title = "Avoiding the {van der Waals} endpoint problem using
serial atomic insertion",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "11",
pages = "2449--2458",
month = aug,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21829",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2011",
}
@Article{Larin:2011:PAM,
author = "Alexander V. Larin",
title = "Point atomic multipole moments for simulation of
electrostatic potential and field in all-siliceous
zeolites",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "11",
pages = "2459--2473",
month = aug,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21830",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 May 2011",
}
@Article{Jing:2011:GMM,
author = "Qun Jing and Hai-Bin Cao and Gui-Xian Ge and Yuan Xu
Wang and Hong-Xia Yan and Zi-Ying Zhang and Yun-Hu
Liu",
title = "Giant magnetic moment of the core-shell {Co$_{13}$
@Mn$_{20}$} clusters: First-principles calculations",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "11",
pages = "2474--2478",
month = aug,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21831",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 May 2011",
}
@Article{Farrokhpour:2011:TSV,
author = "Hossein Farrokhpour and Fariman Fathi",
title = "Theoretical study of valance photoelectron spectra of
hypoxanthine, xanthine, and caffeine using direct
symmetry-adapted cluster\slash configuration
interaction methodology",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "11",
pages = "2479--2491",
month = aug,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21832",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 May 2011",
}
@Article{Bachorz:2011:MFM,
author = "Rafa{\l} A. Bachorz and Florian A. Bischoff and
Andreas Gl{\"o}{\ss} and Christof H{\"a}ttig and
Sebastian H{\"o}fener and Wim Klopper and David P.
Tew",
title = "The {MP2-F12} method in the {T URBOMOLE} program
package",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "11",
pages = "2492--2513",
month = aug,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21825",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 May 2011",
}
@Article{Nekouzadeh:2011:TRL,
author = "Ali Nekouzadeh and Yoram Rudy",
title = "Three-residue loop closure in proteins: a new
kinematic method reveals a locus of connected loop
conformations",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2515--2525",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21812",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 May 2011",
}
@Article{Dryzun:2011:QSC,
author = "Chaim Dryzun and Amir Zait and David Avnir",
title = "Quantitative symmetry and chirality --- a fast
computational algorithm for large structures:
{Proteins}, macromolecules, nanotubes, and unit cells",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2526--2538",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21828",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 May 2011",
}
@Article{Liao:2011:NGR,
author = "Bo Liao and Benyou Liao and Xinguo Lu and Zhi Cao",
title = "A novel graphical representation of protein sequences
and its application",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2539--2544",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21833",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jun 2011",
}
@Article{Xia:2011:AHE,
author = "Futing Xia and Hua Zhu",
title = "Alkaline hydrolysis of ethylene phosphate: an ab
initio study by supermolecule model and polarizable
continuum approach",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2545--2554",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21834",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 May 2011",
}
@Article{Wu:2011:TSR,
author = "Han-Ying Wu and Wan-Fei Cai and Lai-Cai Li and An-Min
Tian and Ning-Bew Wong",
title = "Theoretical study on the ring-opening isomerization
reaction mechanism of the ring isomers of
{N$_8$H$_8$}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2555--2563",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21835",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 May 2011",
}
@Article{Ibrahim:2011:MMS,
author = "Mahmoud A. A. Ibrahim",
title = "Molecular mechanical study of halogen bonding in drug
discovery",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2564--2574",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21836",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 May 2011",
}
@Article{Fink:2011:PCA,
author = "Florian Fink and Jochen Hochrein and Vincent Wolowski
and Rainer Merkl and Wolfram Gronwald",
title = "{PROCOS}: {Computational} analysis of protein--protein
complexes",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2575--2586",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21837",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 May 2011",
}
@Article{Fu:2011:AAS,
author = "Zheng Fu and Xue Li and Kenneth M. {Merz Jr.}",
title = "Accurate assessment of the strain energy in a
protein-bound drug using {QM\slash MM X}-ray refinement
and converged quantum chemistry",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2587--2597",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21838",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 May 2011",
}
@Article{Zhang:2011:SGP,
author = "Changsheng Zhang and Luhua Lai",
title = "{SDOCK}: a global protein-protein docking program
using stepwise force-field potentials",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2598--2612",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21839",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 May 2011",
}
@Article{Robinson:2011:WOP,
author = "David Robinson and Nicholas A. Besley and Paul O'Shea
and Jonathan D. Hirst",
title = "Water order profiles on phospholipid\slash cholesterol
membrane bilayer surfaces",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2613--2618",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21840",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Jun 2011",
}
@Article{Luchow:2011:SED,
author = "Arne L{\"u}chow and Ren{\'e} Petz",
title = "Single electron densities: a new tool to analyze
molecular wavefunctions",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2619--2626",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21841",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jun 2011",
}
@Article{Pietropaolo:2011:CBM,
author = "Adriana Pietropaolo and Davide Branduardi and
Massimiliano Bonomi and Michele Parrinello",
title = "A chirality-based metrics for free-energy calculations
in biomolecular systems",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2627--2637",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21842",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jun 2011",
}
@Article{Gregori-Puigjane:2011:IMC,
author = "Elisabet Gregori-Puigjan{\'e} and Rut Garriga-Sust and
Jordi Mestres",
title = "Indexing molecules with chemical graph identifiers",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2638--2646",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21843",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See comment \cite{Ihlenfeldt:2012:LEC} and response
\cite{Gregori-Puigjane:2012:LER}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jun 2011",
}
@Article{Klenin:2011:DMS,
author = "Konstantin V. Klenin and Frank Tristram and Timo
Strunk and Wolfgang Wenzel",
title = "Derivatives of molecular surface area and volume:
{Simple} and exact analytical formulas",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2647--2653",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21844",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jun 2011",
}
@Article{PintoDaSilva:2011:TMC,
author = "Lu{\'\i}s {Pinto Da Silva} and Joaquim C. G. {Esteves
Da Silva}",
title = "Theoretical modulation of the color of light emitted
by firefly oxyluciferin",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2654--2663",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21845",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jun 2011",
}
@Article{Masella:2011:CPF,
author = "Michel Masella and Daniel Borgis and Philippe
Cuniasse",
title = "Combining a polarizable force-field and a
coarse-grained polarizable solvent model. {II}.
{Accounting} for hydrophobic effects",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2664--2678",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21846",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jun 2011",
}
@Article{Gupta:2011:NDI,
author = "Rini Gupta and Amalendu Chandra",
title = "Nonideality in diffusion of ionic and neutral solutes
and hydrogen bond dynamics in dimethyl
sulfoxide--chloroform mixtures of varying composition",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2679--2689",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21849",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jun 2011",
}
@Article{Granucci:2011:GCI,
author = "Giovanni Granucci and Maurizio Persico",
title = "Gradients for configuration interaction energies with
spin-orbit coupling in a semiempirical framework",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2690--2696",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21850",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jun 2011",
}
@Article{Dias:2011:SDP,
author = "R. S. Dias and P. Linse and A. A. C. C. Pais",
title = "Stepwise disproportionation in polyelectrolyte
complexes",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2697--2707",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21851",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jun 2011",
}
@Article{Al-Muhtaseb:2011:TSU,
author = "Ala'a H. Al-Muhtaseb and Mohammednoor Altarawneh and
Mansour H. Almatarneh and Raymond A. Poirier and Niveen
W. Assaf",
title = "Theoretical study on the unimolecular decomposition of
thiophenol",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2708--2715",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21852",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jun 2011",
}
@Article{Lao:2011:CSU,
author = "Ka-un Lao and Chin-hui Yu",
title = "A computational study of unique properties of pillar$
[n] $ quinones: {Self}-assembly to tubular structures
and potential applications as electron acceptors and
anion recognizers",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2716--2726",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21853",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jun 2011",
}
@Article{Toropova:2011:CQS,
author = "A. P. Toropova and A. A. Toropov and E. Benfenati and
G. Gini and D. Leszczynska and J. Leszczynski",
title = "{CORAL}: {Quantitative} structure--activity
relationship models for estimating toxicity of organic
compounds in rats",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2727--2733",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21848",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jun 2011",
}
@Article{Dlugosz:2011:BDS,
author = "Maciej D{\l}ugosz and Pawe{\l} Zieli{\'n}ski and
Joanna Trylska",
title = "{Brownian} dynamics simulations on {CPU} and {GPU}
with {BD\_BOX}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "12",
pages = "2734--2744",
month = sep,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21847",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jun 2011",
}
@Article{Han:2011:RRP,
author = "Peipei Han and Kehe Su and Yan Liu and Yanli Wang and
Xin Wang and Qingfeng Zeng and Laifei Cheng and Litong
Zhang",
title = "Reaction rate of propene pyrolysis",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "13",
pages = "2745--2755",
month = oct,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21854",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Jun 2011",
}
@Article{Katouda:2011:TLH,
author = "Michio Katouda and Masato Kobayashi and Hiromi Nakai
and Shigeru Nagase",
title = "Two-level hierarchical parallelization of second-order
{M{\o}ller--Plesset} perturbation calculations in
divide-and-conquer method",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "13",
pages = "2756--2764",
month = oct,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21855",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jul 2011",
}
@Article{Li:2011:REBb,
author = "Yang Li and Chang-Sheng Wang",
title = "Rapid evaluation of the binding energies between
peptide amide and {DNA} base",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "13",
pages = "2765--2773",
month = oct,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21856",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jun 2011",
}
@Article{Ozawa:2011:ICH,
author = "Tomonaga Ozawa and Kosuke Okazaki and Kazuo Kitaura",
title = "Importance of {CH\slash $ \pi $} hydrogen bonds in
recognition of the core motif in proline-recognition
domains: An ab initio fragment molecular orbital
study",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "13",
pages = "2774--2782",
month = oct,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21857",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jun 2011",
}
@Article{Yang:2011:DNS,
author = "Pei-Kun Yang",
title = "Discrepancy in the near-solute electric dipole moment
calculated from the electric field",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "13",
pages = "2783--2799",
month = oct,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21858",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jun 2011",
}
@Article{Du:2011:MMS,
author = "Juan Du and Huijun Sun and Lili Xi and Jiazhong Li and
Ying Yang and Huanxiang Liu and Xiaojun Yao",
title = "Molecular modeling study of checkpoint kinase 1
inhibitors by multiple docking strategies and
{prime\slash MM--GBSA} calculation",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "13",
pages = "2800--2809",
month = oct,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21859",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Jun 2011",
}
@Article{Kokubo:2011:IPP,
author = "Hironori Kokubo and Toshimasa Tanaka and Yuko
Okamoto",
title = "Ab initio prediction of protein--ligand binding
structures by replica-exchange umbrella sampling
simulations",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "13",
pages = "2810--2821",
month = oct,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21860",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jun 2011",
}
@Article{Micera:2011:SOC,
author = "Giovanni Micera and Eugenio Garribba",
title = "Is the spin-orbit coupling important in the prediction
of the {$^{51}$V} hyperfine coupling constants of
{V$^{IV}$O$^{2+}$} species? {ORCA} versus {Gaussian}
performance and biological applications",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "13",
pages = "2822--2835",
month = oct,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21862",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jul 2011",
}
@Article{Vilseck:2011:OSF,
author = "Jonah Z. Vilseck and Somisetti V. Sambasivarao and
Orlando Acevedo",
title = "Optimal scaling factors for {CM1} and {CM3} atomic
charges in {RM1}-based aqueous simulations",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "13",
pages = "2836--2842",
month = oct,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21863",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jul 2011",
}
@Article{Wan:2011:MDS,
author = "Shunzhou Wan and Peter V. Coveney",
title = "Molecular dynamics simulation reveals structural and
thermodynamic features of kinase activation by cancer
mutations within the epidermal growth factor receptor",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "13",
pages = "2843--2852",
month = oct,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21866",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jun 2011",
}
@Article{Eriksen:2011:CPP,
author = "Janus J. Eriksen and J{\'o}gvan Magnus H. Olsen and
K{\k{e}}stutis Aidas and Hans {\AA}gren and Kurt V.
Mikkelsen and Jacob Kongsted",
title = "Computational protocols for prediction of solute {NMR}
relative chemical shifts. {A} case study of
{L}-tryptophan in aqueous solution",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "13",
pages = "2853--2864",
month = oct,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21867",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jul 2011",
}
@Article{Artemova:2011:CNS,
author = "Svetlana Artemova and Sergei Grudinin and Stephane
Redon",
title = "A comparison of neighbor search algorithms for large
rigid molecules",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "13",
pages = "2865--2877",
month = oct,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21868",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jul 2011",
}
@Article{Weill:2011:TCT,
author = "Nathanael Weill and Christopher R. Corbeil and Joris
W. {De Schutter} and Nicolas Moitessier",
title = "Toward a computational tool predicting the
stereochemical outcome of asymmetric reactions:
{Development} of the molecular mechanics-based program
{ACE} and application to asymmetric epoxidation
reactions",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "13",
pages = "2878--2889",
month = oct,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21869",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jul 2011",
}
@Article{Chen:2011:EPM,
author = "Yung-Fou Chen and J. J. Dannenberg",
title = "The effect of polarization on multiple hydrogen-bond
formation in models of self-assembling materials",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "13",
pages = "2890--2895",
month = oct,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21870",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Jun 2011",
}
@Article{Sheng:2011:CCU,
author = "Xiao Wei Sheng and Lukasz Mentel and Oleg V. Gritsenko
and Evert Jan Baerends",
title = "Counterpoise correction is not useful for short and
{van der Waals} distances but may be useful at long
range",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "13",
pages = "2896--2901",
month = oct,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21872",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jul 2011",
}
@Article{Udagawa:2011:IMD,
author = "Taro Udagawa and Shogo Sakai",
title = "Ab initio molecular dynamics of protonated water
clusters by integrated multicenter molecular-orbital
method",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "13",
pages = "2902--2908",
month = oct,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21875",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jul 2011",
}
@Article{Knight:2011:SIS,
author = "Jennifer L. Knight and Charles L. {Brooks III}",
title = "Surveying implicit solvent models for estimating small
molecule absolute hydration free energies",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "13",
pages = "2909--2923",
month = oct,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21876",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jul 2011",
}
@Article{Chavent:2011:GAA,
author = "Matthieu Chavent and Antoine Vanel and Alex Tek and
Bruno Levy and Sophie Robert and Bruno Raffin and Marc
Baaden",
title = "{GPU}-accelerated atom and dynamic bond visualization
using hyperballs: a unified algorithm for balls,
sticks, and hyperboloids",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "13",
pages = "2924--2935",
month = oct,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21861",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jul 2011",
}
@Article{Jacob:2011:DAP,
author = "Reed B. Jacob and Casey W. Bullock and Tim Andersen
and Owen M. McDougal",
title = "{DockoMatic}: {Automated} peptide analog creation for
high throughput virtual screening",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "13",
pages = "2936--2941",
month = oct,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21864",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jun 2011",
}
@Article{Xia:2011:MMD,
author = "Bing Xia and Zheng-Fu Tai and Yu-Cheng Gu and
Bang-Jing Li and Li-Sheng Ding and Yan Zhou",
title = "{MyMolDB}: a micromolecular database solution with
open source and free components",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "13",
pages = "2942--2948",
month = oct,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21874",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jul 2011",
}
@Article{Chaudret:2011:MBE,
author = "Robin Chaudret and Nohad Gresh and Olivier Parisel and
Jean-Philip Piquemal",
title = "Many-body exchange-repulsion in polarizable molecular
mechanics. {I}. orbital-based approximations and
applications to hydrated metal cation complexes",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "2949--2957",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21865",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jul 2011",
}
@Article{Ganesan:2011:SDE,
author = "Narayan Ganesan and Brad A. Bauer and Timothy R. Lucas
and Sandeep Patel and Michela Taufer",
title = "Structural, dynamic, and electrostatic properties of
fully hydrated {DMPC} bilayers from molecular dynamics
simulations accelerated with graphical processing units
{(GPUs)}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "2958--2973",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21871",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jul 2011",
}
@Article{Gutsev:2011:DFS,
author = "G. L. Gutsev and C. A. Weatherford and K. Pradhan and
P. Jena",
title = "Density functional study of neutral and anionic
{AlO$_n$} and {ScO$_n$} with high oxygen content",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "2974--2982",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21878",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jul 2011",
}
@Article{Ravelli:2011:PUS,
author = "Davide Ravelli and Daniele Dondi and Maurizio Fagnoni
and Angelo Albini and Alessandro Bagno",
title = "Predicting the {UV} spectrum of polyoxometalates by
{TD-DFT}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "2983--2987",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21879",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jul 2011",
}
@Article{Plazinski:2011:MBC,
author = "Wojciech Plazinski",
title = "Molecular basis of calcium binding by polyguluronate
chains. {Revising} the egg-box model",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "2988--2995",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21880",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jul 2011",
}
@Article{Deshmukh:2011:IHB,
author = "Milind M. Deshmukh and Libero J. Bartolotti and
Shridhar R. Gadre",
title = "Intramolecular hydrogen bond energy and cooperative
interactions in $ \alpha $-, $ \beta $-, and $ \gamma
$-cyclodextrin conformers",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "2996--3004",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21881",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jul 2011",
}
@Article{Borstnik:2011:DDF,
author = "Urban Bor{\v{s}}tnik and Benjamin T. Miller and
Bernard R. Brooks and Du{\v{s}}anka
Jane{\v{z}}i{\v{c}}",
title = "The distributed diagonal force decomposition method
for parallelizing molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "3005--3013",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21882",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jul 2011",
}
@Article{Olson:2011:CBS,
author = "Mark A. Olson and Sidhartha Chaudhury and Michael S.
Lee",
title = "Comparison between self-guided {Langevin} dynamics and
molecular dynamics simulations for structure refinement
of protein loop conformations",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "3014--3022",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21883",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jul 2011",
}
@Article{Mach:2011:GML,
author = "Paul Mach and Patrice Koehl",
title = "Geometric measures of large biomolecules: {Surface},
volume, and pockets",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "3023--3038",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21884",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Aug 2011",
}
@Article{Garcia-Risueno:2011:EEC,
author = "Pablo Garc{\'\i}a-Risue{\~n}o and Pablo Echenique and
J. L. Alonso",
title = "Exact and efficient calculation of {Lagrange}
multipliers in biological polymers with constrained
bond lengths and bond angles: {Proteins} and nucleic
acids as example cases",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "3039--3046",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21885",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Aug 2011",
}
@Article{Dedachi:2011:SIB,
author = "Kenichi Dedachi and Tatsuya Hirakawa and Seiya Fujita
and Mahmud Tareq Hassan Khan and Ingebrigt Sylte and
Noriyuki Kurita",
title = "Specific interactions and binding free energies
between thermolysin and dipeptides: Molecular
simulations combined with ab initio molecular orbital
and classical vibrational analysis",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "3047--3057",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21887",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Aug 2011",
}
@Article{Miao:2011:RHB,
author = "Chuang Miao and Ying Shi",
title = "Reconsideration on hydrogen bond strengthening or
cleavage of photoexcited coumarin 102 in aqueous
solvent: a {DFT\slash TDDFT} study",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "3058--3061",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21888",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jul 2011",
}
@Article{Sumimoto:2011:TSM,
author = "Michinori Sumimoto and Yukio Kawashima and Daisuke
Yokogawa and Kenji Hori and Hitoshi Fujimoto",
title = "Theoretical study on the molecular structures of {X-},
$ \alpha $-, and $ \beta $-types of lithium
phthalocyanine dimer",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "3062--3067",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21889",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jul 2011",
}
@Article{Cui:2011:EMT,
author = "Feng-Chao Cui and Xiao-Liang Pan and Wei Liu and
Jing-Yao Liu",
title = "Elucidation of the methyl transfer mechanism catalyzed
by chalcone {O}-methyltransferase: a density functional
study",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "3068--3074",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21890",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Aug 2011",
}
@Article{Ma:2011:IDP,
author = "Zhinan Ma and Wensheng Cai and Xueguang Shao",
title = "Impact of different potentials on the structures and
energies of clusters",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "3075--3080",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21891",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jul 2011",
}
@Article{Inagaki:2011:PCE,
author = "Taichi Inagaki and Takeshi Yamamoto and Shigeki Kato",
title = "Proton-coupled electron transfer of the phenoxyl\slash
phenol couple: {Effect} of {Hartree--Fock} exchange on
transition structures",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "3081--3091",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21892",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Aug 2011",
}
@Article{Yamada:2011:TNA,
author = "Kenta Yamada and Yoshiyuki Koyano and Takuya Okamoto
and Toshio Asada and Nobuaki Koga and Masataka
Nagaoka",
title = "Toward a new approach for determination of solute's
charge distribution to analyze interatomic
electrostatic interactions in quantum mechanical\slash
molecular mechanical simulations",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "3092--3104",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21893",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Aug 2011",
}
@Article{Manzin:2011:ATS,
author = "Alessandra Manzin and Oriano Bottauscio and Domenico
Patrizio Ansalone",
title = "Application of the thin-shell formulation to the
numerical modeling of {Stern} layer in biomolecular
electrostatics",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "3105--3113",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21896",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Aug 2011",
}
@Article{Ponec:2011:BIS,
author = "Robert Ponec",
title = "Bond indices in solids: {Extended} analytical model",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "3114--3121",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21898",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Aug 2011",
}
@Article{Zhang:2011:FPP,
author = "Chang-wen Zhang and Fu-bao Zheng",
title = "First-principles prediction on electronic and magnetic
properties of hydrogenated {AlN} nanosheets",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "3122--3128",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21902",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Aug 2011",
}
@Article{Baldes:2011:ASC,
author = "Alexander Baldes and Wim Klopper and J{\'a}n
{\v{S}}imunek and Jozef Noga and Florian Weigend",
title = "Acceleration of self-consistent-field convergence by
combining conventional diagonalization and a
diagonalization-free procedure",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "3129--3134",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21877",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jul 2011",
}
@Article{Jo:2011:GRA,
author = "Sunhwan Jo and Kevin C. Song and Heather Desaire and
Alexander D. {MacKerell Jr.} and Wonpil Im",
title = "{Glycan} reader: {Automated} sugar identification and
simulation preparation for carbohydrates and
glycoproteins",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "14",
pages = "3135--3141",
day = "15",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21886",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Aug 2011",
}
@Article{Courcot:2011:MIB,
author = "Blandine Courcot and Adam J. Bridgeman",
title = "Modeling the interactions between polyoxometalates and
their environment",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "15",
pages = "3143--3153",
day = "30",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21894",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Sep 2011",
}
@Article{Abdel-Azeim:2011:ZHB,
author = "Safwat Abdel-Azeim and Xin Li and Lung Wa Chung and
Keiji Morokuma",
title = "Zinc--Homocysteine binding in cobalamin-dependent
methionine synthase and its role in the substrate
activation: {DFT}, {ONIOM}, and {QM\slash MM} molecular
dynamics studies",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "15",
pages = "3154--3167",
day = "30",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21895",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Aug 2011",
}
@Article{Kjaer:2011:CCP,
author = "Hanna Kj{\ae}r and Stephan P. A. Sauer and Jacob
Kongsted",
title = "The coupling constant polarizability and
hyperpolarizabilty of {$^1$J (NH)} in
{$N$}-methylacetamide, and its application for the
multipole spin--spin coupling constant
polarizability\slash reaction field approach to
solvation",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "15",
pages = "3168--3174",
day = "30",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21897",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2011",
}
@Article{Lii:2011:APE,
author = "Jenn-Huei Lii and Fu-Xing Liao and Ching-Han Hu",
title = "Accurate prediction of the enthalpies of formation for
xanthophylls",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "15",
pages = "3175--3187",
day = "30",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21899",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Aug 2011",
}
@Article{Xu:2011:FAC,
author = "Beisi Xu and Hujun Shen and Xiao Zhu and Guohui Li",
title = "Fast and accurate computation schemes for evaluating
vibrational entropy of proteins",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "15",
pages = "3188--3193",
day = "30",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21900",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Aug 2011",
}
@Article{Grigoropoulos:2011:SEP,
author = "Alexios Grigoropoulos and Robert K. Szilagyi",
title = "In silico evaluation of proposed biosynthetic pathways
for the unique dithiolate ligand of the {H}-cluster of
{[FeFe]-hydrogenase}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "15",
pages = "3194--3206",
day = "30",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21901",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2011",
}
@Article{Kozlowski:2011:NIQ,
author = "David Kozlowski and Julien Pilm{\'e}",
title = "New insights in quantum chemical topology studies
using numerical grid-based analyses",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "15",
pages = "3207--3217",
day = "30",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21903",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Aug 2011",
}
@Article{Chai:2011:DFT,
author = "Shuo Chai and Shu-Hao Wen and Jin-Dou Huang and Ke-Li
Han",
title = "Density functional theory study on electron and hole
transport properties of organic pentacene derivatives
with electron-withdrawing substituent",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "15",
pages = "3218--3225",
day = "30",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21904",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Aug 2011",
}
@Article{Shin:2011:LPL,
author = "Woong-Hee Shin and Lim Heo and Juyong Lee and Junsu Ko
and Chaok Seok and Jooyoung Lee",
title = "{LigDockCSA}: {Protein--ligand} docking using
conformational space annealing",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "15",
pages = "3226--3232",
day = "30",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21905",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Aug 2011",
}
@Article{Qi:2011:UHC,
author = "Zhao-Hui Qi and Ling Li and Xiao-Qin Qi",
title = "Using {Huffman} coding method to visualize and analyze
{DNA} sequences",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "15",
pages = "3233--3240",
day = "30",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21906",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2011",
}
@Article{Xu:2011:QSS,
author = "Jie Xu and Lei Wang and Luoxin Wang and Xiaolin Shen
and Weilin Xu",
title = "{QSPR} study of {Setschenow} constants of organic
compounds using {MLR}, {ANN}, and {SVM} analyses",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "15",
pages = "3241--3252",
day = "30",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21907",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Aug 2011",
}
@Article{Steinbrecher:2011:SCP,
author = "Thomas Steinbrecher and InSuk Joung and David A.
Case",
title = "Soft-core potentials in thermodynamic integration:
{Comparing} one- and two-step transformations",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "15",
pages = "3253--3263",
day = "30",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21909",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Aug 2011",
}
@Article{Wang:2011:IBF,
author = "Fengting T. Wang and Lei Chen and Chuanjin J. Tian and
Yan Meng and Zhigang G. Wang and Ruiqin Q. Zhang and
Mingxing X. Jin and Ping Zhang and Dajun J. Ding",
title = "Interactions between free radicals and a graphene
fragment: {Physical} versus chemical bonding, charge
transfer, and deformation",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "15",
pages = "3264--3268",
day = "30",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21910",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2011",
}
@Article{Song:2011:SLR,
author = "Jong-Won Song and Daoling Peng and Kimihiko Hirao",
title = "A semiempirical long-range corrected exchange
correlation functional including a short-range
{Gaussian} attenuation {(LCgau-B97)}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "15",
pages = "3269--3275",
day = "30",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21912",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2011",
}
@Article{Sun:2011:TSC,
author = "Keju Sun and Masanori Kohyama and Shingo Tanaka and
Seiji Takeda",
title = "A theoretical study of {CO} adsorption on gold by
{H{\"u}ckel} theory and density functional theory
calculations",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "15",
pages = "3276--3282",
day = "30",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21913",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2011",
}
@Article{Elking:2011:FFM,
author = "Dennis M. Elking and Lalith Perera and Robert Duke and
Thomas Darden and Lee G. Pedersen",
title = "A finite field method for calculating molecular
polarizability tensors for arbitrary multipole rank",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "15",
pages = "3283--3295",
day = "30",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21914",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Aug 2011",
}
@Article{Li:2011:IBH,
author = "Qingzhong Li and Ran Li and Zhenbo Liu and Wenzuo Li
and Jianbo Cheng",
title = "Interplay between halogen bond and lithium bond in
{MCN--LiCN--XCCH (M = H, Li, and Na; X = Cl, Br, and
I)} complex: The enhancement of halogen bond by a
lithium bond",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "15",
pages = "3296--3303",
day = "30",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21916",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2011",
}
@Article{Baker:2011:EPA,
author = "Jon Baker and Krzysztof Wolinski",
title = "An efficient parallel algorithm for the calculation of
unrestricted canonical {MP2} energies",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "15",
pages = "3304--3312",
day = "30",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21924",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Aug 2011",
}
@Article{Wang:2011:TIE,
author = "Jing Wang and Jian Meng and Zhijian Wu",
title = "Theoretical insights on the electron doping and
{Curie} temperature in {La}-doped {Sr$_2$CrWO$_6$}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "15",
pages = "3313--3318",
day = "30",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21928",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Aug 2011",
}
@Article{Sunda:2011:MDS,
author = "Anurag Prakash Sunda and Arun Venkatnathan",
title = "Molecular dynamics simulations of triflic acid and
triflate ion\slash water mixtures: a proton conducting
electrolytic component in fuel cells",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "15",
pages = "3319--3328",
day = "30",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21929",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Aug 2011",
}
@Article{Bannerman:2011:DFG,
author = "M. N. Bannerman and R. Sargant and L. Lue",
title = "{DynamO}: a free {$ O(N) $} general event-driven
molecular dynamics simulator",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "15",
pages = "3329--3338",
day = "30",
month = nov,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21915",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
keywords = "fast multipole method",
onlinedate = "29 Aug 2011",
}
@Article{Zhong:2011:SPA,
author = "Yang Zhong and Brad A. Bauer and Sandeep Patel",
title = "Solvation properties of {$N$}-acetyl-$ \beta
$-glucosamine: {Molecular} dynamics study incorporating
electrostatic polarization",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "16",
pages = "3339--3353",
month = dec,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21873",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Sep 2011",
}
@Article{Izanloo:2011:DDD,
author = "C. Izanloo and G. A. Parsafar and H. Abroshan and H.
Akbarzadeh",
title = "Denaturation of {Drew--Dickerson DNA} in a high salt
concentration medium: {Molecular} dynamics
simulations",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "16",
pages = "3354--3361",
month = dec,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21908",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Sep 2011",
}
@Article{Czajlik:2011:LPB,
author = "Andr{\'a}s Czajlik and Ilona Hud{\'a}ky and Andr{\'a}s
Perczel",
title = "Local protein backbone folds determined by calculated
{NMR} chemical shifts",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "16",
pages = "3362--3382",
month = dec,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21911",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Sep 2011",
}
@Article{DaSilva:2011:CHB,
author = "J{\'u}lio C. S. {Da Silva} and Willian R. Rocha",
title = "{C\bond{}H} bond activation of methane in aqueous
solution: a hybrid quantum mechanical\slash effective
fragment potential study",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "16",
pages = "3383--3392",
month = dec,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21917",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Sep 2011",
}
@Article{Dai:2011:IPS,
author = "Qi Dai and Li Wu and Lihua Li",
title = "Improving protein structural class prediction using
novel combined sequence information and predicted
secondary structural features",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "16",
pages = "3393--3398",
month = dec,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21918",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Sep 2011",
}
@Article{Yeh:2011:DFT,
author = "Kuan-Yu Yeh and Michael J. Janik",
title = "Density functional theory-based electrochemical models
for the oxygen reduction reaction: {Comparison} of
modeling approaches for electric field and solvent
effects",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "16",
pages = "3399--3408",
month = dec,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21919",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Sep 2011",
}
@Article{Lin:2011:SSO,
author = "Ren-Jie Lin and Soonmin Jang and Chen-Chang Wu and
Ya-Ling Liu and Feng-Yin Li",
title = "Site specificity of {OH $ \alpha $-H} abstraction
reaction for a $ \beta $-hairpin peptide: an ab initio
study",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "16",
pages = "3409--3422",
month = dec,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21920",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Sep 2011",
}
@Article{Knight:2011:AEI,
author = "Jennifer L. Knight and Charles L. {Brooks III}",
title = "Applying efficient implicit nongeometric constraints
in alchemical free energy simulations",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "16",
pages = "3423--3432",
month = dec,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21921",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Sep 2011",
}
@Article{Leis:2011:EIR,
author = "Simon Leis and Martin Zacharias",
title = "Efficient inclusion of receptor flexibility in
grid-based protein--ligand docking*",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "16",
pages = "3433--3439",
month = dec,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21923",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Sep 2011",
}
@Article{Yang:2011:TSG,
author = "Hua-Qing Yang and Chang-Wei Hu and Chao Gao and
Meng-Yao Yang and Fang-Ming Li and Cai-Qin Li and
Xiang-Yuan Li",
title = "Theoretical study on the gas-phase reaction mechanism
between palladium monoxide and methane",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "16",
pages = "3440--3455",
month = dec,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21926",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Sep 2011",
}
@Article{Meisner:2011:KIE,
author = "Jan Meisner and Judith B. Rommel and Johannes
K{\"a}stner",
title = "Kinetic isotope effects calculated with the instanton
method",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "16",
pages = "3456--3463",
month = dec,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21930",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Sep 2011",
}
@Article{Jaillet:2011:RTC,
author = "L{\'e}onard Jaillet and Francesc J. Corcho and
Juan-Jes{\'u}s P{\'e}rez and Juan Cort{\'e}s",
title = "Randomized tree construction algorithm to explore
energy landscapes",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "16",
pages = "3464--3474",
month = dec,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21931",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Sep 2011",
}
@Article{Liu:2011:TDS,
author = "Yu-Fang Liu and Da-Peng Yang and De-Heng Shi and
Jin-Feng Sun",
title = "A {TD-DFT} study on the hydrogen bonding of three
esculetin complexes in electronically excited states:
{Strengthening} and weakening",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "16",
pages = "3475--3484",
month = dec,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21932",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Sep 2011",
}
@Article{Vanfleteren:2011:FDM,
author = "Diederik Vanfleteren and Dieter Ghillemijn and Dimitri
{Van Neck} and Patrick Bultinck and Michel Waroquier
and Paul W. Ayers",
title = "Fast density matrix-based partitioning of the energy
over the atoms in a molecule consistent with the
hirshfeld-{I} partitioning of the electron density",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "16",
pages = "3485--3496",
month = dec,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21933",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Sep 2011",
}
@Article{Jadraque:2011:CTP,
author = "Maria Jadraque and Margarita Martin",
title = "Charge-transfer processes in the assembly of {Si$_n$
O$_m$} neutral clusters",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "16",
pages = "3497--3504",
month = dec,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21934",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Sep 2011",
}
@Article{Wang:2011:AMD,
author = "Junmei Wang and Tingjun Hou",
title = "Application of molecular dynamics simulations in
molecular property prediction {II}: {Diffusion}
coefficient",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "16",
pages = "3505--3519",
month = dec,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21939",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Sep 2011",
}
@Article{Han:2011:NQD,
author = "Boran Han and Yujun Zheng",
title = "Nonadiabatic quantum dynamics in {O($^3$P) + H$_2$ $
\rightarrow $ OH + H}: a revisited study",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "16",
pages = "3520--3525",
month = dec,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21940",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Sep 2011",
}
@Article{Laref:2012:TBM,
author = "A. Laref",
title = "Tight-binding molecular dynamics simulation of {ZnSe}
liquid within the local environment dependence",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "1",
pages = "1--10",
day = "5",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21935",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Sep 2011",
}
@Article{Wang:2012:SBC,
author = "Chengqi Wang and Lili Xi and Shuyan Li and Huanxiang
Liu and Xiaojun Yao",
title = "A sequence-based computational model for the
prediction of the solvent accessible surface area for $
\alpha $-helix and $ \beta $-barrel transmembrane
residues",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "1",
pages = "11--17",
day = "5",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21936",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Sep 2011",
}
@Article{Du:2012:ESP,
author = "Xiang Po Du and Veng Cheong Lo and Yuan Xu Wang",
title = "The effect of structure and phase transformation on
the mechanical properties of {Re$_2$N} and the
stability of {Mn$_2$N}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "1",
pages = "18--24",
day = "5",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21937",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Sep 2011",
}
@Article{Buelens:2012:LSS,
author = "Floris P. Buelens and Helmut Grubm{\"u}ller",
title = "Linear-scaling soft-core scheme for alchemical free
energy calculations",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "1",
pages = "25--33",
day = "5",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21938",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Sep 2011",
}
@Article{Zhang:2012:IRE,
author = "Hongjiang Zhang and Jean-Paul Malrieu and Haibo Ma and
Jing Ma",
title = "Implementation of renormalized excitonic method at ab
initio level",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "1",
pages = "34--43",
day = "5",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21941",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Sep 2011",
}
@Article{Purushotham:2012:CIC,
author = "Uppula Purushotham and Dolly Vijay and G. Narahari
Sastry",
title = "A computational investigation and the conformational
analysis of dimers, anions, cations, and zwitterions of
{L}-phenylalanine",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "1",
pages = "44--59",
day = "5",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21942",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Sep 2011",
}
@Article{Ootani:2012:IMD,
author = "Yusuke Ootani and Tetsuya Taketsugu",
title = "Ab initio molecular dynamics approach to tunneling
splitting in polyatomic molecules",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "1",
pages = "60--65",
day = "5",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21943",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Sep 2011",
}
@Article{Wang:2012:HAR,
author = "Li Wang and Yanjie Li and Hongqing He and Jinglai
Zhang",
title = "Hydrogen abstraction reactions of {OH} radicals with
{CH$_3$CH$_2$CH$_2$Cl} and {CH$_3$CHClCH$_3$}: a
mechanistic and kinetic study",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "1",
pages = "66--75",
day = "5",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21944",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Sep 2011",
}
@Article{Gonnet:2012:PVL,
author = "Pedro Gonnet",
title = "Pairwise {Verlet} lists: {Combining} cell lists and
{Verlet} lists to improve memory locality and
parallelism",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "1",
pages = "76--81",
day = "5",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21945",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Sep 2011",
}
@Article{Li:2012:FPI,
author = "Hongping Li and Shuhui Lv and Yijia Bai and Yanjie Xia
and Xiaojuan Liu and Jian Meng",
title = "First-principle investigation of magnetic coupling
mechanism in hypothesized {A}-site-ordered perovskite
{YMn$_3$Sc$_4$O$_{12}$}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "1",
pages = "82--87",
day = "5",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21946",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Oct 2011",
}
@Article{Yan:2012:ESL,
author = "Yu Li Yan and Yuan Xu Wang",
title = "Electronic structure and low temperature
thermoelectric properties of {In$_{24}$M$_8$O$_{48}$ (M
= Ge$^{4+}$, Sn$^{4+}$, Ti$^{4+}$, and Zr$^{4+}$ )}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "1",
pages = "88--92",
day = "5",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21947",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Sep 2011",
}
@Article{Guo:2012:ICS,
author = "Xu-Geng Guo and Jing-Lai Zhang and Yuan Zhao",
title = "Ab initio characterization of size dependence of
electronic spectra for linear anionic carbon clusters
{C$_n^-$} ($ n = 4 $--$ 17 $ )",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "1",
pages = "93--102",
day = "5",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21948",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Oct 2011",
}
@Article{Wu:2012:TIR,
author = "Chi-Shiun Wu and Ming-Der Su",
title = "Theoretical investigations of the reactivities of
four-membered {N}-heterocyclic carbene analogues of the
group 13 elements",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "1",
pages = "103--111",
day = "5",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21949",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Oct 2011",
}
@Article{Orthaber:2012:OVS,
author = "Andreas Orthaber and Alexander F. Sax and Kevin A.
Francesconi",
title = "Oxygen versus sulfur: {Structure} and reactivity of
substituted arsine oxides and arsine sulfides",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "1",
pages = "112--117",
day = "5",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21950",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Sep 2011",
}
@Article{Shahrokh:2012:QMD,
author = "Kiumars Shahrokh and Anita Orendt and Garold S. Yost
and Thomas E. {Cheatham III}",
title = "Quantum mechanically derived {AMBER}-compatible heme
parameters for various states of the cytochrome {P450}
catalytic cycle",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "2",
pages = "119--133",
day = "15",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21922",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Oct 2011",
}
@Article{Helmich:2012:SRM,
author = "Benjamin Helmich and Marek Sierka",
title = "Similarity recognition of molecular structures by
optimal atomic matching and rotational superposition",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "2",
pages = "134--140",
day = "15",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21925",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Oct 2011",
}
@Article{Lucas:2012:MDS,
author = "Timothy R. Lucas and Brad A. Bauer and Joseph E. Davis
and Sandeep Patel",
title = "Molecular dynamics simulation of hydrated {DPPC}
monolayers using charge equilibration force fields",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "2",
pages = "141--152",
day = "15",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21927",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Oct 2011",
}
@Article{Du:2012:EFP,
author = "Qi-Shi Du and Si-Yu Long and Jian-Zong Meng and Ri-Bo
Huang",
title = "Empirical formulation and parameterization of
cation--$ \pi $ interactions for protein modeling",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "2",
pages = "153--162",
day = "15",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21951",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Oct 2011",
}
@Article{Tang:2012:TMG,
author = "Lingli Tang and Linwei Sai and Jijun Zhao and Ruifeng
Qiu",
title = "A topological method for global optimization of
clusters: {Application} to {(TiO$_2$ )$_n$} ($ n = 1
$--$6$ )",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "2",
pages = "163--169",
day = "15",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21953",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Oct 2011",
}
@Article{Wadnerkar:2012:VDP,
author = "Nitin Wadnerkar and Vijayanand Kalamse and Shyi-Long
Lee and Ajay Chaudhari",
title = "Verification of {DFT}-predicted hydrogen storage
capacity of {VC$_3$H$_3$} complex using molecular
dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "2",
pages = "170--174",
day = "15",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21955",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Oct 2011",
}
@Article{Chaiwongwattana:2012:DMS,
author = "Sermsiri Chaiwongwattana and Mayuree Phonyiem and
Viwat Vchirawongkwin and Supakit Prueksaaroon and
Kritsana Sagarik",
title = "Dynamics and mechanism of structural diffusion in
linear hydrogen bond",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "2",
pages = "175--188",
day = "15",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21957",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2011",
}
@Article{Yesselman:2012:MAT,
author = "Joseph D. Yesselman and Daniel J. Price and Jennifer
L. Knight and Charles L. {Brooks III}",
title = "{MATCH}: an atom-typing toolset for molecular
mechanics force fields",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "2",
pages = "189--202",
day = "15",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21963",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Nov 2011",
}
@Article{Zhang:2012:TSRa,
author = "Hui Zhang and Liu Yang and Jing-Yao Liu and Ze-Sheng
Li",
title = "Theoretical study on the reaction {CX$_3$ + SiH(CH$_3$
)$_3$ (X = H, F)}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "2",
pages = "203--210",
day = "15",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21964",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Nov 2011",
}
@Article{Ma:2012:TIR,
author = "Nana Ma and Chunguang Liu and Yongqing Qiu and Shiling
Sun and Zhongmin Su",
title = "Theoretical investigation on redox-switchable
second-order nonlinear optical responses of push--pull
{Cp*CoEt$_2$C$_2$B$_4$H$_3$}-expanded
(metallo)porphyrins",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "2",
pages = "211--219",
day = "15",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21966",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Nov 2011",
}
@Article{Gao:2012:MRN,
author = "Jie Ying Gao and Cheng Hua Zhang and Mei Ming Luo and
Chan Kyung Kim and Wei Chu and Ying Xue",
title = "Mechanism for the reaction of 2-naphthol with
{N}-methyl-{N}-phenyl-hydrazine suggested by the
density functional theory investigations",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "2",
pages = "220--230",
day = "15",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21967",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Nov 2011",
}
@Article{Wang:2012:EMA,
author = "Jia-Nan Wang and Hong-Liang Xu and Shi-Ling Sun and
Ting Gao and Hong-Zhi Li and Hui Li and Zhong-Min Su",
title = "An effective method for accurate prediction of the
first hyperpolarizability of alkalides",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "2",
pages = "231--236",
day = "15",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21969",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Nov 2011",
}
@Article{Ihlenfeldt:2012:LEC,
author = "Wolf-D. Ihlenfeldt",
title = "Letters to the editor: Comment on the paper
{``Indexing molecules with chemical graph identifiers'
by Elisabeth Gregori-Puigjan{\'e}, Rut Garriga-Sust,
and Jordi Mestres}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "2",
pages = "237--237",
day = "15",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21961",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Gregori-Puigjane:2011:IMC} and response
\cite{Gregori-Puigjane:2012:LER}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Nov 2011",
}
@Article{Gregori-Puigjane:2012:LER,
author = "Elisabet Gregori-Puigjan{\'e} and Rut Garriga-Sust and
Jordi Mestres",
title = "Letters to the Editor: Response to the comment by
{Wolf Ihlenfeldt} on the paper {``Indexing molecules
with chemical graph identifiers''}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "2",
pages = "238--238",
day = "15",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21960",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See
\cite{Gregori-Puigjane:2011:IMC,Ihlenfeldt:2012:LEC}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Nov 2011",
}
@Article{Fujimoto:2012:POE,
author = "Hirofumi Fujimoto and Mariko Higuchi and Manabu Koike
and Hirotaka Ode and Miroslav Pinak and Juraj Kotulic
Bunta and Toshiyuki Nemoto and Takashi Sakudoh and
Naoko Honda and Hideaki Maekawa and Kimiaki Saito and
Kozo Tsuchida",
title = "A possible overestimation of the effect of acetylation
on lysine residues in {KQ} mutant analysis",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "3",
pages = "239--246",
day = "30",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21956",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Nov 2011",
}
@Article{Ducere:2012:CCA,
author = "Jean-Marie Duc{\'e}r{\'e} and Anne Hemeryck and Alain
Est{\`e}ve and Mehdi Djafari Rouhani and Georges Landa
and Philippe M{\'e}nini and Cyril Tropis and Andr{\'e}
Maisonnat and Pierre Fau and Bruno Chaudret",
title = "A computational chemist approach to gas sensors:
{Modeling} the response of {SnO$_2$} to {CO}, {O$_2$},
and {H$_2$O Gases}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "3",
pages = "247--258",
day = "30",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21959",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Nov 2011",
}
@Article{Faraggi:2012:SXI,
author = "Eshel Faraggi and Tuo Zhang and Yuedong Yang and
Lukasz Kurgan and Yaoqi Zhou",
title = "{SPINE X}: {Improving} protein secondary structure
prediction by multistep learning coupled with
prediction of solvent accessible surface area and
backbone torsion angles",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "3",
pages = "259--267",
day = "30",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21968",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Nov 2011",
}
@Article{Lettieri:2012:AMM,
author = "Steven Lettieri and Daniel M. Zuckerman",
title = "Accelerating molecular {Monte Carlo} simulations using
distance and orientation-dependent energy tables:
{Tuning} from atomistic accuracy to smoothed
``coarse-grained'' models",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "3",
pages = "268--275",
day = "30",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21970",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Nov 2011",
}
@Article{Kadam:2012:NAM,
author = "Shantanu Kadam and Kumar Vanka",
title = "A new approximate method for the stochastic simulation
of chemical systems: the representative reaction
approach",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "3",
pages = "276--285",
day = "30",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21971",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Nov 2011",
}
@Article{Mori:2012:ALS,
author = "Takaharu Mori and Fumiko Ogushi and Yuji Sugita",
title = "Analysis of lipid surface area in protein--membrane
systems combining {Voronoi} tessellation and {Monte
Carlo} integration methods",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "3",
pages = "286--293",
day = "30",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21973",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Nov 2011",
}
@Article{deAngulo:2012:RCA,
author = "V. Ruiz de Angulo and J. Cort{\'e}s and J. M. Porta",
title = "{Rigid-CLL}: {Avoiding} constant-distance computations
in cell linked-lists algorithms",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "3",
pages = "294--300",
day = "30",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21974",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Nov 2011",
}
@Article{Li:2012:QMR,
author = "Xue Li and Zheng Fu and Kenneth M. {Merz Jr.}",
title = "{QM\slash MM} refinement and analysis of protein bound
retinoic acid",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "3",
pages = "301--310",
day = "30",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21978",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Nov 2011",
}
@Article{Liu:2012:SSH,
author = "Xiao-Jing Liu and Ian Hamilton and Robert P. Krawczyk
and Peter Schwerdtfeger",
title = "The stability of small helical gold nanorods: a
relativistic density functional study",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "3",
pages = "311--318",
day = "30",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21980",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Nov 2011",
}
@Article{Kalugina:2012:TIE,
author = "Yulia N. Kalugina and Victor N. Cherepanov and Mikhail
A. Buldakov and Natalia Zvereva-Lo{\"e}te and Vincent
Boudon",
title = "Theoretical investigation of the ethylene dimer:
{Interaction} energy and dipole moment",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "3",
pages = "319--330",
day = "30",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21981",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Nov 2011",
}
@Article{Lee:2012:SNU,
author = "Kyu Il Lee and Sunhwan Jo and Huan Rui and Bernhard
Egwolf and Beno{\^\i}t Roux and Richard W. Pastor and
Wonpil Im",
title = "Software News and Updates: {Web} interface for
{Brownian} dynamics simulation of ion transport and its
applications to beta-barrel pores",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "3",
pages = "331--339",
day = "30",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21952",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Nov 2011",
}
@Article{Kunz:2012:SNU,
author = "Anna-Pitschna E. Kunz and Jane R. Allison and Daan P.
Geerke and Bruno A. C. Horta and Philippe H.
H{\"u}nenberger and Sereina Riniker and Nathan Schmid
and Wilfred F. van Gunsteren",
title = "Software News and Updates: New functionalities in the
{GROMOS} biomolecular simulation software",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "3",
pages = "340--353",
day = "30",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21954",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Nov 2011",
}
@Article{Bondesson:2012:EBS,
author = "Laban Bondesson and Elias Rudberg and Yi Luo and
Pawe{\l} Sa{\l}ek",
title = "Erratum: {``Basis set dependence of solute--solvent
interaction energy of benzene in water: a HF\slash DFT
study''}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "3",
pages = "354--354",
day = "30",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21977",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Bondesson:2008:BSD}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Nov 2011",
remark = "Correction applied to author line in online article.",
}
@Article{Honigmann:2012:CCI,
author = "Michael Honigmann and Robert J. Buenker and
Heinz-Peter Liebermann",
title = "Complex configuration interaction calculations of the
cross section for the dissociative electron attachment
process {$ e^- $ + F$_2$ $ \rightarrow $ F $
\rightarrow $ F + F$^-$} using the complex basis
function method",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "4",
pages = "355--362",
day = "5",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21958",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Dec 2011",
}
@Article{Meier:2012:EVF,
author = "Katharina Meier and Walter Thiel and Wilfred F. van
Gunsteren",
title = "On the effect of a variation of the force field,
spatial boundary condition and size of the {QM} region
in {QM\slash MM MD} simulations",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "4",
pages = "363--378",
day = "5",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21962",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Dec 2011",
}
@Article{Liu:2012:DEI,
author = "Cui Liu and Dong-Xia Zhao and Zhong-Zhi Yang",
title = "Direct evaluation of individual hydrogen bond energy
in situ in intra- and intermolecular multiple hydrogen
bonds system",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "4",
pages = "379--390",
day = "5",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21975",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 2011",
}
@Article{Logsdail:2012:DON,
author = "Andrew J. Logsdail and Z. Y. Li and Roy L. Johnston",
title = "Development and optimization of a novel genetic
algorithm for identifying nanoclusters from scanning
transmission electron microscopy images",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "4",
pages = "391--400",
day = "5",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21976",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Nov 2011",
}
@Article{Yu:2012:IDC,
author = "Feng Yu",
title = "Ab initio direct classical trajectory investigation on
the {S$_N$2} reaction of {F$^-$} with {NH$_2$F}:
{Nonstatistical} central barrier recrossing dynamics",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "4",
pages = "401--405",
day = "5",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21979",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Nov 2011",
}
@Article{Lundberg:2012:UCB,
author = "Marcus Lundberg",
title = "Understanding cross-boundary events in {ONIOM QM:QM'}
calculations",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "4",
pages = "406--415",
day = "5",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21982",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Nov 2011",
}
@Article{Gutsev:2012:SPA,
author = "Gennady L. Gutsev and Charles A. Weatherford and Lewis
E. Johnson and Purusottam Jena",
title = "Structure and properties of the aluminum borates
{Al(BO$_2$ )$_n$} and {Al(BO$_2$ )$_n^-$}, ($ n = 1
$--$4$ )",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "4",
pages = "416--424",
day = "5",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21984",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Nov 2011",
}
@Article{Pan:2012:CSH,
author = "Sudip Pan and Santanab Giri and Pratim K. Chattaraj",
title = "A computational study on the hydrogen adsorption
capacity of various lithium-doped boron hydrides",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "4",
pages = "425--434",
day = "5",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21985",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Nov 2011",
}
@Article{Vardi-Kilshtain:2012:PIC,
author = "Alexandra Vardi-Kilshtain and Asaf Azuri and Dan
Thomas Major",
title = "Path-integral calculations of heavy atom kinetic
isotope effects in condensed phase reactions using
higher-order {Trotter} factorizations",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "4",
pages = "435--441",
day = "5",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21986",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Nov 2011",
}
@Article{Marques:2012:UBB,
author = "J. M. C. Marques and A. A. C. C. Pais and P. E.
Abreu",
title = "On the use of big-bang method to generate low-energy
structures of atomic clusters modeled with pair
potentials of different ranges",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "4",
pages = "442--452",
day = "5",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21987",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Dec 2011",
}
@Article{Zhu:2012:CEE,
author = "Fangqiang Zhu and Gerhard Hummer",
title = "Convergence and error estimation in free energy
calculations using the weighted histogram analysis
method",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "4",
pages = "453--465",
day = "5",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21989",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Nov 2011",
}
@Article{Tian:2012:MNO,
author = "Wei Quan Tian",
title = "Modeling nonlinear optics of nanosystems with
sum-over-states model",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "4",
pages = "466--470",
day = "5",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21992",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Dec 2011",
}
@Article{Berenger:2012:SNU,
author = "Francois Berenger and Rojan Shrestha and Yong Zhou and
David Simoncini and Kam Y. J. Zhang",
title = "Software News and Updates: {Durandal}: Fast exact
clustering of protein decoys",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "4",
pages = "471--474",
day = "5",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21988",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Nov 2011",
}
@Article{Rao:2012:TKL,
author = "Francesco Rao and Martin Spichty",
title = "Thermodynamics and kinetics of large-time-step
molecular dynamics",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "5",
pages = "475--483",
day = "15",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21990",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Dec 2011",
}
@Article{Li:2012:TCA,
author = "Bu-Tong Li and Lu-Lin Li and Hai-Shun Wu",
title = "Theoretical calculation about the valence and
{Rydberg} excited states of hydrogen cyanide",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "5",
pages = "484--489",
day = "15",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21991",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Nov 2011",
}
@Article{Sun:2012:IPM,
author = "Wenming Sun and Yuxiang Bu and Yixuan Wang",
title = "Interaction and protection mechanism between
{li@C$_{60}$} and nucleic acid bases {(NABs)}:
{Performance} of {PM6-DH2} on noncovalent interaction
of {NABs-Li@C60}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "5",
pages = "490--501",
day = "15",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22881",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 2011",
}
@Article{Avaltroni:2012:ICL,
author = "Fabrice Avaltroni and Clemence Corminboeuf",
title = "Identifying clusters as low-lying minima ---
efficiency of stochastic and genetic algorithms using
inexpensive electronic structure levels",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "5",
pages = "502--508",
day = "15",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22882",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Dec 2011",
}
@Article{Fernandez:2012:AER,
author = "Israel Fern{\'a}ndez and F. Matthias Bickelhaupt",
title = "{Alder-ene} reaction: {Aromaticity} and
activation-strain analysis",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "5",
pages = "509--516",
day = "15",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22877",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2011",
}
@Article{Zhang:2012:REFa,
author = "Shuming Zhang",
title = "A reliable and efficient first principles-based method
for predicting {pK$_a$} values. {III}. {Adding}
explicit water molecules: {Can} the theoretical slope
be reproduced and {pK$_a$} values predicted more
accurately?",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "5",
pages = "517--526",
day = "15",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22886",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Dec 2011",
}
@Article{Xue:2012:MMH,
author = "Weiwei Xue and Huanxiang Liu and Xiaojun Yao",
title = "Molecular mechanism of {HIV-1} integrase--{vDNA}
interactions and strand transfer inhibitor action: a
molecular modeling perspective",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "5",
pages = "527--536",
day = "15",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22887",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2011",
}
@Article{Dong:2012:BCE,
author = "Hua Dong and Bo-Zhen Chen and Ming-Bao Huang and
Roland Lindh",
title = "The {Bergman} cyclizations of the enediyne and its
{N}-substituted analogs using multiconfigurational
second-order perturbation theory",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "5",
pages = "537--549",
day = "15",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22889",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Dec 2011",
}
@Article{Chiba:2012:EPL,
author = "Shuntaro Chiba and Yuich Harano and Roland Roth and
Masahiro Kinoshita and Minoru Sakurai",
title = "Evaluation of protein-ligand binding free energy
focused on its entropic components",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "5",
pages = "550--560",
day = "15",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22891",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See erratum \cite{Chiba:2012:EEP}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Dec 2011",
}
@Article{Costanzi:2012:SSA,
author = "Stefano Costanzi and Santiago Vilar",
title = "{In Silico} screening for agonists and blockers of the
$ \beta_2 $ adrenergic receptor: Implications of
inactive and activated state structures",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "5",
pages = "561--572",
day = "15",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22893",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Dec 2011",
}
@Article{Geppert:2012:VSC,
author = "Tim Geppert and Felix Reisen and Max Pillong and
Volker H{\"a}hnke and Yusuf Tanrikulu and Christian P.
Koch and Anna Maria Perna and Tatiana Batista Perez and
Petra Schneider and Gisbert Schneider",
title = "Virtual screening for compounds that mimic
protein--protein interface epitopes",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "5",
pages = "573--579",
day = "15",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22894",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Dec 2011",
}
@Article{Lu:2012:SNU,
author = "Tian Lu and Feiwu Chen",
title = "Software News and Updates: {Multiwfn}: a
multifunctional wavefunction analyzer",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "5",
pages = "580--592",
day = "15",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22885",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Dec 2011",
}
@Article{Heringer:2012:EAE,
author = "D. Heringer and T. A. Niehaus and M. Wanko and Th.
Frauenheim",
title = "Erratum: {``Analytical excited state forces for the
time-dependent density-functional tight-binding
method'' [J. Comp. Chem. {\bf 28}, 2589]}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "5",
pages = "593--593",
day = "15",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22916",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Heringer:2007:AES}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Dec 2011",
}
@Article{Liang:2012:DFS,
author = "Jun-Xi Liang and Zhi-Yuan Geng and Yong-Cheng Wang",
title = "Density functional study of {S$_N$2} substitution
reactions for {CH$_3$Cl + CX$^1$X$^{2 \bullet -}$
(X$^1$ X$^2$ = HH, HF, HCl, HBr, HI, FF, ClCl, BrBr,
and II)}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "6",
pages = "595--606",
day = "5",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21972",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jan 2012",
}
@Article{Barbault:2012:IPB,
author = "Florent Barbault and Fran{\c{c}}ois Maurel",
title = "Is inhibition process better described with
{MD(QM\slash MM)} simulations? {The} case of urokinase
type plasminogen activator inhibitors",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "6",
pages = "607--616",
day = "5",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21983",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jan 2012",
}
@Article{Deshmukh:2012:TSE,
author = "Milind M. Deshmukh and Shigeyoshi Sakaki",
title = "Two-step evaluation of binding energy and potential
energy surface of {van der Waals} complexes",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "6",
pages = "617--628",
day = "5",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21993",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jan 2012",
}
@Article{Neogi:2012:SSW,
author = "Soumya Ganguly Neogi and Pinaki Chaudhury",
title = "Structure and spectroscopy of water-fluoride
microclusters: a combined genetic algorithm and
{DFT}-based study",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "6",
pages = "629--639",
day = "5",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21994",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Dec 2011",
}
@Article{Hansen:2012:AED,
author = "Niels Hansen and Jo{\v{z}}ica Dolenc and Matthias
Knecht and Sereina Riniker and Wilfred F. van
Gunsteren",
title = "Assessment of enveloping distribution sampling to
calculate relative free enthalpies of binding for eight
netropsin--{DNA} duplex complexes in aqueous solution",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "6",
pages = "640--651",
day = "5",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22879",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2012",
}
@Article{Kaukonen:2012:LJP,
author = "M. Kaukonen and A. Gulans and P. Havu and E.
Kauppinen",
title = "{Lennard-Jones} parameters for small diameter carbon
nanotubes and water for molecular mechanics simulations
from {van der Waals} density functional calculations",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "6",
pages = "652--658",
day = "5",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22884",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2012",
}
@Article{Gao:2012:AFE,
author = "Cen Gao and J. Martin Herold and Dmitri Kireev",
title = "Assessment of free energy predictors for ligand
binding to a methyllysine histone code reader",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "6",
pages = "659--665",
day = "5",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22888",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Dec 2011",
}
@Article{Li:2012:TIT,
author = "Jinliang Li and Zhenzhen Zhao and Cui Yu and Hongbo
Wang and Jianwei Zhao",
title = "Theoretical investigation on the transportation
behavior of molecular wires with redox reaction",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "6",
pages = "666--672",
day = "5",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22895",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jan 2012",
}
@Article{Laref:2012:ESX,
author = "A. Laref and S. Laref and S. Bin-Omran",
title = "Electronic structure, {X}-ray absorption, and optical
spectroscopy of {LaCoO$_3$} in the ground-state and
excited-states",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "6",
pages = "673--684",
day = "5",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22896",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Dec 2011",
}
@Article{Zhang:2012:TSRb,
author = "Hui Zhang and Yang Liu and Jing-Yao Liu and Ze-Sheng
Li",
title = "Theoretical study and rate constants calculation for
the reactions {X + CF$_3$CH$_2$OCF$_3$ (X = F, Cl,
Br)}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "6",
pages = "685--690",
day = "5",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22897",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Dec 2011",
}
@Article{Rezac:2012:EPP,
author = "Jan {\v{R}}ez{\'a}{\v{c}} and Kevin E. Riley and Pavel
Hobza",
title = "Evaluation of the performance of post-{Hartree--Fock}
methods in terms of intermolecular distance in
noncovalent complexes",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "6",
pages = "691--694",
day = "5",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22899",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Dec 2011",
}
@Article{Tonigold:2012:DIW,
author = "Katrin Tonigold and Axel Gro{\ss}",
title = "Dispersive interactions in water bilayers at metallic
surfaces: a comparison of the {PBE} and {RPBE}
functional including semiempirical dispersion
corrections",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "6",
pages = "695--701",
day = "5",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22900",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2012",
}
@Article{Randic:2012:VES,
author = "M. Randi{\'c}",
title = "{Very Efficient Search for Protein Alignment} ---
{VESPA}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "6",
pages = "702--707",
day = "5",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22903",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Dec 2011",
}
@Article{Rampino:2012:SNU,
author = "Sergio Rampino and Noelia Faginas Lago and Antonio
Lagan{\`a} and Fermin Huarte-Larra{\~n}aga",
title = "Software News and Updates: An extension of the grid
empowered molecular simulator to quantum reactive
scattering",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "6",
pages = "708--714",
day = "5",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22878",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Dec 2011",
}
@Article{Zhang:2012:RMC,
author = "Wenjing Zhang and Yanyan Zhu and Donghui Wei and
Mingsheng Tang",
title = "Reviews: Mechanisms of the cascade synthesis of
substituted 4-amino-1,2,4-triazol-3-one from huisgen
zwitterion and aldehyde hydrazone: a {DFT} study",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "7",
pages = "715--722",
day = "15",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22906",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jan 2012",
}
@Article{Lasinski:2012:RPI,
author = "Michael E. Lasinski and Nichols A. Romero and Shawn T.
Brown and Jean-Philippe Blaudeau",
title = "Recent performance improvements to the {DFT} and
{TDDFT} in {GAMESS}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "7",
pages = "723--731",
day = "15",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22890",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jan 2012",
}
@Article{Beheshti:2012:HTO,
author = "Abolghasem Beheshti and Siavash Riahi and Mohammad
Reza Ganjali and Parviz Norouzi",
title = "Highlighting and trying to overcome a serious drawback
with {QSPR} studies; data collection in different
experimental conditions (mixed-{QSPR})",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "7",
pages = "732--747",
day = "15",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22892",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jan 2012",
}
@Article{Andres:2012:NRC,
author = "J. Andr{\'e}s and S. Berski and L. R. Domingo and P.
Gonz{\'a}lez-Navarrete",
title = "Nature of the ring-closure process along the
rearrangement of octa-1,3,5,7-tetraene to
cycloocta-1,3,5-triene from the perspective of the
electron localization function and catastrophe theory",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "7",
pages = "748--756",
day = "15",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22898",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Dec 2011",
}
@Article{Hess:2012:FPK,
author = "Franziska Hess and Attila Farkas and Ari P. Seitsonen
and Herbert Over",
title = "``First-Principles'' kinetic {Monte Carlo} simulations
revisited: {CO} oxidation over {RuO$_2$}(110)",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "7",
pages = "757--766",
day = "15",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22902",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jan 2012",
}
@Article{Sladek:2012:ICS,
author = "Vladim{\'\i}r Sl{\'a}dek and Vladim{\'\i}r Luke{\v{s}}
and Michal Il{\v{c}}in and Stanislav Biskupi{\v{c}}",
title = "Ab initio calculation of structure and transport
properties of {He\ldots{}X (X = Zn, Cd, Hg) van der
Waals} complexes",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "7",
pages = "767--778",
day = "15",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22904",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jan 2012",
}
@Article{Bosson:2012:IQC,
author = "M{\"a}el Bosson and Caroline Richard and Antoine Plet
and Sergei Grudinin and Stephane Redon",
title = "Interactive quantum chemistry: a divide-and-conquer
{ASED-MO} method",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "7",
pages = "779--790",
day = "15",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22905",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2012",
}
@Article{Koppole:2012:DRP,
author = "Sampath Koppole and Michael Schaefer",
title = "A discriminative {Ramachandran} potential of mean
force aimed at minimizing secondary structure bias",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "7",
pages = "791--799",
day = "15",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22908",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jan 2012",
}
@Article{Tai:2012:EST,
author = "Truong Ba Tai and Minh Tho Nguyen",
title = "Electronic structure and thermochemical properties of
silicon-doped lithium clusters {Li$_n$Si$^{0 \slash
+}$, $ n = 1 $--$8$}: New insights on their stability",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "7",
pages = "800--809",
day = "15",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22911",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jan 2012",
}
@Article{Plessow:2012:SNU,
author = "Philipp Plessow and Florian Weigend",
title = "Software News and Updates: Seminumerical calculation
of the {Hartree--Fock} exchange matrix: {Application}
to two-component procedures and efficient evaluation of
local hybrid density functionals",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "7",
pages = "810--816",
day = "15",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22901",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2012",
}
@Article{Gu:2012:SEP,
author = "Jiande Gu and Jing Wang and Yaoming Xie and Jerzy
Leszczynski and Henry F. {Schaefer III}",
title = "Structural and electronic property responses to the
arsenic\slash phosphorus exchange in {GC}-related {DNA}
of the {$B$}-form",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "8",
pages = "817--821",
day = "30",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22880",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2012",
}
@Article{Erba:2012:EEM,
author = "Alessandro Erba and Cesare Pisani",
title = "Evaluation of the electron momentum density of
crystalline systems from ab initio linear combination
of atomic orbitals calculations",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "8",
pages = "822--831",
day = "30",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22907",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jan 2012",
}
@Article{Vorobjev:2012:PMF,
author = "Yury N. Vorobjev",
title = "Potential of mean force of water--proton bath and
molecular dynamic simulation of proteins at constant
{pH}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "8",
pages = "832--842",
day = "30",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22909",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jan 2012",
}
@Article{Chakraborty:2012:VNL,
author = "Debashree Chakraborty and Amalendu Chandra",
title = "Voids and necks in liquid ammonia and their roles in
diffusion of ions of varying size",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "8",
pages = "843--852",
day = "30",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22910",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jan 2012",
}
@Article{Mooney:2012:MIG,
author = "Barbara Logan Mooney and L. Ren{\'e} Corrales and
Aurora E. Clark",
title = "{MoleculaRnetworks}: an integrated graph theoretic and
data mining tool to explore solvent organization in
molecular simulation",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "8",
pages = "853--860",
day = "30",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22917",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jan 2012",
}
@Article{Zhou:2012:CMF,
author = "Cai-Hua Zhou and Xiang Zhao",
title = "Chemically modified fullerene derivatives as
photosensitizers in photodynamic therapy: a
first-principles study",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "8",
pages = "861--867",
day = "30",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22922",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jan 2012",
}
@Article{Zhao:2012:SNU,
author = "Ying Zhao and Antonio {De Nicola} and Toshihiro
Kawakatsu and Giuseppe Milano",
title = "Software News and Updates: Hybrid particle-field
molecular dynamics simulations: {Parallelization} and
benchmarks",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "8",
pages = "868--880",
day = "30",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22883",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jan 2012",
}
@Article{Hellweg:2012:SNU,
author = "Arnim Hellweg and Michael Diedenhofen and Uwe Huniar",
title = "Software News and Updates: {{\tt thermocalc}} --- a
poor man's approach to computational thermochemistry",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "8",
pages = "881--886",
day = "30",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22918",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jan 2012",
}
@Article{Ullmann:2012:SNU,
author = "R. Thomas Ullmann and G. Matthias Ullmann",
title = "Software News and Updates: {GMCT}: a {Monte Carlo}
simulation package for macromolecular receptors",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "8",
pages = "887--900",
day = "30",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22919",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jan 2012",
}
@Article{Ribeiro:2012:SNU,
author = "Andr{\'e} A. S. T. Ribeiro and Ricardo B. de
Alencastro",
title = "Software News and Updates: Mixed {Monte Carlo}\slash
molecular dynamics simulations in explicit solvent",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "8",
pages = "901--905",
day = "30",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22925",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jan 2012",
}
@Article{Balabin:2012:SNU,
author = "Ilya A. Balabin and Xiangqian Hu and David N.
Beratan",
title = "Software News and Updates: Exploring biological
electron transfer pathway dynamics with the {Pathways
Plugin} for {VMD}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "8",
pages = "906--910",
day = "30",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22927",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2012",
}
@Article{vanLenthe:2012:LEE,
author = "J. H. van Lenthe and H. B. Broer-Braam and Z. Rashid",
title = "Letters to the Editor: On the efficiency of {VBSCF}
algorithms, a comment on {``An efficient algorithm for
energy gradients and orbital optimization in valence
bond theory''}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "8",
pages = "911--913",
day = "30",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22924",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Song:2009:EAE}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jan 2012",
}
@Article{Wu:2012:LER,
author = "Wei Wu and Yirong Mo",
title = "Letters to the Editor: Reply to comment on the paper
{``An Efficient Algorithm for Energy Gradients and
Orbital Optimization in Valence Bond Theory''}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "8",
pages = "914--915",
day = "30",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22923",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2012",
}
@Article{Solomentsev:2012:EEE,
author = "Gleb Y. Solomentsev and Niall J. English and Damian A.
Mooney",
title = "Effects of external electromagnetic fields on the
conformational sampling of a short alanine peptide",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "9",
pages = "917--923",
day = "5",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22912",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Feb 2012",
}
@Article{Ishida:2012:FTG,
author = "Kazuhiro Ishida",
title = "{Fourier} transform general formula for systematic
potentials",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "9",
pages = "924--936",
day = "5",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22913",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2012",
}
@Article{Bezkorovaynaya:2012:MSS,
author = "Olga Bezkorovaynaya and Alexander Lukyanov and Kurt
Kremer and Christine Peter",
title = "Multiscale simulation of small peptides: {Consistent}
conformational sampling in atomistic and coarse-grained
models",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "9",
pages = "937--949",
day = "5",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22915",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2012",
}
@Article{Tan:2012:CSP,
author = "Jeffrey S. Tan and Stephan X. M. Boerrigter and
Raymond P. Scaringe and Kenneth R. Morris",
title = "Core-shell potential-derived point charges",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "9",
pages = "950--957",
day = "5",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22920",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Feb 2012",
}
@Article{Moura:2012:QMM,
author = "Gustavo L. C. Moura and Alfredo M. Simas",
title = "Quantum molecular mechanics --- a noniterative
procedure for the fast ab initio calculation of closed
shell systems",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "9",
pages = "958--969",
day = "5",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22921",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Feb 2012",
}
@Article{Palma:2012:CBA,
author = "P. Nuno Palma and Maria Jo{\~a}o Bonif{\'a}cio and Ana
Isabel Loureiro and Patr{\'\i}cio Soares-da-Silva",
title = "Computation of the binding affinities of
catechol-{O}-methyltransferase inhibitors:
Multisubstate relative free energy calculations",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "9",
pages = "970--986",
day = "5",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22926",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jan 2012",
}
@Article{Lingam:2012:DFS,
author = "Ch. Bheema Lingam and K. Ramesh Babu and Surya P.
Tewari and G. Vaitheeswaran",
title = "Density functional study of electronic,bonding, and
vibrational properties of {Ca(NH$_2$BH$_3$ )$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "9",
pages = "987--997",
day = "5",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22929",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Feb 2012",
}
@Article{Wang:2012:LPD,
author = "Shi-Bao Wang and Arvin Huang-Te Li and Sheng D. Chao",
title = "Liquid properties of dimethyl ether from molecular
dynamics simulations using ab initio force fields",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "9",
pages = "998--1003",
day = "5",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22930",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jan 2012",
}
@Article{Kopitz:2012:ISR,
author = "Hannes Kopitz and Daniel A. Cashman and Stefania
Pfeiffer-Marek and Holger Gohlke",
title = "Influence of the solvent representation on vibrational
entropy calculations: Generalized {Born} versus
distance-dependent dielectric model",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "9",
pages = "1004--1013",
day = "5",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22933",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2012",
}
@Article{Cantatore:2012:SMP,
author = "Valentina Cantatore and Giovanni Granucci and Maurizio
Persico",
title = "Stochastic model for photoinduced anisotropy",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "10",
pages = "1015--1022",
day = "15",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22931",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Feb 2012",
}
@Article{Turcheniuk:2012:PVI,
author = "K. V. Turcheniuk and A. B. Rozhenko",
title = "$ (\sigma^3, \lambda^5) $-phosphoranes versus $
(\sigma^3, \lambda^3) $-thiaphosphiranes: Quantum
chemical investigation of products of phosphaalkene
sulfurization",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "10",
pages = "1023--1028",
day = "15",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22932",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Feb 2012",
}
@Article{Ricci:2012:DFT,
author = "Antonio Ricci and Andrea Brancale",
title = "Density functional theory calculation of cyclic
carboxylic phosphorus mixed anhydrides as possible
intermediates in biochemical reactions: {Implications}
for the {Pro-Tide} approach",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "10",
pages = "1029--1037",
day = "15",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22934",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Feb 2012",
}
@Article{Cao:2012:TIP,
author = "Qi Cao and Jing Wang and Zhao-Shuo Tian and Zai-Feng
Xie and Fu-Quan Bai",
title = "Theoretical investigation on the photophysical
properties of {N}-heterocyclic carbene iridium ({III})
complexes (fpmb)$_x$ {Ir(bptz)$_{3 - x}$} ($ x = 1
$--$2$ )",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "10",
pages = "1038--1046",
day = "15",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22935",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Feb 2012",
}
@Article{Baskaran:2012:FCP,
author = "Sambath Baskaran and Masilamani Tamizmani and
Thanigachalam Mahalakshmi and Chinnappan Sivasankar",
title = "A {[Fe(CB$_6$ )]} platform for binding of small
molecules: {Insights} from {DFT} calculations",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "10",
pages = "1047--1054",
day = "15",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22936",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Feb 2012",
}
@Article{Cacelli:2012:AAP,
author = "Ivo Cacelli and Antonella Cimoli and Paolo Roberto
Livotto and Giacomo Prampolini",
title = "An automated approach for the parameterization of
accurate intermolecular force-fields: {Pyridine} as a
case study",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "10",
pages = "1055--1067",
day = "15",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22937",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Feb 2012",
}
@Article{Koukaras:2012:SSE,
author = "Emmanuel N. Koukaras and Aristides D. Zdetsis and
Panaghiotis Karamanis and Claude Pouchan and Aggelos
Avramopoulos and Manthos G. Papadopoulos",
title = "Structural and static electric response properties of
highly symmetric lithiated silicon cages: {Theoretical}
predictions",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "10",
pages = "1068--1079",
day = "15",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22938",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Feb 2012",
}
@Article{Dracinsky:2012:VAC,
author = "Martin Dra{\v{c}}{\'\i}nsk{\'y} and Petr Bou{\v{r}}",
title = "Vibrational averaging of the chemical shift in
crystalline $ \alpha $-glycine",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "10",
pages = "1080--1089",
day = "15",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22940",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Feb 2012",
}
@Article{Quartarolo:2012:TIB,
author = "Angelo Domenico Quartarolo and Sandro Giuseppe Chiodo
and Nino Russo",
title = "A {TDDFT} investigation of bay substituted
perylenediimides: {Absorption} and intersystem
crossing",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "11",
pages = "1091--1100",
day = "30",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22914",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Feb 2012",
}
@Article{Zhang:2012:DFT,
author = "Riguang Zhang and Luzhi Song and Baojun Wang and Zhong
Li",
title = "A density functional theory investigation on the
mechanism and kinetics of dimethyl carbonate formation
on {Cu$_2$O} catalyst",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "11",
pages = "1101--1110",
day = "30",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22939",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Feb 2012",
}
@Article{Randic:2012:CCC,
author = "Milan Randi{\'c} and Damir Vuki{\v{c}}evi{\'c} and
Alexandru T. Balaban and Marjan Vra{\v{c}}ko and Dejan
Plav{\v{s}}i{\'c}",
title = "Conjugated circuits currents in hexabenzocoronene and
its derivatives formed by joining proximal carbons",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "11",
pages = "1111--1122",
day = "30",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22941",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Feb 2012",
}
@Article{Evarestov:2012:FPC,
author = "Robert A. Evarestov and Andrei V. Bandura",
title = "First-principles calculations on the four phases of
{BaTiO$_3$}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "11",
pages = "1123--1130",
day = "30",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22942",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Feb 2012",
}
@Article{Chandra:2012:TII,
author = "Asit K. Chandra and Th{\'e}r{\`e}se Zeegers-Huyskens",
title = "A theoretical investigation of the interaction between
substituted carbonyl derivatives and water: {Open} or
cyclic complexes?",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "11",
pages = "1131--1141",
day = "30",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22943",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Feb 2012",
}
@Article{Click:2012:IEP,
author = "Timothy H. Click and Sergei Y. Ponomarev and George A.
Kaminski",
title = "Importance of electrostatic polarizability in
calculating cysteine acidity constants and {copper(I)}
binding energy of {{\em Bacillus subtilis\/}} {CopZ}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "11",
pages = "1142--1151",
day = "30",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22944",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Feb 2012",
}
@Article{Boschitsch:2012:FNS,
author = "Alexander H. Boschitsch and Pavel V. Danilov",
title = "Formulation of a new and simple nonuniform
size-modified {Poisson--Boltzmann} description",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "11",
pages = "1152--1164",
day = "30",
month = apr,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22946",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Feb 2012",
}
@Article{Saha:2012:CSS,
author = "Supriya Saha and Sougata Pal and Pranab Sarkar and A.
L. Rosa and Th. Frauenheim",
title = "A complete set of self-consistent charge
density-functional tight-binding parametrization of
zinc chalcogenides {(ZnX; X = O, S, Se, and Te)}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "12",
pages = "1165--1178",
day = "5",
month = may,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22945",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2012",
}
@Article{Mikulskis:2012:SAL,
author = "Paulius Mikulskis and Samuel Genheden and Karin
Wichmann and Ulf Ryde",
title = "A semiempirical approach to ligand-binding affinities:
{Dependence} on the {Hamiltonian} and corrections",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "12",
pages = "1179--1189",
day = "5",
month = may,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22949",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Mar 2012",
}
@Article{Laflamme:2012:SIS,
author = "Patrick Laflamme and Alexandre Beaudoin and Thomas
Chapaton and Claude Spino and Armand Soldera",
title = "Simulated infrared spectra of triflic acid during
proton dissociation",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "12",
pages = "1190--1196",
day = "5",
month = may,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22950",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Mar 2012",
}
@Article{Rokob:2012:CCM,
author = "Tibor Andr{\'a}s Rokob and Lubom{\'\i}r
Rul{\'\i}{\v{s}}ek",
title = "Curvature correction for microiterative optimizations
with {QM\slash MM} electronic embedding",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "12",
pages = "1197--1206",
day = "5",
month = may,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22951",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Feb 2012",
}
@Article{Pool:2012:SNU,
author = "Ren{\'e} Pool and Jaap Heringa and Martin Hoefling and
Roland Schulz and Jeremy C. Smith and K. Anton
Feenstra",
title = "Software News and Updates: Enabling grand-canonical
{Monte Carlo}: {Extending} the flexibility of {GROMACS}
through the {GromPy} {Python} interface module",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "12",
pages = "1207--1214",
day = "5",
month = may,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22947",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Feb 2012",
}
@Article{Wagener:2012:SNU,
author = "Markus Wagener and Jacob de Vlieg and Sander B.
Nabuurs",
title = "Software News and Updates: Flexible protein-ligand
docking using the {Fleksy} protocol",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "12",
pages = "1215--1217",
day = "5",
month = may,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22948",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Feb 2012",
}
@Article{Toropova:2012:SNU,
author = "A. P. Toropova and A. A. Toropov and A. Lombardo and
A. Roncaglioni and E. Benfenati and G. Gini",
title = "Software News and Updates: Coral: {QSAR} models for
acute toxicity in fathead minnow ({{\em Pimephales
promelas\/}})",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "12",
pages = "1218--1223",
day = "5",
month = may,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22953",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Feb 2012",
}
@Article{Lu:2012:MAD,
author = "You Lu and Zhenggang Lan and Walter Thiel",
title = "Monomeric adenine decay dynamics influenced by the
{DNA} environment",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "13",
pages = "1225--1235",
day = "15",
month = may,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22952",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Mar 2012",
}
@Article{Gonzalez:2012:SRI,
author = "Marta Gonz{\'a}lez and Roi {\'A}lvarez Rodr{\'\i}guez
and Maria Magdalena Cid and Carlos Silva L{\'o}pez",
title = "A stepwise retro-imino-ene as a key step in the
mechanism of allene formation via the {Crabb{\'e}}
acetylene homologation",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "13",
pages = "1236--1239",
day = "15",
month = may,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22954",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Mar 2012",
}
@Article{Otero:2012:CRF,
author = "Nicol{\'a}s Otero and Marcos Mandado",
title = "Chemical reactivity in the framework of pair density
functional theories",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "13",
pages = "1240--1251",
day = "15",
month = may,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22955",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2012",
}
@Article{Kim:2012:BDV,
author = "Deok-Soo Kim and Joonghyun Ryu and Hayong Shin and
Youngsong Cho",
title = "Beta-decomposition for the volume and area of the
union of three-dimensional balls and their offsets",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "13",
pages = "1252--1273",
day = "15",
month = may,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22956",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Mar 2012",
}
@Article{Lin:2012:TDV,
author = "Jyh Shing Lin and Shao-Yu Lu and Po-Jung Tseng and
Wen-Chi Chou",
title = "Temperature dependence of vibrational modes of
{CH$_3$CC$_{(ads)}$} and {I$_{(ads)}$} coadsorbed on
{Ag(111)}: ab initio molecular dynamics approach",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "13",
pages = "1274--1283",
day = "15",
month = may,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22958",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Mar 2012",
}
@Article{Mahapatra:2012:DPS,
author = "Uttam Sinha Mahapatra and Sudip Chattopadhyay",
title = "Diagnosis of the performance of the state-specific
multireference coupled-cluster method with different
truncation schemes",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "14",
pages = "1285--1303",
day = "30",
month = may,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22960",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Mar 2012",
}
@Article{Deglmann:2012:TCR,
author = "Peter Deglmann and Stephan Schenk",
title = "Thermodynamics of chemical reactions with {COSMO-RS}:
the extreme case of charge separation or
recombination",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "14",
pages = "1304--1320",
day = "30",
month = may,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22961",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2012",
}
@Article{Zeng:2012:AII,
author = "Yanli Zeng and Min Zhu and Xiaoyan Li and Shijun Zheng
and Lingpeng Meng",
title = "Assessment of intermolecular interactions at three
sites of the arylalkyne in phenylacetylene-containing
lithium-bonded complexes: ab initio and {QTAIM}
studies",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "14",
pages = "1321--1327",
day = "30",
month = may,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22962",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2012",
}
@Article{Shi:2012:USA,
author = "Guosheng Shi and Yihong Ding and Haiping Fang",
title = "Unexpectedly strong anion--$ \pi $ interactions on the
graphene flakes",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "14",
pages = "1328--1337",
day = "30",
month = may,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22964",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2012",
}
@Article{Gomes:2012:SNU,
author = "Thiago C. F. Gomes and Munir S. Skaf",
title = "Software News and Updates: {Cellulose-Builder}: a
toolkit for building crystalline structures of
cellulose",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "14",
pages = "1338--1346",
day = "30",
month = may,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22959",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Mar 2012",
}
@Article{Yu:2012:AIM,
author = "Feng Yu",
title = "Assessment of ab initio {MP2} and density functionals
for characterizing the potential energy profiles of the
{S$_N$2} reactions at {N} center",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "15",
pages = "1347--1352",
day = "5",
month = jun,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22963",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2012",
}
@Article{Tang:2012:DDB,
author = "Shanshan Tang and Jingping Zhang",
title = "Design of donors with broad absorption regions and
suitable frontier molecular orbitals to match typical
acceptors via substitution on oligo(thienylenevinylene)
toward solar cells",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "15",
pages = "1353--1363",
day = "5",
month = jun,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22966",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Apr 2012",
}
@Article{Kashmirian:2012:MDE,
author = "Jennifer M. Kashmirian and Alfred Uhlherr and Alan
Dorin and David G. Green",
title = "Molecular dynamics extended for fluctuating networks:
{Application} to water",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "15",
pages = "1364--1373",
day = "5",
month = jun,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22967",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Mar 2012",
}
@Article{Mei:2012:EPC,
author = "Ye Mei and Yong L. Li and Juan Zeng and John Z. H.
Zhang",
title = "Electrostatic polarization is critical for the strong
binding in streptavidin-biotin system",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "15",
pages = "1374--1382",
day = "5",
month = jun,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22970",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Mar 2012",
}
@Article{Huggins:2012:BTA,
author = "David J. Huggins",
title = "Benchmarking the thermodynamic analysis of water
molecules around a model beta sheet",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "15",
pages = "1383--1392",
day = "5",
month = jun,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22971",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Mar 2012",
}
@Article{Sherman:2012:SNU,
author = "William B. Sherman",
title = "Software News and Updates: {HolT Hunter}: {Software}
for identifying and characterizing low-strain {DNA}
{Holliday} triangles",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "15",
pages = "1393--1405",
day = "5",
month = jun,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22975",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Apr 2012",
}
@Article{Zapata-Rivera:2012:RML,
author = "Jhon Zapata-Rivera and Rosa Caballol and Carmen J.
Calzado",
title = "The role of macrocyclic ligands in the peroxo\slash
superoxo nature of {Ni--O$_2$} biomimetic complexes",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "16",
pages = "1407--1415",
day = "15",
month = jun,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22965",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Apr 2012",
}
@Article{Ji:2012:EIP,
author = "Chang G. Ji and John Z. H. Zhang",
title = "Effect of interprotein polarization on
protein--protein binding energy",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "16",
pages = "1416--1420",
day = "15",
month = jun,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22969",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Apr 2012",
}
@Article{Wu:2012:DCD,
author = "Anan Wu and Xin Xu",
title = "{DCMB} that combines divide-and-conquer and
mixed-basis set methods for accurate geometry
optimizations, total energies, and vibrational
frequencies of large molecules",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "16",
pages = "1421--1432",
day = "15",
month = jun,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22973",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Apr 2012",
}
@Article{Lv:2012:IMT,
author = "Shuhui Lv and Xiaojuan Liu and Hongping Li and Lin Han
and Zhongchang Wang and Jian Meng",
title = "Insulator--metal transition driven by pressure and
{B}-site disorder in double perovskite
{La$_2$CoMnO$_6$}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "16",
pages = "1433--1439",
day = "15",
month = jun,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22976",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Apr 2012",
}
@Article{Illingworth:2012:SSS,
author = "Christopher J. R. Illingworth and Sree V. Chintipalli
and Stefano A. Serapian and Andrew D. Miller and Vaclav
Veverka and Mark D. Carr and Christopher A. Reynolds",
title = "The statistical significance of selected
sense--antisense peptide interactions",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "16",
pages = "1440--1447",
day = "15",
month = jun,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22977",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See erratum \cite{Illingworth:2013:ESS}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Apr 2012",
}
@Article{Tang:2012:CFF,
author = "Hao Tang and Zhuo Li and Yu-Hong Yang and Ying Zhao
and Su-Qin Wan and Hui-Ling Liu and Xu-Ri Huang",
title = "Comparison of the {FeO$^{2+}$} and {FeS$^{2+}$}
complexes in the cyanide and isocyanide ligand
environment for methane hydroxylation",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "16",
pages = "1448--1457",
day = "15",
month = jun,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22978",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Apr 2012",
}
@Article{Biswas:2012:SMS,
author = "Pradip K. Biswas and Nadeem A. Vellore and Jeremy A.
Yancey and Tugba G. Kucukkal and Galen Collier and
Bernard R. Brooks and Steven J. Stuart and Robert A.
Latour",
title = "Simulation of multiphase systems utilizing independent
force fields to control intraphase and interphase
behavior",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "16",
pages = "1458--1466",
day = "15",
month = jun,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22979",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Apr 2012",
}
@Article{Steiner:2012:CRF,
author = "Denise Steiner and Chris Oostenbrink and Wilfred F.
van Gunsteren",
title = "Calculation of the relative free energy of oxidation
of azurin at {pH 5} and {pH 9}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "17",
pages = "1467--1477",
day = "30",
month = jun,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22972",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Apr 2012",
}
@Article{Gusarov:2012:ETS,
author = "Sergey Gusarov and Bhalchandra S. Pujari and Andriy
Kovalenko",
title = "Efficient treatment of solvation shells in {$3$D}
molecular theory of solvation",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "17",
pages = "1478--1494",
day = "30",
month = jun,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22974",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2012",
}
@Article{Sax:2012:LMO,
author = "Alexander F. Sax",
title = "Localization of molecular orbitals on fragments",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "17",
pages = "1495--1510",
day = "30",
month = jun,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22980",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2012",
}
@Article{Denis:2012:IBA,
author = "Pablo A. Denis",
title = "Interaction between alkyl radicals and single wall
carbon nanotubes",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "17",
pages = "1511--1516",
day = "30",
month = jun,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22981",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2012",
}
@Article{Jungsuttiwong:2012:ECS,
author = "Siriporn Jungsuttiwong and Thanisorn Yakhanthip and
Yaowarat Surakhot and Janeeya Khunchalee and Taweesak
Sudyoadsuk and Vinich Promarak and Nawee Kungwan and
Supawadee Namuangruk",
title = "The effect of conjugated spacer on novel carbazole
derivatives for dye-sensitized solar cells: Density
functional theory\slash time-dependent density
functional theory study",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "17",
pages = "1517--1523",
day = "30",
month = jun,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22983",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2012",
}
@Article{Anonymous:2012:RPP,
author = "Anonymous",
title = "Retracted: {``Prediction of posttranslational
modification sites from sequences with kernel methods''
by Xiaobo Wang, Yongcui Wang, Yingjie Tian, Xiaojian
Shao, Ling-Yun Wu, and Naiyang Deng, published online
on 21 April 2010}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "17",
pages = "1524--1524",
day = "30",
month = jun,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21526",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Apr 2010",
remark = "From the abstract: ``The retraction has been agreed
because a computational error produced results that led
the authors to overstate the level of performance of
their computing model.''",
}
@Article{Gfeller:2012:EMM,
author = "David Gfeller and Olivier Michielin and Vincent
Zoete",
title = "Expanding molecular modeling and design tools to
non-natural sidechains",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "18",
pages = "1525--1535",
day = "5",
month = jul,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22982",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Apr 2012",
}
@Article{Sindhikara:2012:PAP,
author = "Daniel J. Sindhikara and Norio Yoshida and Fumio
Hirata",
title = "{Placevent}: an algorithm for prediction of explicit
solvent atom distribution --- application to {HIV-1}
protease and {F-ATP} synthase",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "18",
pages = "1536--1543",
day = "5",
month = jul,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22984",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2012",
}
@Article{Settels:2012:CES,
author = "Volker Settels and Wenlan Liu and Jens Pflaum and
Reinhold F. Fink and Bernd Engels",
title = "Comparison of the electronic structure of different
perylene-based dye-aggregates",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "18",
pages = "1544--1553",
day = "5",
month = jul,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22986",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Apr 2012",
}
@Article{Bandura:2012:FPC,
author = "Andrei V. Bandura and Robert A. Evarestov",
title = "First-principles calculations on thermodynamic
properties of {BaTiO$_3$} rhombohedral phase",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "18",
pages = "1554--1563",
day = "5",
month = jul,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22988",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Apr 2012",
}
@Article{Yang:2012:GAN,
author = "Keda Yang and Jiaye Su and Hongxia Guo",
title = "{GPU} accelerated numerical simulations of
viscoelastic phase separation model",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "18",
pages = "1564--1571",
day = "5",
month = jul,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22990",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Apr 2012",
}
@Article{Lehtola:2012:SNU,
author = "Jussi Lehtola and Mikko Hakala and Arto Sakko and
Keijo H{\"a}m{\"a}l{\"a}inen",
title = "Software News and Updates: {ERKALE} --- a flexible
program package for {X}-ray properties of atoms and
molecules",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "18",
pages = "1572--1585",
day = "5",
month = jul,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22987",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Apr 2012",
}
@Article{Wang:2012:ESH,
author = "Jing Wang and Jiande Gu and Jerzy Leszczynski",
title = "The electronic spectra and the {H}-bonding pattern of
the sulfur and selenium substituted guanines",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "19",
pages = "1587--1593",
day = "15",
month = jul,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22991",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Apr 2012",
}
@Article{Buenker:2012:ISP,
author = "Robert J. Buenker and Heinz-Peter Liebermann",
title = "Ab initio study of the positronation of the {CaO} and
{SrO} molecules including calculation of annihilation
rates",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "19",
pages = "1594--1602",
day = "15",
month = jul,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22992",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2012",
}
@Article{Berezniak:2012:SDA,
author = "Tomasz Bere{\'z}niak and Andres J{\"a}schke and Jeremy
C. Smith and Petra Imhof",
title = "Stereoselection in the {Diels--Alderase} ribozyme: a
molecular dynamics study",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "19",
pages = "1603--1614",
day = "15",
month = jul,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22993",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 May 2012",
}
@Article{Kendrick:2012:EVW,
author = "John Kendrick and Frank J. J. Leusen and Marcus A.
Neumann",
title = "Empirical {van der Waals} corrections to solid-state
density functional theory: {Iodine} and phosphorous
containing molecular crystals",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "19",
pages = "1615--1622",
day = "15",
month = jul,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22994",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Apr 2012",
}
@Article{Panosetti:2012:AMC,
author = "Chiara Panosetti and Werner A. Hofer",
title = "Adsorption of metadiiodobenzene on {Cu(110)}: a
theoretical study",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "19",
pages = "1623--1631",
day = "15",
month = jul,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22998",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 May 2012",
}
@Article{Yesylevskyy:2012:SNU,
author = "Semen O. Yesylevskyy",
title = "Software News and Updates: {Pteros}: Fast and easy to
use open-source {C++} library for molecular analysis",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "19",
pages = "1632--1636",
day = "15",
month = jul,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22989",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2012",
}
@Article{Largent:2012:SNU,
author = "R. Jeffrey Largent and William F. Polik and J. R.
Schmidt",
title = "Software News and Updates: {Symmetrizer}: Algorithmic
determination of point groups in nearly symmetric
molecules",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "19",
pages = "1637--1642",
day = "15",
month = jul,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22995",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 May 2012",
}
@Article{Roberts:2012:SNU,
author = "Benjamin P. Roberts and Gustavo M. Seabra and Adrian
E. Roitberg and Kenneth M. Merz and Erik Deumens and
Juan Torras and Samuel B. Trickey",
title = "Software News and Updates: Commentary: Comment on {``A
minimal implementation of the AMBER--GAUSSIAN interface
for Ab Initio QM\slash MM-MD simulation''}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "19",
pages = "1643--1644",
day = "15",
month = jul,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23003",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Okamoto:2011:MIA}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 May 2012",
}
@Article{Kulp:2012:SIM,
author = "Daniel W. Kulp and Sabareesh Subramaniam and Jason E.
Donald and Brett T. Hannigan and Benjamin K. Mueller
and Gevorg Grigoryan and Alessandro Senes",
title = "Structural informatics, modeling, and design with an
open-source {Molecular Software Library (MSL)}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "20",
pages = "1645--1661",
day = "30",
month = jul,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22968",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 May 2012",
}
@Article{Kim:2012:MSD,
author = "Hyun Woo Kim and Young Min Rhee",
title = "Molecule-specific determination of atomic
polarizabilities with the polarizable atomic multipole
model",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "20",
pages = "1662--1672",
day = "30",
month = jul,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22985",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 May 2012",
}
@Article{Kramer:2012:AME,
author = "Christian Kramer and Peter Gedeck and Markus Meuwly",
title = "Atomic multipoles: {Electrostatic} potential fit,
local reference axis systems, and conformational
dependence",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "20",
pages = "1673--1688",
day = "30",
month = jul,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22996",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Apr 2012",
}
@Article{Kefalidis:2012:DSM,
author = "Christos E. Kefalidis and Constantinos A. Tsipis",
title = "{DFT} study of the mechanism of hydroamination of
ethylene with ammonia catalyzed by diplatinum({II})
complexes: Inner- or outer-sphere?",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "20",
pages = "1689--1700",
day = "30",
month = jul,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22999",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2012",
}
@Article{Yu:2012:TSE,
author = "Xue-Fang Yu and Shohei Yamazaki and Tetsuya
Taketsugu",
title = "Theoretical study of the excited-state double proton
transfer in the (3-methyl-7-azaindole)-(7-azaindole)
heterodimer",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "20",
pages = "1701--1708",
day = "30",
month = jul,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23000",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 May 2012",
}
@Article{Plazinski:2012:DCI,
author = "Wojciech Plazinski and Mateusz Drach",
title = "The dynamics of the calcium-induced chain--chain
association in the polyuronate systems",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "20",
pages = "1709--1715",
day = "30",
month = jul,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23001",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2012",
}
@Article{Chys:2012:SPC,
author = "Pieter Chys and Pablo Chac{\'o}n",
title = "Spinor product computations for protein
conformations",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "21",
pages = "1717--1729",
day = "5",
month = aug,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23002",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 May 2012",
}
@Article{Antony:2012:FIP,
author = "Jens Antony and Stefan Grimme",
title = "Fully ab initio protein-ligand interaction energies
with dispersion corrected density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "21",
pages = "1730--1739",
day = "5",
month = aug,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23004",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 May 2012",
}
@Article{Taxak:2012:MIC,
author = "Nikhil Taxak and Prashant V. Desai and Bhargav Patel
and Michael Mohutsky and Valentine J. Klimkowski and
Vijay Gombar and Prasad V. Bharatam",
title = "Metabolic-intermediate complex formation with
cytochrome {P450}: {Theoretical} studies in elucidating
the reaction pathway for the generation of reactive
nitroso intermediate",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "21",
pages = "1740--1747",
day = "5",
month = aug,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23008",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2012",
}
@Article{Tabookht:2012:RBM,
author = "Zahra Tabookht and Xavier L{\'o}pez and Coen de Graaf
and Nathalie Guih{\'e}ry and Nicolas Suaud and Nadia
Benamor",
title = "Rationalization of the behavior of {M$_2$
(CH$_3$CS$_2$ )$_4$I (M = Ni, Pt)} chains at room
temperature from periodic density functional theory and
ab initio cluster calculations",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "21",
pages = "1748--1761",
day = "5",
month = aug,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23009",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2012",
}
@Article{Koley:2012:CIC,
author = "D. Koley and E. Arunan and S. Ramakrishnan",
title = "Computational investigations on covalent
dimerization\slash oligomerization of polyacenes: Is it
relevant to soot formation?",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "21",
pages = "1762--1772",
day = "5",
month = aug,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23014",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2012",
}
@Article{Yang:2012:MZE,
author = "Hongfang Yang and Qisheng Song and Xinyu Song and
Yuxiang Bu",
title = "Multi-zinc-expanded graphene patches: {Tetraradical}
versus diradical character",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "21",
pages = "1773--1780",
day = "5",
month = aug,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23018",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2012",
}
@Article{Zhu:2012:PPT,
author = "Weihua Zhu and Qingli Yan and Jinshan Li and Bibo
Cheng and Yuling Shao and Xuelan Xia and Heming Xiao",
title = "Prediction of the properties and thermodynamics of
formation for energetic nitrogen-rich salts composed of
triaminoguanidinium cation and
5-nitroiminotetrazolate-based anions",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "22",
pages = "1781--1789",
day = "15",
month = aug,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23005",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2012",
}
@Article{Liu:2012:TIS,
author = "Hui Liu and Fang Wang and Gui-Xiang Wang and Xue-Dong
Gong",
title = "Theoretical investigations on structure, density,
detonation properties, and sensitivity of the
derivatives of {PYX}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "22",
pages = "1790--1796",
day = "15",
month = aug,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23006",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2012",
}
@Article{Dreuw:2012:CDI,
author = "Andreas Dreuw and Matthias A. Polkehn and Robert
Binder and Alexander Heckel and Stefan Knippenberg",
title = "Computational design of improved two-photon active
caging compounds based on nitrodibenzofuran",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "22",
pages = "1797--1805",
day = "15",
month = aug,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23007",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2012",
}
@Article{Bartolomei:2012:FDG,
author = "Massimiliano Bartolomei and Fernando Pirani and
Antonio Lagan{\`a} and Andrea Lombardi",
title = "A full dimensional grid empowered simulation of the
{CO$_2$ + CO$_2$} processes",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "22",
pages = "1806--1819",
day = "15",
month = aug,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23010",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2012",
}
@Article{Wang:2012:DFT,
author = "Fang Wang and Hong-Chen Du and Hui Liu and Xue-Dong
Gong",
title = "Density functional theory study of high-pressure
effect on crystalline
4,4',6,6'-tetra(azido)hydrazo-1,3,5-triazine",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "22",
pages = "1820--1830",
day = "15",
month = aug,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23011",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 May 2012",
}
@Article{Pacios:2012:CSL,
author = "Luis F. Pacios and Cristina G{\'o}mez-Casado and
Leticia Tordesillas and Arantxa Palac{\'\i}n and Rosa
S{\'a}nchez-Monge and Araceli D{\'\i}az-Perales",
title = "Computational study of ligand binding in lipid
transfer proteins: {Structures}, interfaces, and free
energies of protein-lipid complexes",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "22",
pages = "1831--1844",
day = "15",
month = aug,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23012",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2012",
}
@Article{Kjaer:2012:NMR,
author = "Hanna Kj{\ae}r and Monia R. Nielsen and Gabriel I.
Pagola and Marta B. Ferraro and Paolo Lazzeretti and
Stephan P. A. Sauer",
title = "Nuclear magnetic resonance {$J$} coupling constant
polarizabilities of hydrogen peroxide: a basis set and
correlation study",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "23",
pages = "1845--1853",
day = "5",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23013",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2012",
}
@Article{Wu:2012:CDS,
author = "Guangfen Wu and Mingli Yang and Xingyu Guo and Jinlan
Wang",
title = "Comparative {DFT} study of {N$_2$} and no adsorption
on vanadium clusters {V$_n$} ($ n = 2 $--$ 13 $ )",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "23",
pages = "1854--1861",
day = "5",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23017",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2012",
}
@Article{Wu:2012:QCI,
author = "Qunyan Wu and Chunmei Deng and Qian Peng and Yingli
Niu and Zhigang Shuai",
title = "Quantum chemical insights into the aggregation induced
emission phenomena: a {QM\slash MM} study for pyrazine
derivatives",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "23",
pages = "1862--1869",
day = "5",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23019",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2012",
}
@Article{Guan:2012:KHA,
author = "Yulei Guan and Bolun Yang",
title = "Kinetics for the hydrogen-abstraction of {CH$_4$} with
{NO$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "23",
pages = "1870--1879",
day = "5",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23020",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2012",
}
@Article{Foster:2012:BTF,
author = "Theresa J. Foster and Alexander D. {MacKerell Jr.} and
Olgun Guvench",
title = "Balancing target flexibility and target denaturation
in computational fragment-based inhibitor discovery",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "23",
pages = "1880--1891",
day = "5",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23026",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2012",
}
@Article{Uppsten:2012:QCC,
author = "Malin Uppsten and Bo Durbeej",
title = "Quantum chemical comparison of vertical, adiabatic,
and $0$--$0$ excitation energies: {The PYP} and {GFP}
chromophores",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "23",
pages = "1892--1901",
day = "5",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23027",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2012",
}
@Article{Toropov:2012:SNU,
author = "A. A. Toropov and A. P. Toropova and B. F. Rasulev and
E. Benfenati and G. Gini and D. Leszczynska and J.
Leszczynski",
title = "Software News and Updates: {Coral}: {QSPR} modeling of
rate constants of reactions between organic aromatic
pollutants and hydroxyl radical",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "23",
pages = "1902--1906",
day = "5",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23022",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2012",
}
@Article{Anonymous:2012:CIIa,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 33, Issue 23",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "23",
pages = "iii--iv",
day = "5",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23078",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jul 2012",
}
@Article{Anonymous:2012:CIVa,
author = "Anonymous",
title = "Cover Image, Volume 33, Issue 23",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "23",
pages = "i--ii",
day = "5",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23077",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jul 2012",
}
@Article{Horta:2012:RIP,
author = "Bruno A. C. Horta and Zhixiong Lin and Wei Huang and
Sereina Riniker and Wilfred F. van Gunsteren and
Philippe H. H{\"u}nenberger",
title = "Reoptimized interaction parameters for the
peptide-backbone model compound {N}-methylacetamide in
the {GROMOS} force field: Influence on the folding
properties of two beta-peptides in methanol",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "24",
pages = "1907--1917",
day = "15",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23021",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 May 2012",
}
@Article{Antoniotti:2012:GPR,
author = "Paola Antoniotti and Elena Bottizzo and Stefano
Borocci and Maria Giordani and Felice Grandinetti",
title = "Gas-phase reactions of {SiH$_n^+$} ($ n = 1, 2 $ )
with {NF$_3$}: a computational investigation on the
detailed mechanistic aspects",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "24",
pages = "1918--1926",
day = "15",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23023",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See erratum \cite{Antoniotti:2013:EGP}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2012",
}
@Article{Kim:2012:SHM,
author = "Tae-Rae Kim and Sangho Oh and Joshua SungWoo Yang and
Sanghyuk Lee and Seokmin Shin and Jinhyuk Lee",
title = "A simplified homology-model builder toward highly
protein-like structures: an inspection of restraining
potentials",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "24",
pages = "1927--1935",
day = "15",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23024",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 May 2012",
}
@Article{Bachler:2012:QCC,
author = "Vinzenz Bachler",
title = "A quantum chemical calculation on {Fe(CO)$_5$}
revealing the operation of the
{Dewar--Chatt--Duncanson} model",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "24",
pages = "1936--1947",
day = "15",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23029",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jun 2012",
}
@Article{Melia:2012:CSH,
author = "Conch{\'\i}n Meli{\'a} and Silvia Ferrer and Vicent
Moliner and I{\~n}aki Tu{\~n}{\'o}n and Juan
Bertr{\'a}n",
title = "Computational study on hydrolysis of cefotaxime in gas
phase and in aqueous solution",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "24",
pages = "1948--1959",
day = "15",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23030",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jun 2012",
}
@Article{Li:2012:SNU,
author = "Chuan Li and Lin Li and Jie Zhang and Emil Alexov",
title = "Software News and Updates: Highly efficient and exact
method for parallelization of grid-based algorithms and
its implementation in {DelPhi}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "24",
pages = "1960--1966",
day = "15",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23033",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2012",
}
@Article{Jorgensen:2012:LEC,
author = "Kameron R. Jorgensen and Angela K. Wilson",
title = "Letters to the Editor: Comment on the paper
{``Extensive Theoretical Studies of a New Energetic
Material: Tetrazino-Tetrazine-Tetraoxide (TTTO)'' by
Xinli Song, Jicun Li, Hua Hou, and Baoshan Wang}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "24",
pages = "1967--1968",
day = "15",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23015",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Song:2009:ETS}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2012",
}
@Article{Anonymous:2012:CIIb,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 33, Issue 24",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "24",
pages = "iii--iv",
day = "15",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22080",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Aug 2012",
}
@Article{Anonymous:2012:CIVb,
author = "Anonymous",
title = "Cover Image, Volume 33, Issue 24",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "24",
pages = "i--ii",
day = "15",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22079",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Aug 2012",
}
@Article{Zhang:2012:FFD,
author = "Lu Zhang and Daniel-Adriano Silva and YiJing Yan and
Xuhui Huang",
title = "Force field development for cofactors in the
photosystem {II}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "25",
pages = "1969--1980",
day = "30",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23016",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jun 2012",
}
@Article{Gumerov:2012:HAF,
author = "Nail A. Gumerov and Konstantin Berlin and David
Fushman and Ramani Duraiswami",
title = "A hierarchical algorithm for fast {Debye} summation
with applications to small angle scattering",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "25",
pages = "1981--1996",
day = "30",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23025",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jun 2012",
}
@Article{Maingi:2012:DBT,
author = "Vishal Maingi and Vaibhav Jain and Prasad V. Bharatam
and Prabal K. Maiti",
title = "Dendrimer building toolkit: {Model} building and
characterization of various dendrimer architectures",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "25",
pages = "1997--2011",
day = "30",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23031",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jun 2012",
}
@Article{Eriksen:2012:IES,
author = "Janus J. Eriksen and Stephan P. A. Sauer and Kurt V.
Mikkelsen and Hans J. Aa. Jensen and Jacob Kongsted",
title = "On the importance of excited state dynamic response
electron correlation in polarizable embedding methods",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "25",
pages = "2012--2022",
day = "30",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23032",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jun 2012",
}
@Article{Reckien:2012:IED,
author = "Werner Reckien and Florian Janetzko and Michael F.
Peintinger and Thomas Bredow",
title = "Implementation of empirical dispersion corrections to
density functional theory for periodic systems",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "25",
pages = "2023--2031",
day = "30",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23037",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jun 2012",
}
@Article{Wilson:2012:PHE,
author = "Brent R. Wilson and Nathan J. DeYonker and Angela K.
Wilson",
title = "Prediction of hydrocarbon enthalpies of formation by
various thermochemical schemes",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "25",
pages = "2032--2042",
day = "30",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23038",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2012",
}
@Article{Hinsen:2012:SNU,
author = "Konrad Hinsen and Eric Pellegrini and S{\l}awomir
Stachura and Gerald R. Kneller",
title = "Software News and Updates: {n Moldyn 3}: Using task
farming for a parallel spectroscopy-oriented analysis
of molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "25",
pages = "2043--2048",
day = "30",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23035",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jun 2012",
}
@Article{Anonymous:2012:CIIc,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 33, Issue 25",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "25",
pages = "iii--iv",
day = "30",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23098",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Aug 2012",
}
@Article{Anonymous:2012:CIVc,
author = "Anonymous",
title = "Cover Image, Volume 33, Issue 25",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "25",
pages = "i--ii",
day = "30",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23097",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Aug 2012",
}
@Article{Roscioni:2012:DTC,
author = "Otello M. Roscioni and Edmond P. F. Lee and John M.
Dyke",
title = "Development and testing of a compact basis set for use
in effective core potential calculations on rhodium
complexes",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "26",
pages = "2049--2057",
day = "5",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23034",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jun 2012",
}
@Article{Glushkov:2012:OCM,
author = "V. N. Glushkov and X. Assfeld",
title = "On orthogonality constrained multiple core-hole states
and optimized effective potential method",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "26",
pages = "2058--2066",
day = "5",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23041",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2012",
}
@Article{Schwabe:2012:AFT,
author = "Tobias Schwabe",
title = "Accurate and fast treatment of large molecular
systems: {Assessment} of {CEPA} and {pCCSD} within the
local pair natural orbital approximation",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "26",
pages = "2067--2072",
day = "5",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23042",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2012",
}
@Article{Varadwaj:2012:EST,
author = "Pradeep R. Varadwaj and Arpita Varadwaj and Gilles H.
Peslherbe",
title = "An electronic structure theory investigation of the
physical chemistry of the intermolecular complexes of
cyclopropenylidene with hydrogen halides",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "26",
pages = "2073--2082",
day = "5",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23043",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jun 2012",
}
@Article{Rabilloud:2012:SSC,
author = "F. Rabilloud",
title = "Structure and stability of coinage metal fluoride and
chloride clusters {(M$_n$F$_n$ and M$_n$Cl$_n$, M = Cu,
Ag, or Au; $ n = 1 $--$6$ )}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "26",
pages = "2083--2091",
day = "5",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23044",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jun 2012",
}
@Article{Futera:2012:BPS,
author = "Zden{\u{e}}k Futera and James A. Platts and Jaroslav
V. Burda",
title = "Binding of piano-stool {Ru(II)} complexes to {DNA};
{QM\slash MM} study",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "26",
pages = "2092--2101",
day = "5",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23045",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jun 2012",
}
@Article{Wessel:2012:EST,
author = "C. Wessel and C. Reimann and A. M{\"u}ller and D.
Weber and M. Lerch and T. Ressler and T. Bredow and R.
Dronskowski",
title = "Electronic structure and thermodynamics of
{V$_2$O$_3$} polymorphs",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "26",
pages = "2102--2107",
day = "5",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23046",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jun 2012",
}
@Article{Meier:2012:IGB,
author = "Katharina Meier and Nathan Schmid and Wilfred F. van
Gunsteren",
title = "Interfacing the {GROMOS} (bio)molecular simulation
software to quantum-chemical program packages",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "26",
pages = "2108--2117",
day = "5",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23047",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jun 2012",
}
@Article{daSilva:2012:DFT,
author = "Lu{\'\i}s Pinto da Silva and Joaquim C. G. Esteves da
Silva",
title = "Density functional theory study of 1,2-dioxetanone
decomposition in condensed phase",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "26",
pages = "2118--2123",
day = "5",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22997",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See comment \cite{Roca-Sanjuan:2012:LEC} and reply
\cite{daSilva:2012:LER}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2012",
}
@Article{Roca-Sanjuan:2012:LEC,
author = "Daniel Roca-Sanju{\'a}n and Marcus Lundberg and David
A. Mazziotti and Roland Lindh",
title = "Letters to the Editor: Comment on {``Density
functional theory study of 1,2-dioxetanone
decomposition in condensed phase''}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "26",
pages = "2124--2126",
day = "5",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23040",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{daSilva:2012:DFT,daSilva:2012:LER}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2012",
}
@Article{daSilva:2012:LER,
author = "Lu{\'\i}s Pinto da Silva and Joaquim C. G. Esteves da
Silva",
title = "Letters to the Editor: Response to {``Comment on
density functional theory study of 1,2-dioxetanone
decomposition in condensed phase''}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "26",
pages = "2127--2130",
day = "5",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23039",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{daSilva:2012:DFT,Roca-Sanjuan:2012:LEC}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jun 2012",
}
@Article{Anonymous:2012:CIId,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 33, Issue 26",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "26",
pages = "iii--iv",
day = "5",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23126",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Sep 2012",
}
@Article{Anonymous:2012:CIVd,
author = "Anonymous",
title = "Cover Image, Volume 33, Issue 26",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "26",
pages = "i--ii",
day = "5",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23125",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Sep 2012",
}
@Article{Marais:2012:ECM,
author = "Patrick Marais and Julian Kenwood and Keegan
Carruthers Smith and Michelle M. Kuttel and James
Gain",
title = "Efficient compression of molecular dynamics trajectory
files",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "27",
pages = "2131--2141",
day = "15",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23050",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jun 2012",
}
@Article{Guo:2012:XEO,
author = "Wenping Guo and Anan Wu and Igor Ying Zhang and Xin
Xu",
title = "{XO}: an extended {ONIOM} method for accurate and
efficient modeling of large systems",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "27",
pages = "2142--2160",
day = "15",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23051",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jul 2012",
}
@Article{Hunter:2012:DBS,
author = "Ruairidh S. Hunter and Tanja van Mourik",
title = "{DNA} base stacking: the stacked uracil\slash uracil
and thymine\slash thymine minima",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "27",
pages = "2161--2172",
day = "15",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23052",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jun 2012",
}
@Article{Gavrish:2012:AER,
author = "Sergey P. Gavrish",
title = "Approximate expressions and the relationship between
pyramidalization (out-of-plane deformation)
characteristics of trigonal centers",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "27",
pages = "2173--2179",
day = "15",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23053",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jun 2012",
}
@Article{Delgado-Jaime:2012:SNU,
author = "Mario Ulises Delgado-Jaime and Serena DeBeer",
title = "Software News and Updates: Expedited analysis of {DFT}
outputs: {Introducing} moanalyzer",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "27",
pages = "2180--2185",
day = "15",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23028",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Jun 2012",
}
@Article{Weymuth:2012:SNU,
author = "Thomas Weymuth and Moritz P. Haag and Karin Kiewisch
and Sandra Luber and Stephan Schenk and Christoph R.
Jacob and Carmen Herrmann and Johannes Neugebauer and
Markus Reiher",
title = "Software News and Updates: {{\sc MoViPac}}:
{Vibrational} spectroscopy with a robust meta-program
for massively parallel standard and inverse
calculations",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "27",
pages = "2186--2198",
day = "15",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23036",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Jun 2012",
}
@Article{Konc:2012:SNU,
author = "Janez Konc and Matja{\v{z}} Depolli and Roman Trobec
and Kati Rozman and Du{\v{s}}anka Jane{\v{z}}i{\v{c}}",
title = "Software News and Updates: {Parallel-ProBiS}: Fast
parallel algorithm for local structural comparison of
protein structures and binding sites",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "27",
pages = "2199--2203",
day = "15",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23048",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Jun 2012",
}
@Article{Garberoglio:2012:SNU,
author = "Giovanni Garberoglio",
title = "Software News and Updates: {OBGMX}: a {Web}-based
generator of {GROMACS} topologies for molecular and
periodic systems using the universal force field",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "27",
pages = "2204--2208",
day = "15",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23049",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Jun 2012",
}
@Article{Malolepsza:2012:ESA,
author = "Edyta Ma{\l}olepsza and Birgit Strodel and Mey Khalili
and Semen Trygubenko and Szilard Fejer and Joanne M.
Carr and David J. Wales",
title = "Erratum: {``Symmetrization of the AMBER and CHARMM
force fields'' [J. Comp. Chem. {\bf 31}, 1402]}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "27",
pages = "2209--2209",
day = "15",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23064",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Malolepsza:2010:SAC}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2012",
}
@Article{Chiba:2012:EEP,
author = "Shuntaro Chiba and Yuichi Harano and Roland Roth and
Masahiro Kinoshita and Minoru Sakurai",
title = "Errata: {``Evaluation of protein-ligand binding free
energy focused on its entropic components'' [J. Comp.
Chem. {\bf 33}, 550--560]}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "27",
pages = "2210--2210",
day = "15",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23084",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Chiba:2012:EPL}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Aug 2012",
}
@Article{Anonymous:2012:CIIe,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 33, Issue 27",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "27",
pages = "iii--iv",
day = "15",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23133",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Sep 2012",
}
@Article{Anonymous:2012:CIVe,
author = "Anonymous",
title = "Cover Image, Volume 33, Issue 27",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "27",
pages = "i--ii",
day = "15",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23132",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Sep 2012",
}
@Article{Ouk:2012:TST,
author = "Chanda-Malis Ouk and Natalia Zvereva-Lo{\"e}te and
Yohann Scribano and B{\'e}atrice Bussery-Honvault",
title = "Transition state theory thermal rate constants and
{RRKM}-based branching ratios for the {N($^2$D) +
CH$_4$} reaction based on multi-state and
multi-reference ab initio calculations of interest for
the {Titan}'s chemistry",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "28",
pages = "2211--2224",
day = "30",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23054",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
keywords = "Titan (moon of Saturn)",
onlinedate = "10 Jul 2012",
}
@Article{Wolf:2012:ENN,
author = "Maarten G. Wolf and Gerrit Groenhof",
title = "Evaluating nonpolarizable nucleic acid force fields: a
systematic comparison of the nucleobases hydration free
energies and chloroform-to-water partition
coefficients",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "28",
pages = "2225--2232",
day = "30",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23055",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jul 2012",
}
@Article{Gotze:2012:BHN,
author = "Jan P. G{\"o}tze and Claudio Greco and Roland
Mitri{\'c} and Vlasta Bona{\v{c}}i{\'c}-Kouteck{\'y}
and Peter Saalfrank",
title = "{BLUF} hydrogen network dynamics and {UV\slash Vis}
spectra: a combined molecular dynamics and quantum
chemical study",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "28",
pages = "2233--2242",
day = "30",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23056",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jul 2012",
}
@Article{Wang:2012:EPD,
author = "Jian Wang and Yu Wang and Jesus M. Ugalde",
title = "Electron-pair density decomposition for core--valence
separable systems",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "28",
pages = "2243--2249",
day = "30",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23059",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jul 2012",
}
@Article{Ghysels:2012:CNM,
author = "An Ghysels and Benjamin T. Miller and Frank C.
{Pickard IV} and Bernard R. Brooks",
title = "Comparing normal modes across different models and
scales: {Hessian} reduction versus coarse-graining",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "28",
pages = "2250--2275",
day = "30",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23076",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Sep 2012",
}
@Article{Orlando:2012:SNU,
author = "Roberto Orlando and Massimo Delle Piane and Ian J.
Bush and Piero Ugliengo and Matteo Ferrabone and
Roberto Dovesi",
title = "Software News and Updates: a new massively parallel
version of {CRYSTAL} for large systems on high
performance computing architectures",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "28",
pages = "2276--2284",
day = "30",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23072",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jul 2012",
}
@Article{Anonymous:2012:CIIf,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 33, Issue 28",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "28",
pages = "iii--iv",
day = "30",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23141",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Sep 2012",
}
@Article{Anonymous:2012:CIVf,
author = "Anonymous",
title = "Cover Image, Volume 33, Issue 28",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "28",
pages = "i--ii",
day = "30",
month = oct,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23140",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Sep 2012",
}
@Article{Gereben:2012:RCC,
author = "Orsolya Gereben and L{\'a}szl{\'o} Pusztai",
title = "{RMC\_POT}: a computer code for reverse {Monte Carlo}
modeling the structure of disordered systems containing
molecules of arbitrary complexity",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "29",
pages = "2285--2291",
day = "5",
month = nov,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23058",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jul 2012",
}
@Article{Paschoal:2012:RBS,
author = "Diego Paschoal and Bruna L. Marcial and Juliana Fedoce
Lopes and Wagner B. De Almeida and H{\'e}lio F. Dos
Santos",
title = "The role of the basis set and the level of quantum
mechanical theory in the prediction of the structure
and reactivity of cisplatin",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "29",
pages = "2292--2302",
day = "5",
month = nov,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23061",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jul 2012",
}
@Article{Vener:2012:IHB,
author = "M. V. Vener and A. N. Egorova and A. V. Churakov and
V. G. Tsirelson",
title = "Intermolecular hydrogen bond energies in crystals
evaluated using electron density properties: {DFT}
computations with periodic boundary conditions",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "29",
pages = "2303--2309",
day = "5",
month = nov,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23062",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jul 2012",
}
@Article{Kessler:2012:BEF,
author = "Ji{\v{r}}{\'\i} Kessler and Milan Jakubek and Bohumil
Dolensk{\'y} and Petr Bou{\v{r}}",
title = "Binding energies of five molecular pincers calculated
by explicit and implicit solvent models",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "29",
pages = "2310--2317",
day = "5",
month = nov,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23063",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jul 2012",
}
@Article{Tsipis:2012:PES,
author = "Athanassios C. Tsipis and Dimitrios N. Gkarmpounis",
title = "Probing the electronic structure, chemical bonding,
and excitation spectra of {[CuE]$^{+ / 0 / -}$ (E = 14
group element)} diatomics employing {DFT} and ab initio
methods",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "29",
pages = "2318--2331",
day = "5",
month = nov,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23065",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jul 2012",
}
@Article{Coccia:2012:QMC,
author = "Emanuele Coccia and Leonardo Guidoni",
title = "Quantum {Monte Carlo} study of the retinal minimal
model {C$_5$H$_6$NH$_2^+$}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "29",
pages = "2332--2339",
day = "5",
month = nov,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23071",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jul 2012",
}
@Article{Mishra:2012:CPM,
author = "Sushil Kumar Mishra and Johan Sund and Johan
{\AA}qvist and Jaroslav Ko{\v{c}}a",
title = "Computational prediction of monosaccharide binding
free energies to lectins with linear interaction energy
models",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "29",
pages = "2340--2350",
day = "5",
month = nov,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23081",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2012",
}
@Article{Hofinger:2012:GAC,
author = "Siegfried H{\"o}finger and Angela Acocella and Sergiu
C. Pop and Tetsu Narumi and Kenji Yasuoka and Titus Beu
and Francesco Zerbetto",
title = "{GPU}-accelerated computation of electron transfer",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "29",
pages = "2351--2356",
day = "5",
month = nov,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23082",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jul 2012",
}
@Article{Farrell:2012:SNU,
author = "Damien Farrell and Jens Erik Nielsen",
title = "Software News and Updates: {DataPipeline}: {Automated}
importing and fitting of large amounts of biophysical
data",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "29",
pages = "2357--2362",
day = "5",
month = nov,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23066",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jul 2012",
}
@Article{Anonymous:2012:CIIg,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 33, Issue 29",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "29",
pages = "iii--iv",
day = "5",
month = nov,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23148",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Sep 2012",
}
@Article{Anonymous:2012:CIVg,
author = "Anonymous",
title = "Cover Image, Volume 33, Issue 29",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "29",
pages = "i--ii",
day = "5",
month = nov,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23147",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Sep 2012",
}
@Article{Weinhold:2012:NBO,
author = "Frank Weinhold",
title = "Natural bond orbital analysis: a critical overview of
relationships to alternative bonding perspectives",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "30",
pages = "2363--2379",
day = "15",
month = nov,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23060",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2012",
}
@Article{Laury:2012:VFS,
author = "Marie L. Laury and Matthew J. Carlson and Angela K.
Wilson",
title = "Vibrational frequency scale factors for density
functional theory and the polarization consistent basis
sets",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "30",
pages = "2380--2387",
day = "15",
month = nov,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23073",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jul 2012",
}
@Article{Sharma:2012:CPV,
author = "Ity Sharma and George A. Kaminski",
title = "Calculating {pK$_a$} values for substituted phenols
and hydration energies for other compounds with the
first-order fuzzy-border continuum solvation model",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "30",
pages = "2388--2399",
day = "15",
month = nov,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23074",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jul 2012",
}
@Article{Gonzalez-Navarrete:2012:EFD,
author = "Patricio Gonz{\'a}lez-Navarrete and Luis R. Domingo
and Juan Andr{\'e}s and Slawomir Berski and Bernard
Silvi",
title = "Electronic fluxes during {Diels--Alder} reactions
involving 1,2-benzoquinones: mechanistic insights from
the analysis of electron localization function and
catastrophe theory",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "30",
pages = "2400--2411",
day = "15",
month = nov,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23085",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Aug 2012",
}
@Article{Solovyov:2012:MEU,
author = "Ilia A. Solov'yov and Alexander V. Yakubovich and
Pavel V. Nikolaev and Ilya Volkovets and Andrey V.
Solov'yov",
title = "{MesoBioNano explorer} --- a universal program for
multiscale computer simulations of complex molecular
structure and dynamics",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "30",
pages = "2412--2439",
day = "15",
month = nov,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23086",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Sep 2012",
}
@Article{Weinhold:2012:SNU,
author = "Frank Weinhold",
title = "Software News and Updates: Natural bond critical point
analysis: Quantitative relationships between natural
bond orbital-based and {QTAIM}-based topological
descriptors of chemical bonding",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "30",
pages = "2440--2449",
day = "15",
month = nov,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23057",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2012",
}
@Article{Anonymous:2012:CIIh,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 33, Issue 30",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "30",
pages = "iii--iv",
day = "15",
month = nov,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23160",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Oct 2012",
}
@Article{Anonymous:2012:CIVh,
author = "Anonymous",
title = "Cover Image, Volume 33, Issue 30",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "30",
pages = "i--ii",
day = "15",
month = nov,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23159",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Oct 2012",
}
@Article{Yu:2012:ECG,
author = "Wenbo Yu and Xibing He and Kenno Vanommeslaeghe and
Alexander D. {MacKerell Jr.}",
title = "Extension of the {CHARMM} general force field to
sulfonyl-containing compounds and its utility in
biomolecular simulations",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "31",
pages = "2451--2468",
day = "5",
month = dec,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23067",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jul 2012",
}
@Article{Zhang:2012:REFb,
author = "Shuming Zhang",
title = "A reliable and efficient first principles-based method
for predicting {pK$_a$} values. 4. organic bases",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "31",
pages = "2469--2482",
day = "5",
month = dec,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23068",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2012",
}
@Article{Tyka:2012:ESP,
author = "Michael D. Tyka and Kenneth Jung and David Baker",
title = "Efficient sampling of protein conformational space
using fast loop building and batch minimization on
highly parallel computers",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "31",
pages = "2483--2491",
day = "5",
month = dec,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23069",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2012",
}
@Article{Asaduzzaman:2012:RBD,
author = "Abu Md. Asaduzzaman and Guy A. G. Chappellaz and Georg
Schreckenbach",
title = "Relationship between dye--iodine binding and cell
voltage in dye-sensitized solar cells: a
quantum-mechanical look",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "31",
pages = "2492--2497",
day = "5",
month = dec,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23070",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2012",
}
@Article{Li:2012:VRE,
author = "Bu-Tong Li and Zi-Zhang Wei and Hai-Shun Wu",
title = "The valence and {Rydberg} excited states of {CH$_2$}:
a theoretical exploration",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "31",
pages = "2498--2503",
day = "5",
month = dec,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23075",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jul 2012",
}
@Article{Flick:2012:MLB,
author = "Johannes Flick and Frank Tristram and Wolfgang
Wenzel",
title = "Modeling loop backbone flexibility in receptor-ligand
docking simulations",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "31",
pages = "2504--2515",
day = "5",
month = dec,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23087",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Aug 2012",
}
@Article{Han:2012:CMB,
author = "Yunqing Han and Tianxiang Li and Kozo Saito",
title = "Comprehensive method based on model free method and
{IKP} method for evaluating kinetic parameters of solid
state reactions",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "31",
pages = "2516--2525",
day = "5",
month = dec,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23091",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Aug 2012",
}
@Article{Vega:2012:SNU,
author = "David Vega and Yosslen Aray and Jes{\'u}s
Rodr{\'\i}guez",
title = "Software News and Updates: {C} library for topological
study of the electronic charge density",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "31",
pages = "2526--2531",
day = "5",
month = dec,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23083",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Aug 2012",
}
@Article{Anonymous:2012:CIIi,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 33, Issue 31",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "31",
pages = "iii--iv",
day = "5",
month = dec,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23172",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2012",
}
@Article{Anonymous:2012:CIVi,
author = "Anonymous",
title = "Cover Image, Volume 33, Issue 31",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "31",
pages = "i--ii",
day = "5",
month = dec,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23171",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2012",
}
@Article{Ferro-Costas:2012:QBE,
author = "David Ferro-Costas and Nicol{\'a}s Otero and Ana M.
Gra{\~n}a and Ricardo A. Mosquera",
title = "A {QTAIM}-based energy partitioning for understanding
the physical origin of conformational preferences:
{Application} to the {Z} effect in
{O\doublebond{}C\bond{}X\bond{}R} and related units",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "32",
pages = "2533--2543",
day = "15",
month = dec,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23090",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Aug 2012",
}
@Article{Kalugina:2012:SHV,
author = "Yulia N. Kalugina and Mikhail A. Buldakov and Victor
N. Cherepanov",
title = "Static hyperpolarizability of the {van der Waals}
complex {CH$_4$N$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "32",
pages = "2544--2553",
day = "15",
month = dec,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23093",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Aug 2012",
}
@Article{Heinzerling:2012:FFF,
author = "Lennart Heinzerling and Robert Klein and Matthias
Rarey",
title = "Fast force field-based optimization of protein--ligand
complexes with graphics processor",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "32",
pages = "2554--2565",
day = "15",
month = dec,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23094",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Aug 2012",
}
@Article{Oehme:2012:EAC,
author = "Daniel P. Oehme and Robert T. C. Brownlee and David J.
D. Wilson",
title = "Effect of atomic charge, solvation, entropy, and
ligand protonation state on {MM-PB(GB)SA} binding
energies of {HIV} protease",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "32",
pages = "2566--2580",
day = "15",
month = dec,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23095",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Aug 2012",
}
@Article{Hacene:2012:AVE,
author = "Mohamed Hacene and Ani Anciaux-Sedrakian and Xavier
Rozanska and Diego Klahr and Thomas Guignon and Paul
Fleurat-Lessard",
title = "Accelerating {VASP} electronic structure calculations
using graphic processing units",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "32",
pages = "2581--2589",
day = "15",
month = dec,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23096",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Aug 2012",
}
@Article{Riojas:2012:PAD,
author = "Amanda G. Riojas and Joshua R. John and T. Gavin
Williams and Angela K. Wilson",
title = "Proton affinities of deoxyribonucleosides via the
{ONIOM-ccCA} methodology",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "32",
pages = "2590--2601",
day = "15",
month = dec,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23102",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Sep 2012",
}
@Article{Strunk:2012:SNU,
author = "T. Strunk and M. Wolf and M. Brieg and K. Klenin and
A. Biewer and F. Tristram and M. Ernst and P. J. Kleine
and N. Heilmann and I. Kondov and W. Wenzel",
title = "Software News and Updates: {SIMONA 1.0}: an efficient
and versatile framework for stochastic simulations of
molecular and nanoscale systems",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "32",
pages = "2602--2613",
day = "15",
month = dec,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23089",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Aug 2012",
}
@Article{Guo:2012:RPP,
author = "Jianxiu Guo and Nini Rao and Guangxiong Liu and Yong
Yang and Gang Wang",
title = "Retracted: {Predicting} protein folding rates using
the concept of {Chou}'s pseudo amino acid composition",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "32",
pages = "2614--2614",
day = "15",
month = dec,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23134",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Guo:2011:PPF}. From the publisher: ``The
retraction has been agreed due to significant overlap
with respect to another article, `Predicting Protein
Folding Rate from Amino Acid Sequence,' published in
Progress in Biochemistry and Biophysics (2010, {\bf
37}, 1331) and authored by a subset of the present
authors.''",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Oct 2012",
}
@Article{Anonymous:2012:CIIj,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 33, Issue 32",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "32",
pages = "iii--iv",
day = "15",
month = dec,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23186",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Nov 2012",
}
@Article{Anonymous:2012:CIVj,
author = "Anonymous",
title = "Cover Image, Volume 33, Issue 32",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "32",
pages = "i--ii",
day = "15",
month = dec,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23185",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Nov 2012",
}
@Article{Anonymous:2013:CIVa,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 1",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "1",
pages = "i--ii",
day = "5",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23195",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Nov 2012",
}
@Article{Anonymous:2013:CIIa,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 1",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "1",
pages = "iii--iv",
day = "5",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23196",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Nov 2012",
}
@Article{Brooks:2013:ENP,
author = "Charles L. {Brooks III} and Masahiro Ehara and Gernot
Frenking and Peter R. Schreiner",
title = "Editorials: New paint and a new engine",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "1",
pages = "1--1",
day = "5",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23187",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Nov 2012",
}
@Article{Pinsky:2013:CSA,
author = "Mark Pinsky and Amir Zait and Maayan Bonjack and David
Avnir",
title = "Continuous symmetry analyses: {C$_{nv}$} and {D$_n$}
measures of molecules, complexes, and proteins",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "1",
pages = "2--9",
day = "5",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23092",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Aug 2012",
}
@Article{Pape:2013:DDM,
author = "Susanne Pape and Franziska Hoffgaard and Mirjam
D{\"u}r and Kay Hamacher",
title = "Distance dependency and minimum amino acid alphabets
for decoy scoring potentials",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "1",
pages = "10--20",
day = "5",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23099",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Sep 2012",
}
@Article{Matsui:2013:CSC,
author = "Toru Matsui and Yasutaka Kitagawa and Mitsutaka
Okumura and Yasuteru Shigeta and Shigeyoshi Sakaki",
title = "Consistent scheme for computing standard hydrogen
electrode and redox potentials",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "1",
pages = "21--26",
day = "5",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23100",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Aug 2012",
}
@Article{Samsonyuk:2013:CSP,
author = "Andriy Samsonyuk and Christoph Scheurer",
title = "Configuration space partitioning and matrix buildup
scaling for the vibrational configuration interaction
method",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "1",
pages = "27--37",
day = "5",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23101",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Aug 2012",
}
@Article{Song:2013:EAC,
author = "Jinshuai Song and Zhenhua Chen and Sason Shaik and Wei
Wu",
title = "An efficient algorithm for complete active space
valence bond self-consistent field calculation",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "1",
pages = "38--48",
day = "5",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23103",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Sep 2012",
}
@Article{Drujon:2013:PHC,
author = "J. Drujon and Y. Carissan",
title = "Pseudopotentials for hybridized carbon atoms",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "1",
pages = "49--59",
day = "5",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23104",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Sep 2012",
}
@Article{Yang:2013:RWA,
author = "Jin Yang and Paul J. Dauenhauer and Ashwin
Ramasubramaniam",
title = "The role of water in the adsorption of oxygenated
aromatics on {Pt} and {Pd}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "1",
pages = "60--66",
day = "5",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23107",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Sep 2012",
}
@Article{Liu:2013:FNM,
author = "Yu Liu and Lei Zhao and Wentao Li and Dongyu Zhao and
Miao Song and Yongliang Yang",
title = "{FIPSDock}: a new molecular docking technique driven
by fully informed swarm optimization algorithm",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "1",
pages = "67--75",
day = "5",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23108",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Sep 2012",
}
@Article{Anonymous:2013:CIVb,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 2",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "2",
pages = "i--ii",
day = "15",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23202",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:12 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Dec 2012",
}
@Article{Anonymous:2013:CIIb,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 2",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "2",
pages = "iii--iv",
day = "15",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23203",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:12 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Dec 2012",
}
@Article{Randic:2013:VES,
author = "Milan Randi{\'c}",
title = "Very efficient search for nucleotide alignments",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "2",
pages = "77--82",
day = "15",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23105",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:12 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Sep 2012",
}
@Article{Uejima:2013:GOF,
author = "Yutaka Uejima and Ryo Maezono",
title = "{GPGPU} for orbital function evaluation with a new
updating scheme",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "2",
pages = "83--94",
day = "15",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23106",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:12 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Sep 2012",
}
@Article{Zhao:2013:FPC,
author = "Yutong Zhao and Fu Kit Sheong and Jian Sun and Pedro
Sander and Xuhui Huang",
title = "A fast parallel clustering algorithm for molecular
simulation trajectories",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "2",
pages = "95--104",
day = "15",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23110",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:12 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Sep 2012",
}
@Article{Mach:2013:AMC,
author = "Paul Mach and Patrice Koehl",
title = "An analytical method for computing atomic contact
areas in biomolecules",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "2",
pages = "105--120",
day = "15",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23111",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:12 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Sep 2012",
}
@Article{Liu:2013:ADI,
author = "Yuan Liu and Jijun Zhao and Fengyu Li and Zhongfang
Chen",
title = "Appropriate description of intermolecular interactions
in the methane hydrates: an assessment of {DFT}
methods",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "2",
pages = "121--131",
day = "15",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23112",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:12 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Sep 2012",
}
@Article{Spill:2013:CRE,
author = "Yannick G. Spill and Guillaume Bouvier and Michael
Nilges",
title = "A convective replica-exchange method for sampling new
energy basins",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "2",
pages = "132--140",
day = "15",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23113",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:12 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See erratum \cite{Spill:2013:ECR}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Sep 2012",
}
@Article{Bushnell:2013:APH,
author = "Eric A. C. Bushnell and James W. Gauld",
title = "An assessment of pure, hybrid, meta, and hybrid-meta
{GGA} density functional theory methods for open-shell
systems: the case of the nonheme iron enzyme
{8R--LOX}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "2",
pages = "141--148",
day = "15",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23114",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:12 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Sep 2012",
}
@Article{Yamada:2013:VDE,
author = "Kenta Yamada and Nobuaki Koga",
title = "Variationally determined electronic states for the
theoretical analysis of intramolecular interaction.
{II}. {Qualitative} nature of the {P\bond{}O} bond in
phosphine oxides",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "2",
pages = "149--161",
day = "15",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23118",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:12 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Sep 2012",
}
@Article{Anonymous:2013:CIVc,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 3",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "3",
pages = "i--ii",
day = "30",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23226",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:14 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2012",
}
@Article{Anonymous:2013:CIIc,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 3",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "3",
pages = "iii--iv",
day = "30",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23227",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:14 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2012",
}
@Article{Zhong:2013:BST,
author = "Yang Zhong and Sandeep Patel",
title = "Binding structures of tri-{N}-acetyl-$ \beta
$-glucosamine in hen egg white lysozyme using molecular
dynamics with a polarizable force field",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "3",
pages = "163--174",
day = "30",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23109",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:14 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Oct 2012",
}
@Article{Evarestov:2013:BBN,
author = "Robert A. Evarestov and Andrei V. Bandura and Dmitrii
D. Kuruch",
title = "{BaTiO$_3$}-based nanolayers and nanotubes:
First-principles calculations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "3",
pages = "175--186",
day = "30",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23115",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:14 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Sep 2012",
}
@Article{Jambeck:2013:PAC,
author = "Joakim P. M. J{\"a}mbeck and Francesca Mocci and
Alexander P. Lyubartsev and Aatto Laaksonen",
title = "Partial atomic charges and their impact on the free
energy of solvation",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "3",
pages = "187--197",
day = "30",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23117",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:14 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Sep 2012",
}
@Article{Watanabe:2013:RDP,
author = "Hiroshi Watanabe and Marcus Elstner and Thomas
Steinbrecher",
title = "Rotamer decomposition and protein dynamics:
Efficiently analyzing dihedral populations from
molecular dynamics",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "3",
pages = "198--205",
day = "30",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23119",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:14 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Sep 2012",
}
@Article{Polestshuk:2013:AIA,
author = "Pavel M. Polestshuk",
title = "Accurate integration over atomic regions bounded by
zero-flux surfaces",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "3",
pages = "206--219",
day = "30",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23121",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:14 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Sep 2012",
}
@Article{Pfleger:2013:GLI,
author = "Christopher Pfleger and Sebastian Radestock and Elena
Schmidt and Holger Gohlke",
title = "Global and local indices for characterizing
biomolecular flexibility and rigidity",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "3",
pages = "220--233",
day = "30",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23122",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:14 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Sep 2012",
}
@Article{Porta:2013:EEL,
author = "Josep M. Porta and L{\'e}onard Jaillet",
title = "Exploring the energy landscapes of flexible molecular
loops using higher-dimensional continuation",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "3",
pages = "234--244",
day = "30",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23128",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:14 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Sep 2012",
}
@Article{Roberts:2013:LMH,
author = "Elijah Roberts and John E. Stone and Zaida
Luthey-Schulten",
title = "Lattice microbes: High-performance stochastic
simulation method for the reaction-diffusion master
equation",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "3",
pages = "245--255",
day = "30",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23130",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:14 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Sep 2012",
}
@Article{Illingworth:2013:ESS,
author = "Christopher J. R. Illingworth and Sree V. Chintapalli
and Stefano A. Serapian and Andrew D. Miller and Vaclav
Veverka and Mark D. Carr and Christopher A. Reynolds",
title = "Erratum: {The statistical significance of selected
sense--antisense peptide interactions [J. Comp. Chem.
{\bf 33}, 1440--1447]}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "3",
pages = "256--256",
day = "30",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23116",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:14 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Illingworth:2012:SSS}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Sep 2012",
}
@Article{Antoniotti:2013:EGP,
author = "Paola Antoniotti and Elena Bottizzo and Stefano
Borocci and Maria Giordani and Felice Grandinetti",
title = "Erratum: {Gas-phase reactions of SiH$_n^+$ ($ n = 1, 2
$ ) with NF$_3$: a computational investigation on the
detailed mechanistic aspects [J. Comp. Chem. {\bf 33},
1918--1926]}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "3",
pages = "257--257",
day = "30",
month = jan,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23120",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:14 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Antoniotti:2012:GPR}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Sep 2012",
}
@Article{Anonymous:2013:CIVd,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 4",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "4",
pages = "i--ii",
day = "5",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23232",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:16 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2013",
}
@Article{Anonymous:2013:CIId,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 4",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "4",
pages = "iii--iv",
day = "5",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23233",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:16 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2013",
}
@Article{Barigye:2013:RFH,
author = "Stephen J. Barigye and Yovani Marrero-Ponce and Yoan
Mart{\'\i}nez-L{\'o}pez and Francisco Torrens and Luis
Manuel Artiles-Mart{\'\i}nez and Ricardo W. Pino-Urias
and Oscar Mart{\'\i}nez-Santiago",
title = "Relations frequency hypermatrices in mutual,
conditional and joint entropy-based information
indices",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "4",
pages = "259--274",
day = "5",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23123",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:16 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Sep 2012",
}
@Article{Baranowska-Laczkowska:2013:NBS,
author = "Angelika Baranowska-{\L}{\k{a}}czkowska and Berta
Fern{\'a}ndez and Robert Zale{\'s}ny",
title = "New basis sets for the evaluation of
interaction-induced electric properties in
hydrogen-bonded complexes",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "4",
pages = "275--283",
day = "5",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23124",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:16 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Sep 2012",
}
@Article{Yang:2013:CTS,
author = "Li Yang and Alauddin Ahmed and Stanley I. Sandler",
title = "Comparison of two simulation methods to compute
solvation free energies and partition coefficients",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "4",
pages = "284--293",
day = "5",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23127",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:16 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Oct 2012",
}
@Article{PiEkos:2013:TDD,
author = "{\L}ukasz Pi{\k{E}}ko{\'s} and Mariusz Pawe{\l}
Mitoraj",
title = "Theoretical description of dihydrogen\slash hydride
and trihydride molybdocene complexes: an insight from
static and molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "4",
pages = "294--304",
day = "5",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23129",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:16 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Sep 2012",
}
@Article{Liu:2013:EFA,
author = "Hongguang Liu and Jin Yong Lee",
title = "Electric field assisted oxygen removal from the basal
plane of the graphitic material",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "4",
pages = "305--310",
day = "5",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23131",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:16 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Sep 2012",
}
@Article{Huang:2013:NSD,
author = "Sheng-You Huang and Xiaoqin Zou",
title = "A nonredundant structure dataset for benchmarking
protein-{RNA} computational docking",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "4",
pages = "311--318",
day = "5",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23149",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:16 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Oct 2012",
}
@Article{Popov:2013:SNU,
author = "Alexander V. Popov and Yury N. Vorobjev and Dmitry O.
Zharkov",
title = "Software News and Updates: {MDTRA}: a molecular
dynamics trajectory analyzer with a graphical user
interface",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "4",
pages = "319--325",
day = "5",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23135",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:16 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Oct 2012",
}
@Article{Ouyang:2013:SNU,
author = "Xuchang Ouyang and Shuo Zhou and Chinh Tran To Su and
Zemei Ge and Runtao Li and Chee Keong Kwoh",
title = "Software News and Updates: {CovalentDock}: Automated
covalent docking with parameterized covalent linkage
energy estimation and molecular geometry constraints",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "4",
pages = "326--336",
day = "5",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23136",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:16 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Oct 2012",
}
@Article{Anonymous:2013:CIVe,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 5",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "5",
pages = "i--ii",
day = "15",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23239",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:18 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jan 2013",
}
@Article{Anonymous:2013:CIIe,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 5",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "5",
pages = "iii--iv",
day = "15",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23240",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:18 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jan 2013",
}
@Article{Malyszek:2013:AIP,
author = "Pawe{\l} Ma{\l}yszek and Jacek Koput",
title = "Accurate {Ab} initio potential energy surface and
vibration-rotation energy levels of hydrogen peroxide",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "5",
pages = "337--345",
day = "15",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23137",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:18 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Oct 2012",
}
@Article{Erba:2013:ADS,
author = "Alessandro Erba and Matteo Ferrabone and Roberto
Orlando and Roberto Dovesi",
title = "Accurate dynamical structure factors from ab initio
lattice dynamics: the case of crystalline silicon",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "5",
pages = "346--354",
day = "15",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23138",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:18 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2012",
}
@Article{Astray:2013:EFP,
author = "Gonzalo Astray and Juan F. G{\'a}lvez and Juan C.
Mejuto and Oscar A. Moldes and Iago Montoya",
title = "Esters flash point prediction using artificial neural
networks",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "5",
pages = "355--359",
day = "15",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23139",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:18 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Sep 2012",
}
@Article{Liu:2013:MRT,
author = "Hongmei Liu and Hongbo Wang and Jianwei Zhao and
Manabu Kiguchi",
title = "Molecular rectification in triangularly shaped
graphene nanoribbons",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "5",
pages = "360--365",
day = "15",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23142",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:18 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2012",
}
@Article{Kessler:2013:PVS,
author = "Ji{\v{r}}{\'\i} Kessler and Martin
Dra{\v{c}}{\'\i}nsk{\'y} and Petr Bou{\v{r}}",
title = "Parallel variable selection of molecular dynamics
clusters as a tool for calculation of spectroscopic
properties",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "5",
pages = "366--371",
day = "15",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23143",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:18 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Oct 2012",
}
@Article{Wang:2013:HWM,
author = "Binju Wang and Zexing Cao",
title = "How water molecules modulate the hydration of {CO$_2$}
in water solution: Insight from the cluster-continuum
model calculations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "5",
pages = "372--378",
day = "15",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23144",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:18 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Oct 2012",
}
@Article{Singh:2013:REL,
author = "Raman K. Singh and Takao Tsuneda",
title = "Reaction energetics on long-range corrected density
functional theory: {Diels--Alder} reactions",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "5",
pages = "379--386",
day = "15",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23145",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:18 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Oct 2012",
}
@Article{Lin:2013:CRS,
author = "Zhixiong Lin and Wilfred F. van Gunsteren",
title = "On the choice of a reference state for one-step
perturbation calculations between polar and nonpolar
molecules in a polar environment",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "5",
pages = "387--393",
day = "15",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23146",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:18 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2012",
}
@Article{Kadam:2013:SPN,
author = "Shantanu Kadam and Kumar Vanka",
title = "Solving the problem of negative populations in
approximate accelerated stochastic simulations using
the representative reaction approach",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "5",
pages = "394--404",
day = "15",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23158",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:18 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2012",
}
@Article{Vanpoucke:2013:EHB,
author = "Danny E. P. Vanpoucke and Patrick Bultinck and Isabel
{Van Driessche}",
title = "Extending {Hirshfeld-I} to bulk and periodic
materials",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "5",
pages = "405--417",
day = "15",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23088",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:18 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See comment \cite{Manz:2013:LEC} and reply
\cite{Vanpoucke:2013:LER}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Aug 2012",
}
@Article{Manz:2013:LEC,
author = "Thomas A. Manz",
title = "Letters to the {Editor}: Comment on {``Extending
Hirshfeld-I to bulk and periodic materials''}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "5",
pages = "418--421",
day = "15",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23191",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:18 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Vanpoucke:2013:EHB,Vanpoucke:2013:LER}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Dec 2012",
}
@Article{Vanpoucke:2013:LER,
author = "Danny E. P. Vanpoucke and Isabel {Van Driessche} and
Patrick Bultinck",
title = "Letters to the {Editor}: Reply to {`Comment on
``Extending Hirshfeld-I to bulk and periodic
materials'''}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "5",
pages = "422--427",
day = "15",
month = feb,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23193",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:18 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Vanpoucke:2013:EHB,Manz:2013:LEC}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Dec 2012",
}
@Article{Anonymous:2013:CIVf,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 6",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "6",
pages = "i--ii",
day = "5",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23252",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:20 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Feb 2013",
}
@Article{Anonymous:2013:CIIf,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 6",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "6",
pages = "iii--iv",
day = "5",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23253",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:20 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Feb 2013",
}
@Article{Lee:2013:NBO,
author = "Louis P. Lee and Daniel J. Cole and Mike C. Payne and
Chris-Kriton Skylaris",
title = "Natural bond orbital analysis in the {ONETEP} code:
Applications to large protein systems",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "6",
pages = "429--444",
day = "5",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23150",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:20 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Oct 2012",
}
@Article{Chitsaz:2013:GHR,
author = "Mohsen Chitsaz and Stephen L. Mayo",
title = "{GRID}: a high-resolution protein structure refinement
algorithm",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "6",
pages = "445--450",
day = "5",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23151",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:20 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Oct 2012",
}
@Article{Peintinger:2013:CGB,
author = "Michael F. Peintinger and Daniel Vilela Oliveira and
Thomas Bredow",
title = "Consistent {Gaussian} basis sets of triple-zeta
valence with polarization quality for solid-state
calculations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "6",
pages = "451--459",
day = "5",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23153",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:20 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Oct 2012",
}
@Article{Pipek:2013:EPR,
author = "J{\'a}nos Pipek and Szilvia Nagy",
title = "An economic prediction of refinement coefficients in
wavelet-based adaptive methods for electron structure
calculations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "6",
pages = "460--465",
day = "5",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23154",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:20 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Oct 2012",
}
@Article{Yang:2013:RNI,
author = "Jack Yang and Mark P. Waller",
title = "Revealing noncovalent interactions in quantum
crystallography: Taurine revisited",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "6",
pages = "466--470",
day = "5",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23155",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:20 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Oct 2012",
}
@Article{Neogi:2013:SSA,
author = "Soumya Ganguly Neogi and Pinaki Chaudhury",
title = "Structure and spectroscopic aspects of water-halide
ion clusters: a study based on a conjunction of
stochastic and quantum chemical methods",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "6",
pages = "471--491",
day = "5",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23156",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:20 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Oct 2012",
}
@Article{Bosson:2013:BAQ,
author = "Ma{\"e}l Bosson and Sergei Grudinin and Stephane
Redon",
title = "Block-adaptive quantum mechanics: an adaptive
divide-and-conquer approach to interactive quantum
chemistry",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "6",
pages = "492--504",
day = "5",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23157",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:20 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Oct 2012",
}
@Article{Marques:2013:DIG,
author = "Jorge M. C. Marques and Francisco B. Pereira",
title = "A detailed investigation on the global minimum
structures of mixed rare-gas clusters: Geometry,
energetics, and site occupancy",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "6",
pages = "505--517",
day = "5",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23161",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:20 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Oct 2012",
}
@Article{Jenkins:2013:SNU,
author = "David D. Jenkins and Jason B. Harris and Elizabeth E.
Howell and Robert J. Hinde and Jerome Baudry",
title = "Software News and Updates: {STAAR}: Statistical
analysis of aromatic rings",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "6",
pages = "518--522",
day = "5",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23164",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:20 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Oct 2012",
}
@Article{Anonymous:2013:CIVg,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 7",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "7",
pages = "i--ii",
day = "15",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23260",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2013",
}
@Article{Anonymous:2013:CIIg,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 7",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "7",
pages = "iii--iv",
day = "15",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23261",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2013",
}
@Article{Kaushik:2013:SDS,
author = "Ananth P. Kaushik and Paulette Clancy",
title = "Solvent-driven symmetry of self-assembled nanocrystal
superlattices --- a computational study",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "7",
pages = "523--532",
day = "15",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23152",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Oct 2012",
}
@Article{Rybkin:2013:IDE,
author = "Vladimir V. Rybkin and Anton O. Simakov and Vebj{\o}rn
Bakken and Simen Reine and Thomas Kj{\ae}rgaard and
Trygve Helgaker and Einar Uggerud",
title = "Insights into the dynamics of evaporation and proton
migration in protonated water clusters from large-scale
{Born--Oppenheimer} direct dynamics",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "7",
pages = "533--544",
day = "15",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23162",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Oct 2012",
}
@Article{Ng:2013:RCC,
author = "Maggie Ng and Daniel K. W. Mok and Edmond P. F. Lee
and John M. Dyke",
title = "Rate coefficients of the {CF$_3$CHFCF$_3$ $+$ H $
\rightarrow $ CF$_3$CFCF$_3$ $+$ H$_2$} reaction at
different temperatures calculated by transition state
theory with ab initio and {DFT} reaction paths",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "7",
pages = "545--557",
day = "15",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23163",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Nov 2012",
}
@Article{Smith:2013:CSE,
author = "Shelley A. Smith and Karen E. Hand and Melissa L. Love
and Glake Hill and David H. Magers",
title = "Conventional strain energies of azetidine and
phosphetane: Can density functional theory yield
reliable results?",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "7",
pages = "558--565",
day = "15",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23165",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Oct 2012",
}
@Article{Wang:2013:AEM,
author = "Jia-Nan Wang and Jun-Ling Jin and Yun Geng and
Shi-Ling Sun and Hong-Liang Xu and Ying-Hua Lu and
Zhong-Min Su",
title = "An accurate and efficient method to predict the
electronic excitation energies of {BODIPY} fluorescent
dyes",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "7",
pages = "566--575",
day = "15",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23168",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Nov 2012",
}
@Article{Perrin:2013:CSR,
author = "Bradley Scott {Perrin Jr.} and Shuqiang Niu and
Toshiko Ichiye",
title = "Calculating standard reduction potentials of
{[4Fe--4S]} proteins",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "7",
pages = "576--582",
day = "15",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23169",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Nov 2012",
}
@Article{Zheng:2013:WPP,
author = "Mingyue Zheng and Yanlian Li and Bing Xiong and
Hualiang Jiang and Jingkang Shen",
title = "Water {PMF} for predicting the properties of water
molecules in protein binding site",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "7",
pages = "583--592",
day = "15",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23170",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Nov 2012",
}
@Article{Shim:2013:AXA,
author = "Jihyun Shim and Xiao Zhu and Robert B. Best and
Alexander D. {MacKerell Jr.}",
title = "(Ala){$_4$} {-X-(Ala)$_4$} as a model system for the
optimization of the $\chi_1$ and $\chi_2$ amino acid
side-chain dihedral empirical force field parameters",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "7",
pages = "593--603",
day = "15",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23178",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Nov 2012",
}
@Article{He:2013:SNU,
author = "Yuye He and Chin Yee Liew and Nitin Sharma and Sze
Kwang Woo and Yi Ting Chau and Chun Wei Yap",
title = "Software News and Updates: {PaDEL-DDPredictor}:
Open-source software for {PD-PK-T} prediction",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "7",
pages = "604--610",
day = "15",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23173",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Nov 2012",
}
@Article{Anonymous:2013:CIVh,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 8",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "8",
pages = "i--ii",
day = "30",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23258",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:24 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Feb 2013",
}
@Article{Anonymous:2013:CIIh,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 8",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "8",
pages = "iii--iv",
day = "30",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23259",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:24 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Feb 2013",
}
@Article{dosSantos:2013:PAF,
author = "Marcus V. P. dos Santos and Eduardo C. Aguiar and
Jo{\~a}o Bosco P. da Silva and Ricardo L. Longo",
title = "{PICVib}: an accurate, fast, and simple procedure to
investigate selected vibrational modes at high
theoretical levels",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "8",
pages = "611--621",
day = "30",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23166",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:24 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Nov 2012",
}
@Article{Itoh:2013:CRE,
author = "Satoru G. Itoh and Hisashi Okumura",
title = "{Coulomb} replica-exchange method: Handling
electrostatic attractive and repulsive forces for
biomolecules",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "8",
pages = "622--639",
day = "30",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23167",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:24 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Nov 2012",
}
@Article{Ma:2013:FES,
author = "Ning Ma and Ying-Hua Chung and Arjan van der Vaart",
title = "Free energy simulation of helical transitions",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "8",
pages = "640--645",
day = "30",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23174",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:24 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Nov 2012",
}
@Article{Kovacevic:2013:TSM,
author = "Goran Kovacevic and Aleksandar Sabljic",
title = "Theoretical study on the mechanism and kinetics of
addition of hydroxyl radicals to fluorobenzene",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "8",
pages = "646--655",
day = "30",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23175",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:24 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Nov 2012",
}
@Article{Hnyk:2013:CCC,
author = "Drahom{\'\i}r Hnyk and Elambalassery G. Jayasree",
title = "Cationic {Closo}-carboranes 2. {Do} computed
$^{11}${B} and $^{13}${C} {NMR} chemical shifts support
their experimental availability?",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "8",
pages = "656--661",
day = "30",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23176",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:24 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Nov 2012",
}
@Article{Saha:2013:HPD,
author = "Soumen Saha and Rituparna Bhattacharjee and Ram Kinkar
Roy",
title = "Hardness potential derivatives and their relation to
{Fukui} indices",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "8",
pages = "662--672",
day = "30",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23177",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:24 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Nov 2012",
}
@Article{Zhang:2013:ICA,
author = "Jian-Dong Zhang and Shu-Jin Li and Fu-Ming Tao",
title = "Ab initio calculations of the {Ar}--ethane
intermolecular potential energy surface using bond
function basis sets",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "8",
pages = "673--680",
day = "30",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23179",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:24 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Nov 2012",
}
@Article{Rodriguez:2013:EMC,
author = "Juan I. Rodr{\'\i}guez",
title = "An efficient method for computing the {QTAIM} topology
of a scalar field: the electron density case",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "8",
pages = "681--686",
day = "30",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23180",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:24 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Nov 2012",
}
@Article{Thomas:2013:PGF,
author = "Dennis G. Thomas and Jaehun Chun and Zhan Chen and
Guowei Wei and Nathan A. Baker",
title = "Parameterization of a geometric flow implicit
solvation model",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "8",
pages = "687--695",
day = "30",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23181",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:24 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Dec 2012",
}
@Article{Szatylowicz:2013:CSP,
author = "Halina Szaty{\l}owicz and Tadeusz M. Krygowski and
C{\'e}lia Fonseca Guerra and F. Matthias Bickelhaupt",
title = "Complexes of 4-substituted phenolates with {HF} and
{HCN}: Energy decomposition and electronic structure
analyses of hydrogen bonding",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "8",
pages = "696--705",
day = "30",
month = mar,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23182",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:24 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Nov 2012",
}
@Article{Anonymous:2013:CIVi,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 9",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "9",
pages = "i--ii",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23268",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:26 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Feb 2013",
}
@Article{Anonymous:2013:CIIi,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 9",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "9",
pages = "iii--iv",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23269",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:26 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Feb 2013",
}
@Article{Real:2013:FIA,
author = "Florent R{\'e}al and Michael Trumm and Bernd
Schimmelpfennig and Michel Masella and Val{\'e}rie
Vallet",
title = "Further insights in the ability of classical
nonadditive potentials to model actinide ion--water
interactions",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "9",
pages = "707--719",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23184",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:26 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Dec 2012",
}
@Article{Casanova:2013:EIR,
author = "David Casanova",
title = "Efficient implementation of restricted active space
configuration interaction with the hole and particle
approximation",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "9",
pages = "720--730",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23188",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:26 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Dec 2012",
}
@Article{Yuzlenko:2013:MPN,
author = "Olga Yuzlenko and Themis Lazaridis",
title = "Membrane protein native state discrimination by
implicit membrane models",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "9",
pages = "731--738",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23189",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:26 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Dec 2012",
}
@Article{Xiang:2013:VBM,
author = "Jin Yu Xiang and Jay W. Ponder",
title = "A valence bond model for aqueous {Cu(II)} and {Zn(II)}
ions in the {AMOEBA} polarizable force field",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "9",
pages = "739--749",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23190",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:26 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Dec 2012",
}
@Article{Nowosielski:2013:MTC,
author = "Marcin Nowosielski and Marcin Hoffmann and Aneta Kuron
and Ma{\l}gorzata Korycka-Machala and Jaros{\l}aw
Dziadek",
title = "The {MM2QM} tool for combining docking, molecular
dynamics, molecular mechanics, and quantum mechanics",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "9",
pages = "750--756",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23192",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:26 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Dec 2012",
}
@Article{Chang:2013:AAC,
author = "Jia-Lin Chang and Cyong-Huei Huang and Sue-Chang Chen
and Tsung-Hao Yin and Yi-Tsung Chen",
title = "An analytical approach for computing {Franck--Condon}
integrals of harmonic oscillators with arbitrary
dimensions",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "9",
pages = "757--765",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23194",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:26 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Dec 2012",
}
@Article{Carbo-Dorca:2013:NQS,
author = "Ramon Carb{\'o}-Dorca",
title = "Notes on quantitative structure--property
relationships {(QSPR)}, part 3: Density functions
origin shift as a source of quantum {QSPR} algorithms
in molecular spaces",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "9",
pages = "766--779",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23198",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:26 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Dec 2012",
}
@Article{Viciano:2013:NIE,
author = "Ignacio Viciano and Slawomir Berski and Sergio
Mart{\'\i} and Juan Andr{\'e}s",
title = "New insight into the electronic structure of
iron({IV})-oxo porphyrin compound {I}. {A} quantum
chemical topological analysis",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "9",
pages = "780--789",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23201",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:26 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Dec 2012",
}
@Article{Minovski:2013:CBM,
author = "Nikola Minovski and Andrej Perdih and Marjana Novic
and Tom Solmajer",
title = "Cluster-based molecular docking study for in silico
identification of novel 6-fluoroquinolones as potential
inhibitors against mycobacterium tuberculosis",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "9",
pages = "790--801",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23205",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Mar 6 06:09:26 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Dec 2012",
}
@Article{Anonymous:2013:CIVj,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 10",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "10",
pages = "i--ii",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23274",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:52 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Mar 2013",
}
@Article{Anonymous:2013:CIIj,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 10",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "10",
pages = "iii--iv",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23275",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:52 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Mar 2013",
}
@Article{Shkurti:2013:ACG,
author = "Ardita Shkurti and Mario Orsi and Enrico Macii and
Elisa Ficarra and Andrea Acquaviva",
title = "Acceleration of coarse grain molecular dynamics on
{GPU} architectures",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "10",
pages = "803--818",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23183",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:52 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Dec 2012",
}
@Article{Baranowska-Laczkowska:2013:PLR,
author = "Angelika Baranowska-{\L}{\k{a}}czkowska and Wojciech
Bartkowiak and Robert W. G{\'o}ra and Filip
Paw{\l}owski and Robert Zale{\'s}ny",
title = "On the performance of long-range-corrected density
functional theory and reduced-size polarized {LPol-$n$}
basis sets in computations of electric dipole
(hyper)polarizabilities of $ \pi $-conjugated
molecules",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "10",
pages = "819--826",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23197",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:52 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Dec 2012",
}
@Article{Schutt:2013:SFT,
author = "Ole Sch{\"u}tt and Daniel Sebastiani",
title = "Spectroscopic fingerprints of toroidal nuclear quantum
delocalization via ab initio path integral
simulations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "10",
pages = "827--835",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23206",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:52 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Dec 2012",
}
@Article{Simonson:2013:SGM,
author = "Thomas Simonson and Priyadarshi Satpati",
title = "Simulating {GTP:Mg} and {GDP:Mg} with a simple force
field: a structural and thermodynamic analysis",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "10",
pages = "836--846",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23207",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:52 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Dec 2012",
}
@Article{Zeng:2013:NSR,
author = "Juan Zeng and LiLi Duan and John Z. H. Zhang and Ye
Mei",
title = "A numerically stable restrained electrostatic
potential charge fitting method",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "10",
pages = "847--853",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23208",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:52 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Dec 2012",
}
@Article{Ferenczy:2013:CWFa,
author = "Gy{\"o}rgy G. Ferenczy",
title = "Calculation of wave-functions with frozen orbitals in
mixed quantum mechanics\slash molecular mechanics
methods. {Part I}. {Application} of the {Huzinaga}
equation",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "10",
pages = "854--861",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23210",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:52 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Dec 2012",
}
@Article{Ferenczy:2013:CWFb,
author = "Gy{\"o}rgy G. Ferenczy",
title = "Calculation of wave-functions with frozen orbitals in
mixed quantum mechanics\slash molecular mechanics
methods. {II}. {Application} of the local basis
equation",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "10",
pages = "862--869",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23209",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:52 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Jan 2013",
}
@Article{Kazaryan:2013:ADF,
author = "Andranik Kazaryan and Evert Jan Baerends",
title = "Assessment of density functional methods for reaction
energetics: {Iridium}-catalyzed water oxidation as case
study",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "10",
pages = "870--878",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23212",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:52 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Dec 2012",
}
@Article{Choi:2013:SBR,
author = "Yoonjoo Choi and Karl E. Griswold and Chris
Bailey-Kellogg",
title = "Structure-based redesign of proteins for minimal
{T}-cell epitope content",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "10",
pages = "879--891",
day = "5",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23213",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:52 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jan 2013",
}
@Article{Anonymous:2013:CIVk,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 11",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "11",
pages = "i--ii",
day = "30",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23289",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:54 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2013",
}
@Article{Anonymous:2013:CIIk,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 11",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "11",
pages = "iii--iv",
day = "30",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23290",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:54 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2013",
}
@Article{Knight:2013:AQA,
author = "Jennifer L. Knight and Joseph D. Yesselman and Charles
L. {Brooks III}",
title = "Assessing the quality of absolute hydration free
energies among {CHARMM}-compatible ligand
parameterization schemes",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "11",
pages = "893--903",
day = "30",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23199",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:54 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2013",
}
@Article{Wagner:2013:ATC,
author = "Jeffrey R. Wagner and Gouthaman S. Balaraman and
Michiel J. M. Niesen and Adrien B. Larsen and
Abhinandan Jain and Nagarajan Vaidehi",
title = "Advanced techniques for constrained internal
coordinate molecular dynamics",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "11",
pages = "904--914",
day = "30",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23200",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:54 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jan 2013",
}
@Article{Zhang:2013:MPI,
author = "Xiaohua Zhang and Sergio E. Wong and Felice C.
Lightstone",
title = "Message passing interface and multithreading hybrid
for parallel molecular docking of large databases on
petascale high performance computing machines",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "11",
pages = "915--927",
day = "30",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23214",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:54 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
https://www.math.utah.edu/pub/tex/bib/pvm.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jan 2013",
}
@Article{Buenker:2013:ABO,
author = "Robert J. Buenker and Heinz-Peter Liebermann and Yu
Zhang and Yong Wu and Lingling Yan and Chunhua Liu and
Yizhi Qu and Jianguo Wang",
title = "Adjustment of {Born--Oppenheimer} electronic wave
functions to simplify close coupling calculations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "11",
pages = "928--937",
day = "30",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23215",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:54 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jan 2013",
}
@Article{Scemama:2013:QMC,
author = "Anthony Scemama and Michel Caffarel and Emmanuel
Oseret and William Jalby",
title = "Quantum {Monte Carlo} for large chemical systems:
Implementing efficient strategies for petascale
platforms and beyond",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "11",
pages = "938--951",
day = "30",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23216",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:54 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Jan 2013",
}
@Article{Wu:2013:AEF,
author = "Heng-Qing Wu and Rong-Lin Zhong and Yu-He Kan and
Shi-Ling Sun and Min Zhang and Hong-Liang Xu and
Zhong-Min Su",
title = "After the electronic field: Structure, bonding, and
the first hyperpolarizability of {HArF}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "11",
pages = "952--957",
day = "30",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23220",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:54 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Jan 2013",
}
@Article{Kar:2013:LRCa,
author = "Rahul Kar and Jong-Won Song and Kimihiko Hirao",
title = "Long-range corrected functionals satisfy {Koopmans}'
theorem: Calculation of correlation and relaxation
energies",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "11",
pages = "958--964",
day = "30",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23222",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:54 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jan 2013",
}
@Article{Homeyer:2013:SNU,
author = "Nadine Homeyer and Holger Gohlke",
title = "Software News and Updates: {FEW}: a workflow tool for
free energy calculations of ligand binding",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "11",
pages = "965--973",
day = "30",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23218",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:54 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Jan 2013",
}
@Article{Yu:2013:SNU,
author = "Dong-Jun Yu and Jun Hu and Yan Huang and Hong-Bin Shen
and Yong Qi and Zhen-Min Tang and Jing-Yu Yang",
title = "Software News and Updates: {TargetATPsite}: a
template-free method for {ATP}-binding sites prediction
with residue evolution image sparse representation and
classifier ensemble",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "11",
pages = "974--985",
day = "30",
month = apr,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23219",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Apr 1 14:26:54 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Jan 2013",
}
@Article{Anonymous:2013:CIVl,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 12",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "12",
pages = "i--ii",
day = "5",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23294",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:22 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Apr 2013",
}
@Article{Anonymous:2013:CIIl,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 12",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "12",
pages = "iii--iv",
day = "5",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23295",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:22 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Apr 2013",
}
@Article{Kornobis:2013:ESS,
author = "Karina Kornobis and Neeraj Kumar and Piotr Lodowski
and Maria Jaworska and Piotr Piecuch and Jesse J. Lutz
and Bryan M. Wong and Pawel M. Kozlowski",
title = "Electronic structure of the {$ S_1 $} state in
methylcobalamin: {Insight} from {CASSCF\slash
MC-XQDPT2}, {EOM-CCSD}, and {TD-DFT} calculations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "12",
pages = "987--1004",
day = "5",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23204",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:22 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jan 2013",
}
@Article{Ren:2013:UEE,
author = "Yanliang Ren and Bo Chi and Osama Melhem and Ke Wei
and Lingling Feng and Yongjian Li and Xinya Han and
Ding Li and Ying Zhang and Jian Wan and Xin Xu and
Minghui Yang",
title = "Understanding the electronic energy transfer pathways
in the trimeric and hexameric aggregation state of
cyanobacteria phycocyanin within the framework of
f{\"o}rster theory",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "12",
pages = "1005--1012",
day = "5",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23221",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:22 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jan 2013",
}
@Article{Yoshizawa:2013:NSC,
author = "Terutaka Yoshizawa and Shigeyoshi Sakaki",
title = "{NMR} shielding constants of {CuX}, {AgX}, and {AuX (X
= F, Cl, Br, and I)} investigated by density functional
theory based on the {Douglas--Kroll--Hess
Hamiltonian}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "12",
pages = "1013--1023",
day = "5",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23224",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:22 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jan 2013",
}
@Article{deRuiter:2013:CTI,
author = "Anita de Ruiter and Stefan Boresch and Chris
Oostenbrink",
title = "Comparison of thermodynamic integration and
{Bennett}'s acceptance ratio for calculating relative
protein-ligand binding free energies",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "12",
pages = "1024--1034",
day = "5",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23229",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:22 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jan 2013",
}
@Article{Rohrmuller:2013:BOP,
author = "M. Rohrm{\"u}ller and S. Herres-Pawlis and M. Witte
and W. G. Schmidt",
title = "{Bis-{$ \mu $}-oxo} and $ \mu $-$ \eta^2 $:$ \eta^2
$-peroxo dicopper complexes studied within
(time-dependent) density-functional and many-body
perturbation theory",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "12",
pages = "1035--1045",
day = "5",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23230",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:22 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jan 2013",
}
@Article{Chen:2013:PPD,
author = "Zhanghui Chen and Xiangwei Jiang and Jingbo Li and
Shushen Li and Linwang Wang",
title = "{PDECO}: {Parallel} differential evolution for
clusters optimization",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "12",
pages = "1046--1059",
day = "5",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23235",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:22 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Mar 2013",
}
@Article{Ghosh:2013:EFP,
author = "Debashree Ghosh and Dmytro Kosenkov and Vitalii
Vanovschi and Joanna Flick and Ilya Kaliman and Yihan
Shao and Andrew T. B. Gilbert and Anna I. Krylov and
Lyudmila V. Slipchenko",
title = "Effective fragment potential method in {Q-CHEM}: a
guide for users and developers",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "12",
pages = "1060--1070",
day = "5",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23223",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:22 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2013",
}
@Article{Roy:2013:SNU,
author = "Kunal Roy and Pratim Chakraborty and Indrani Mitra and
Probir Kumar Ojha and Supratik Kar and Rudra Narayan
Das",
title = "Software News and Updates: Some case studies on
application of ``$ r_m^2 $'' metrics for judging
quality of quantitative structure--activity
relationship predictions: Emphasis on scaling of
response data",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "12",
pages = "1071--1082",
day = "5",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23231",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:22 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jan 2013",
}
@Article{Anonymous:2013:CIVm,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 13",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "13",
pages = "i--ii",
day = "15",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23301",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:23 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Apr 2013",
}
@Article{Anonymous:2013:CIIm,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 13",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "13",
pages = "iii--iv",
day = "15",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23302",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:23 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Apr 2013",
}
@Article{Coe:2013:MCC,
author = "Jeremy P. Coe and Daniel J. Taylor and Martin J.
Paterson",
title = "{Monte Carlo} configuration interaction applied to
multipole moments, ionisation energies and electron
affinities",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "13",
pages = "1083--1093",
day = "15",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23211",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:23 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jan 2013",
}
@Article{Sviatenko:2013:TSI,
author = "Liudmyla K. Sviatenko and Leonid Gorb and Frances C.
Hill and Jerzy Leszczynski",
title = "Theoretical study of ionization and one-electron
oxidation potentials of {N}-heterocyclic compounds",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "13",
pages = "1094--1100",
day = "15",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23228",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:23 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jan 2013",
}
@Article{Yang:2013:FPS,
author = "Rui Yang and Alistair P. Rendell",
title = "First principles study of gallium cleaning for
hydrogen-contaminated {$ \alpha $-Al$_2$O$_3$} (0001)
surfaces",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "13",
pages = "1101--1111",
day = "15",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23236",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:23 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Feb 2013",
}
@Article{Masella:2013:MCG,
author = "Michel Masella and Daniel Borgis and Philippe
Cuniasse",
title = "A multiscale coarse-grained polarizable solvent model
for handling long tail bulk electrostatics",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "13",
pages = "1112--1124",
day = "15",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23237",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:23 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Feb 2013",
}
@Article{ElHage:2013:CAM,
author = "Krystel {El Hage} and Jean-Philip Piquemal and Zeina
Hobaika and Richard G. Maroun and Nohad Gresh",
title = "Could an anisotropic molecular mechanics\slash
dynamics potential account for sigma hole effects in
the complexes of halogenated compounds?",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "13",
pages = "1125--1135",
day = "15",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23242",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:23 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Feb 2013",
}
@Article{Yao:2013:MDS,
author = "Xue X. Yao and Chang G. Ji and Dai Q. Xie and John Z.
H. Zhang",
title = "Molecular dynamics study of {DNA} binding by {INT-DBD}
under a polarized force field",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "13",
pages = "1136--1142",
day = "15",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23244",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:23 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Feb 2013",
}
@Article{Iype:2013:PRF,
author = "E. Iype and M. H{\"u}tter and A. P. J. Jansen and S.
V. Nedea and C. C. M. Rindt",
title = "Parameterization of a reactive force field using a
{Monte Carlo} algorithm",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "13",
pages = "1143--1154",
day = "15",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23246",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:23 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2013",
}
@Article{Kerber:2013:SNU,
author = "Torsten Kerber and Rachel Nathaniel Kerber and Xavier
Rozanska and Philippe Sautet and Paul Fleurat-Lessard",
title = "Software news and updates: {QMX}: a versatile
environment for hybrid calculations applied to the
grafting of {Al$_2$Cl$_3$Me$_3$} on a silica surface",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "13",
pages = "1155--1163",
day = "15",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23225",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:23 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jan 2013",
}
@Article{Chilton:2013:SNU,
author = "Nicholas F. Chilton and Russell P. Anderson and
Lincoln D. Turner and Alessandro Soncini and Keith S.
Murray",
title = "Software News and Updates: {PHI}: a powerful new
program for the analysis of anisotropic monomeric and
exchange-coupled polynuclear $d$- and $f$-block
complexes",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "13",
pages = "1164--1175",
day = "15",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23234",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:23 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Feb 2013",
}
@Article{Anonymous:2013:CIVn,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 14",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "14",
pages = "i--ii",
day = "30",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23313",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:26 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2013",
}
@Article{Anonymous:2013:CIIn,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 14",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "14",
pages = "iii--iv",
day = "30",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23314",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:26 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2013",
}
@Article{Herbers:2013:RGC,
author = "Claudia R. Herbers and Chunli Li and Nico F. A. van
der Vegt",
title = "Reviews: Grand challenges in quantum-classical
modeling of molecule--surface interactions",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "14",
pages = "1177--1188",
day = "30",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23247",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:26 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2013",
}
@Article{Bilbrey:2013:ELC,
author = "Jenna A. Bilbrey and Arianna H. Kazez and Jason
Locklin and Wesley D. Allen",
title = "Exact ligand cone angles",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "14",
pages = "1189--1197",
day = "30",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23217",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:26 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Feb 2013",
}
@Article{Nunes:2013:NAP,
author = "Sandra C. C. Nunes and P. Pinto and A. A. C. C. Pais",
title = "Nonrandom adsorption of polyelectrolyte chains on
finite regularly charged surfaces",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "14",
pages = "1198--1209",
day = "30",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23238",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:26 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Feb 2013",
}
@Article{Strobusch:2013:AHE,
author = "Daniel Strobusch and Mathias Nest and Christoph
Scheurer",
title = "The adaptive hierarchical expansion of the kinetic
energy operator",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "14",
pages = "1210--1217",
day = "30",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23241",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:26 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Apr 2013",
}
@Article{Imamura:2013:LCO,
author = "Yutaka Imamura and Rie Kobayashi and Hiromi Nakai",
title = "Linearity condition for orbital energies in density
functional theory {(III)}: {Benchmark} of total
energies",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "14",
pages = "1218--1225",
day = "30",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23243",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:26 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Feb 2013",
}
@Article{Balius:2013:GBM,
author = "Trent E. Balius and William J. Allen and Sudipto
Mukherjee and Robert C. Rizzo",
title = "Grid-based molecular footprint comparison method for
docking and de novo design: Application to {HIVgp41}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "14",
pages = "1226--1240",
day = "30",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23245",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:26 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Feb 2013",
}
@Article{Li:2013:PSS,
author = "Xinbi Li and Sergei Y. Ponomarev and Qina Sa and
Daniel L. Sigalovsky and George A. Kaminski",
title = "Polarizable simulations with second order interaction
model {(POSSIM)} force field: {Developing} parameters
for protein side-chain analogues",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "14",
pages = "1241--1250",
day = "30",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23248",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:26 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2013",
}
@Article{Chang:2013:PSF,
author = "Le Chang and Takeshi Ishikawa and Kazuo Kuwata and
Shoji Takada",
title = "Protein-specific force field derived from the fragment
molecular orbital method can improve protein--ligand
binding interactions",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "14",
pages = "1251--1257",
day = "30",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23250",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:26 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2013",
}
@Article{Schumann:2013:SES,
author = "Marcel Schumann and Roger S. Armen",
title = "Systematic and efficient side chain optimization for
molecular docking using a cheapest-path procedure",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "14",
pages = "1258--1269",
day = "30",
month = may,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23251",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:26 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2013",
}
@Article{Anonymous:2013:CIVo,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 15",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "15",
pages = "i--ii",
day = "5",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23318",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:27 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Apr 2013",
}
@Article{Anonymous:2013:CIIo,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 15",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "15",
pages = "iii--iv",
day = "5",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23319",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:27 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Apr 2013",
}
@Article{Wu:2013:PFB,
author = "Yao Wu and Xiaodong Dai and Niu Huang and Lifeng
Zhao",
title = "A partition function-based weighting scheme in force
field parameter development using ab initio calculation
results in global configurational space",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "15",
pages = "1271--1282",
day = "5",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23249",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:27 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2013",
}
@Article{Castro:2013:SMD,
author = "Maria Ana Castro and Adrian E. Roitberg and Fabio D.
Cukiernik",
title = "Simulation of mesogenic diruthenium tetracarboxylates:
{Development} of a force field for coordination
polymers of the {MMX} type",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "15",
pages = "1283--1290",
day = "5",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23254",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:27 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Feb 2013",
}
@Article{Adhikari:2013:STE,
author = "Kalipada Adhikari and Sudip Chattopadhyay and Barin
Kumar De and Amitava Sharma and Ranendu Kumar Nath and
Dhiman Sinha",
title = "Search of truncation of {$ (N - 1) $} electron basis
containing full connected triple excitations in
computing main and satellite ionization potentials via
{Fock}-space coupled cluster approach",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "15",
pages = "1291--1310",
day = "5",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23255",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:27 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See erratum \cite{Adhikari:2013:EST}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Mar 2013",
}
@Article{Hoyvik:2013:LHF,
author = "Ida-Marie H{\o}yvik and Branislav Jansik and Kasper
Kristensen and Poul J{\o}rgensen",
title = "Local {Hartree--Fock} orbitals using a three-level
optimization strategy for the energy",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "15",
pages = "1311--1320",
day = "5",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23256",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:27 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2013",
}
@Article{Casanova:2013:PAM,
author = "David Casanova and Pere Alemany and Andr{\'e}s Falceto
and Abel Carreras and Santiago Alvarez",
title = "Pseudosymmetry analysis of molecular orbitals",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "15",
pages = "1321--1331",
day = "5",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23257",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:27 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Feb 2013",
}
@Article{Jakobtorweihen:2013:CCM,
author = "Sven Jakobtorweihen and Thomas Ingram and Irina
Smirnova",
title = "Combination of {COSMOmic} and molecular dynamics
simulations for the calculation of membrane-water
partition coefficients",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "15",
pages = "1332--1340",
day = "5",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23262",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:27 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Feb 2013",
}
@Article{Remya:2013:WDF,
author = "Karunakaran Remya and Cherumuttathu H. Suresh",
title = "Which density functional is close to {CCSD} accuracy
to describe geometry and interaction energy of small
non-covalent dimers? {A} benchmark study using {\tt
gaussian09}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "15",
pages = "1341--1353",
day = "5",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23263",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:27 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2013",
}
@Article{Martins:2013:CAC,
author = "Silvia A. Martins and Sergio F. Sousa",
title = "Comparative assessment of computational methods for
the determination of solvation free energies in
alcohol-based molecules",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "15",
pages = "1354--1362",
day = "5",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23264",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Apr 30 15:06:27 MDT 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2013",
}
@Article{Anonymous:2013:CIVp,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 16",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "16",
pages = "i--ii",
day = "15",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23336",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:32 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 May 2013",
}
@Article{Anonymous:2013:CIIp,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 16",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "16",
pages = "iii--iv",
day = "15",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23337",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:32 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 May 2013",
}
@Article{Falklof:2013:MPA,
author = "Olle Falkl{\"o}f and Bo Durbeej",
title = "Modeling of phytochrome absorption spectra",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "16",
pages = "1363--1374",
day = "15",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23265",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:32 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2013",
}
@Article{Morishita:2013:FRF,
author = "Tetsuya Morishita and Satoru G. Itoh and Hisashi
Okumura and Masuhiro Mikami",
title = "On-the-fly reconstruction of free-energy profiles
using logarithmic mean-force dynamics",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "16",
pages = "1375--1384",
day = "15",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23267",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:32 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2013",
}
@Article{Zimmerman:2013:ADC,
author = "Paul M. Zimmerman",
title = "Automated discovery of chemically reasonable
elementary reaction steps",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "16",
pages = "1385--1392",
day = "15",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23271",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:32 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Mar 2013",
}
@Article{Schild:2013:MCR,
author = "Axel Schild and Beate Paulus",
title = "Multireference calculations for ring inversion and
double bond shifting in cyclooctatetraene",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "16",
pages = "1393--1397",
day = "15",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23273",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:32 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Mar 2013",
}
@Article{Garate:2013:FED,
author = "Jose Antonio Garate and Chris Oostenbrink",
title = "Free-energy differences between states with different
conformational ensembles",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "16",
pages = "1398--1408",
day = "15",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23276",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:32 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Mar 2013",
}
@Article{Randic:2013:CVMa,
author = "Milan Randi{\'c} and Marjana Novi{\v{c}} and Dejan
Plav{\v{s}}i{\'c}",
title = "Common vertex matrix: a novel characterization of
molecular graphs by counting",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "16",
pages = "1409--1419",
day = "15",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23300",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:32 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Apr 2013",
}
@Article{Waller:2013:SNU,
author = "Mark P. Waller and Thomas Dresselhaus and Jack Yang",
title = "Software News and Updates: {JACOB}: an enterprise
framework for computational chemistry",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "16",
pages = "1420--1428",
day = "15",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23272",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:32 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Apr 2013",
}
@Article{Glendening:2013:SNU,
author = "Eric D. Glendening and Clark R. Landis and Frank
Weinhold",
title = "Software News and Updates: {NBO 6.0}: {Natural} bond
orbital analysis program",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "16",
pages = "1429--1437",
day = "15",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23266",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:32 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See erratum \cite{Glendening:2013:ENN}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Mar 2013",
}
@Article{Anonymous:2013:CIVq,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 17",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "17",
pages = "i--ii",
day = "30",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23343",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:37 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2013",
}
@Article{Anonymous:2013:CIIq,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 17",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "17",
pages = "iii--iv",
day = "30",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23344",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:37 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2013",
}
@Article{Antol:2013:PPN,
author = "Ivana Antol",
title = "Photodeactivation paths in norbornadiene",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "17",
pages = "1439--1445",
day = "30",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23270",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:37 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Apr 2013",
}
@Article{Avramopoulos:2013:VLN,
author = "Aggelos Avramopoulos and Heribert Reis and Josep M.
Luis and Manthos G. Papadopoulos",
title = "On the vibrational linear and nonlinear optical
properties of compounds involving noble gas atoms:
{HXeOXeH}, {HXeOXeF}, and {FXeOXeF}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "17",
pages = "1446--1455",
day = "30",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23280",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:37 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Apr 2013",
}
@Article{Hoyvik:2013:PML,
author = "Ida-Marie H{\o}yvik and Branislav Jansik and Poul
J{\o}rgensen",
title = "{Pipek--Mezey} localization of occupied and virtual
orbitals",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "17",
pages = "1456--1462",
day = "30",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23281",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:37 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Apr 2013",
}
@Article{He:2013:MPB,
author = "Yi He and Lidia Prieto and Themis Lazaridis",
title = "Modeling peptide binding to anionic membrane pores",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "17",
pages = "1463--1475",
day = "30",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23282",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:37 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Apr 2013",
}
@Article{DeLaPierre:2013:UIM,
author = "Marco {De La Pierre} and C{\'e}dric Carteret and
Roberto Orlando and Roberto Dovesi",
title = "Use of ab initio methods for the interpretation of the
experimental {IR} reflectance spectra of crystalline
compounds",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "17",
pages = "1476--1485",
day = "30",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23283",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:37 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Apr 2013",
}
@Article{Merlot:2013:AEE,
author = "Patrick Merlot and Thomas Kj{\ae}rgaard and Trygve
Helgaker and Roland Lindh and Francesco Aquilante and
Simen Reine and Thomas Bondo Pedersen",
title = "Attractive electron--electron interactions within
robust local fitting approximations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "17",
pages = "1486--1496",
day = "30",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23284",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:37 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Apr 2013",
}
@Article{Mohammed:2013:FOF,
author = "Ahmed A. K. Mohammed and Peter A. Limacher and
Beno{\^\i}t Champagne",
title = "Finding optimal finite field strengths allowing for a
maximum of precision in the calculation of
polarizabilities and hyperpolarizabilities",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "17",
pages = "1497--1507",
day = "30",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23285",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:37 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Apr 2013",
}
@Article{Schwerdtfeger:2013:SNU,
author = "Peter Schwerdtfeger and Lukas Wirz and James Avery",
title = "Software News and Updates: Program {Fullerene}: a
software package for constructing and analyzing
structures of regular fullerenes",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "17",
pages = "1508--1526",
day = "30",
month = jun,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23278",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:37 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Apr 2013",
}
@Article{Anonymous:2013:CIVr,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 18",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "18",
pages = "i--ii",
day = "5",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23351",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jun 2013",
}
@Article{Anonymous:2013:CIIr,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 18",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "18",
pages = "iii--iv",
day = "5",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23352",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jun 2013",
}
@Article{Talipov:2013:CDN,
author = "Marat R. Talipov and Dmitry G. Khomyakov and Ming Xian
and Qadir K. Timerghazin",
title = "Computational design of {S}-nitrosothiol ``click''
reactions",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "18",
pages = "1527--1530",
day = "5",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23279",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Apr 2013",
}
@Article{Stepanek:2013:CMC,
author = "Petr {\v{S}}t{\v{e}}p{\'a}nek and Petr Bou{\v{r}}",
title = "Computation of magnetic circular dichroism by
sum-over-states summations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "18",
pages = "1531--1539",
day = "5",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23277",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Mar 2013",
}
@Article{Carvalho:2013:PMD,
author = "Alexandra T. P. Carvalho and Ana F. S. Teixeira and
Maria J. Ramos",
title = "Parameters for molecular dynamics simulations of
iron-sulfur proteins",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "18",
pages = "1540--1548",
day = "5",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23287",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2013",
}
@Article{Eisenberg:2013:RTG,
author = "Azaria Solomon Eisenberg and Laura J. Juszczak",
title = "Relating {Trp-Glu} dipeptide fluorescence to molecular
conformation: the role of the discrete chi 1 and chi 2
angles",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "18",
pages = "1549--1560",
day = "5",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23288",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Apr 2013",
}
@Article{Nicolini:2013:TQE,
author = "Paolo Nicolini and Diego Frezzato and Cristina Gellini
and Marco Bizzarri and Riccardo Chelli",
title = "Toward quantitative estimates of binding affinities
for protein--ligand systems involving large inhibitor
compounds: a steered molecular dynamics simulation
route",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "18",
pages = "1561--1576",
day = "5",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23286",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Apr 2013",
}
@Article{Bhatia:2013:EDT,
author = "Sonam Bhatia and Yogesh J. Malkhede and Prasad V.
Bharatam",
title = "Existence of dynamic tautomerism and divalent {N(I)}
character in {N}-(pyridin-2-yl)thiazol-2-amine",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "18",
pages = "1577--1588",
day = "5",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23293",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Apr 2013",
}
@Article{Lee:2013:DSC,
author = "Han Myoung Lee and Kwang S. Kim",
title = "Dynamics and structural changes of small water
clusters on ionization",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "18",
pages = "1589--1597",
day = "5",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23296",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Apr 2013",
}
@Article{Comba:2013:EFC,
author = "Peter Comba and Bodo Martin and Avik Sanyal",
title = "An efficient fluctuating charge model for transition
metal complexes",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "18",
pages = "1598--1608",
day = "5",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23297",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Apr 2013",
}
@Article{Spill:2013:ECR,
author = "Yannick G. Spill and Guillaume Bouvier and Michael
Nilges",
title = "Erratum: {A convective replica-exchange method for
sampling new energy basins}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "18",
pages = "1609--1609",
day = "5",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23291",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Spill:2013:CRE}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Apr 2013",
}
@Article{Anonymous:2013:CIVs,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 19",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "19",
pages = "i--ii",
day = "15",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23358",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:52 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jun 2013",
}
@Article{Anonymous:2013:CIIs,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 19",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "19",
pages = "iii--iv",
day = "15",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23359",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:52 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jun 2013",
}
@Article{Duan:2013:TCD,
author = "Yu-Ai Duan and Yun Geng and Hai-Bin Li and Jun-Ling
Jin and Yong Wu and Zhong-Min Su",
title = "Theoretical characterization and design of small
molecule donor material containing naphthodithiophene
central unit for efficient organic solar cells",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "19",
pages = "1611--1619",
day = "15",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23298",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:52 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Apr 2013",
}
@Article{Pang:2013:SEM,
author = "Xueqin Pang and Keli Han and Qiang Cui",
title = "A simple but effective modeling strategy for
structural properties of non-heme {Fe(II)} sites in
proteins: Test of force field models and application to
proteins in the {AlkB} family",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "19",
pages = "1620--1635",
day = "15",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23305",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:52 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 May 2013",
}
@Article{Rao:2013:NPL,
author = "Li Rao and Igor Ying Zhang and Wenping Guo and Li Feng
and Eric Meggers and Xin Xu",
title = "Nonfitting protein--ligand interaction scoring
function based on first-principles theoretical
chemistry methods: Development and application on
kinase inhibitors",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "19",
pages = "1636--1646",
day = "15",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23303",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:52 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2013",
}
@Article{Elenewski:2013:CPC,
author = "Justin E. Elenewski and John C. Hackett",
title = "Cytochrome {P450} compound {I} in the plane wave
pseudopotential framework: {GGA} electronic and
geometric structure of thiolate-ligated {iron(IV)--oxo}
porphyrin",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "19",
pages = "1647--1660",
day = "15",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23311",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:52 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2013",
}
@Article{Rai:2013:FAG,
author = "Brajesh K. Rai and Gregory A. Bakken",
title = "Fast and accurate generation of ab initio quality
atomic charges using nonparametric statistical
regression",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "19",
pages = "1661--1671",
day = "15",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23308",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:52 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 May 2013",
}
@Article{Sure:2013:CSB,
author = "Rebecca Sure and Stefan Grimme",
title = "Corrected small basis set {Hartree--Fock} method for
large systems",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "19",
pages = "1672--1685",
day = "15",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23317",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:52 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2013",
}
@Article{Li:2013:ADM,
author = "Yongqing Li and Jiuchuang Yuan and Maodu Chen and
Fengcai Ma and Mengtao Sun",
title = "Accurate double many-body expansion potential energy
surface by extrapolation to the complete basis set
limit and dynamics calculations for ground state of
{NH$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "19",
pages = "1686--1696",
day = "15",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23310",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:52 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 May 2013",
}
@Article{Boomsma:2013:SNU,
author = "Wouter Boomsma and Jes Frellsen and Tim Harder and
Sandro Bottaro and Kristoffer E. Johansson and Pengfei
Tian and Kasper St{\o}vgaard and Christian Andreetta
and Simon Olsson and Jan B. Valentin and Lubomir
D. Antonov and Anders S. Christensen and Mikael Borg
and Jan H. Jensen and Kresten Lindorff-Larsen and
Jesper Ferkinghoff-Borg and Thomas Hamelryck",
title = "Software News and Updates: {PHAISTOS}: a framework for
{Markov} chain {Monte Carlo} simulation and inference
of protein structure",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "19",
pages = "1697--1705",
day = "15",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23292",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:31:52 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Apr 2013",
}
@Article{Anonymous:2013:CIVt,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 20",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "20",
pages = "i--ii",
day = "30",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23373",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:02 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jun 2013",
}
@Article{Anonymous:2013:CIIt,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 20",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "20",
pages = "iii--iv",
day = "30",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23374",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:02 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jun 2013",
}
@Article{deCarvalho:2013:ICP,
author = "Ranieri V. de Carvalho and Daniel Lopez-Ferrer and
Katia S. Guimar{\~a}es and Roberto D. Lins",
title = "{IMSPeptider}: a computational peptide collision
cross-section area calculator based on a novel
molecular dynamics simulation protocol",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "20",
pages = "1707--1718",
day = "30",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23299",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:02 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Apr 2013",
}
@Article{Brasil:2013:MEA,
author = "Christiane Regina Soares Brasil and Alexandre Claudio
Botazzo Delbem and Fernando Lu{\'\i}s Barroso da
Silva",
title = "Multiobjective evolutionary algorithm with many tables
for purely ab initio protein structure prediction",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "20",
pages = "1719--1734",
day = "30",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23315",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:02 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 May 2013",
}
@Article{Lu:2013:QWP,
author = "Ruifeng Lu and Yunhui Wang and Kaiming Deng",
title = "Quantum wave packet and quasiclassical trajectory
studies of the reaction {H($^2$S) + CH(X$^2 \Pi $ ); $
v = 0 $, j = 1 $ \rightarrow $ C($^1$ D) + H$_2$ (X$^1
\Sigma $ g+)}: {Coriolis} coupling effects and
stereodynamics",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "20",
pages = "1735--1742",
day = "30",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23309",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:02 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2013",
}
@Article{Roberts:2013:DMD,
author = "Victoria A. Roberts and Elaine E. Thompson and Michael
E. Pique and Martin S. Perez and L. F. Ten Eyck",
title = "{DOT2}: {Macromolecular} docking with improved
biophysical models",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "20",
pages = "1743--1758",
day = "30",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23304",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:02 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2013",
}
@Article{Su:2013:ADX,
author = "Neil Qiang Su and Igor Ying Zhang and Xin Xu",
title = "Analytic derivatives for the {XYG3} type of doubly
hybrid density functionals: Theory, implementation, and
assessment",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "20",
pages = "1759--1774",
day = "30",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23312",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:02 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See erratum \cite{Su:2013:EAD}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2013",
}
@Article{Bulik:2013:PDF,
author = "Ireneusz W. Bulik and Robert Zale{\'s}ny and Wojciech
Bartkowiak and Josep M. Luis and Bernard Kirtman and
Gustavo E. Scuseria and Aggelos Avramopoulos and
Heribert Reis and Manthos G. Papadopoulos",
title = "Performance of density functional theory in computing
nonresonant vibrational (hyper)polarizabilities",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "20",
pages = "1775--1784",
day = "30",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23316",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:02 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2013",
}
@Article{Olson:2013:ARE,
author = "Mark A. Olson and Michael S. Lee",
title = "Application of replica exchange umbrella sampling to
protein structure refinement of nontemplate models",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "20",
pages = "1785--1793",
day = "30",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23325",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:02 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2013",
}
@Article{Rayne:2013:LEC,
author = "Sierra Rayne",
title = "Letters to the Editor: Comment on {``QSAR model
reproducibility and applicability: a case study of rate
constants of hydroxyl radical reaction models applied
to polybrominated diphenyl ethers and
(benzo-)triazoles''}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "20",
pages = "1794--1795",
day = "30",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23322",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:02 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Roy:2011:QMR,Gramatica:2013:LER}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2013",
}
@Article{Gramatica:2013:LER,
author = "Paola Gramatica and Simona Kovarich and Partha Pratim
Roy",
title = "Letters to the Editor: Reply to the comment of {S.
Rayne} on {``QSAR model reproducibility and
applicability: a case study of rate constants of
hydroxyl radical reaction models applied to
polybrominated diphenyl ethers and
(benzo-)triazoles''}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "20",
pages = "1796--1796",
day = "30",
month = jul,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23321",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:02 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Roy:2011:QMR,Rayne:2013:LEC}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2013",
}
@Article{Anonymous:2013:CIVu,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 21",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "21",
pages = "i--ii",
day = "5",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23378",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jun 2013",
}
@Article{Anonymous:2013:CIIu,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 21",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "21",
pages = "iii--iv",
day = "5",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23379",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jun 2013",
}
@Article{Beker:2013:LCP,
author = "Wiktor Beker and Karol M. Langner and Edyta
Dyguda-Kazimierowicz and Miko{\l}aj Feliks and W.
Andrzej Sokalski",
title = "Low cost prediction of relative stabilities of
hydrogen bonded complexes from atomic multipole moments
for overly short intermolecular distances",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "21",
pages = "1797--1799",
day = "5",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23326",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2013",
}
@Article{Lopez:2013:IPE,
author = "Rafael L{\'o}pez and Guillermo Ram{\'\i}rez and
Ignacio Ema and Jaime Fern{\'a}ndez Rico",
title = "Improved partition--expansion of two-center
distributions involving {Slater} functions",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "21",
pages = "1800--1809",
day = "5",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23306",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 May 2013",
}
@Article{Grebner:2013:PGT,
author = "Christoph Grebner and Lukas P. Pason and Bernd
Engels",
title = "{PathOpt} --- A global transition state search
approach: Outline of algorithm",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "21",
pages = "1810--1818",
day = "5",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23307",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 May 2013",
}
@Article{Franchini:2013:BFC,
author = "Mirko Franchini and Pierre Herman Theodoor Philipsen
and Lucas Visscher",
title = "The {Becke Fuzzy Cells Integration Scheme} in the
{Amsterdam Density Functional Program Suite}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "21",
pages = "1819--1827",
day = "5",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23323",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 May 2013",
}
@Article{Ishikawa:2013:XOA,
author = "Atsushi Ishikawa and Hiroshi Nakatsuji",
title = "{XPS} of oxygen atoms on {Ag(111)} and {Ag(110)}
surfaces: Accurate study with {SAC\slash SAC-CI}
combined with dipped adcluster model",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "21",
pages = "1828--1834",
day = "5",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23324",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2013",
}
@Article{Hellweg:2013:HCK,
author = "Arnim Hellweg",
title = "Heuristic control of kinetic energy in dynamic
reaction coordinate calculations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "21",
pages = "1835--1841",
day = "5",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23332",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2013",
}
@Article{Rybkin:2013:ICB,
author = "Vladimir V. Rybkin and Ulf Ekstr{\"o}m and Trygve
Helgaker",
title = "Internal-to-Cartesian back transformation of molecular
geometry steps using high-order geometric derivatives",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "21",
pages = "1842--1849",
day = "5",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23327",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2013",
}
@Article{Kandathil:2013:ATK,
author = "Shaun M. Kandathil and Timothy L. Fletcher and Yongna
Yuan and Joshua Knowles and Paul L. A. Popelier",
title = "Accuracy and tractability of a kriging model of
intramolecular polarizable multipolar electrostatics
and its application to histidine",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "21",
pages = "1850--1861",
day = "5",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23333",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 May 2013",
}
@Article{Hischenhuber:2013:SNU,
author = "Birgit Hischenhuber and Hans Havlicek and Jelena
Todoric and Sonja H{\"o}llrigl-Binder and Wolfgang
Schreiner and Bernhard Knapp",
title = "Software News and Updates: Differential geometric
analysis of alterations in {MH$ \alpha $}-helices",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "21",
pages = "1862--1879",
day = "5",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23328",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See corrigendum \cite{Hischenhuber:2013:CDG}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 May 2013",
}
@Article{Anonymous:2013:CIVv,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 22",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "22",
pages = "i--ii",
day = "15",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23388",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:16 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jul 2013",
}
@Article{Anonymous:2013:CIIv,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 22",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "22",
pages = "iii--iv",
day = "15",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23389",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:16 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jul 2013",
}
@Article{Moore:2013:HQP,
author = "Benjamin L. Moore and Lawrence A. Kelley and James
Barber and James W. Murray and James T. MacDonald",
title = "High-quality protein backbone reconstruction from
alpha carbons using {Gaussian} mixture models",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "22",
pages = "1881--1889",
day = "15",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23330",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:16 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 May 2013",
}
@Article{Standara:2013:NCS,
author = "Stanislav Standara and Petr Kulh{\'a}nek and Radek
Marek and Michal Straka",
title = "{$^{129}$Xe NMR} chemical shift in {Xe@C$_{60}$}
calculated at experimental conditions: Essential role
of the relativity, dynamics, and explicit solvent",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "22",
pages = "1890--1898",
day = "15",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23334",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:16 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2013",
}
@Article{Lin:2013:IVS,
author = "Zhixiong Lin and Wilfred F. van Gunsteren",
title = "Influence of variation of a side chain on the folding
equilibrium of a $ \beta $-peptide: Limitations of
one-step perturbation",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "22",
pages = "1899--1906",
day = "15",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23331",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:16 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 May 2013",
}
@Article{Sahu:2013:BAS,
author = "Chandan Sahu and Kaushik Sen and Srimanta Pakhira and
Bhaskar Mondal and Abhijit K. Das",
title = "Binding affinity of substituted
ureido-benzenesulfonamide ligands to the carbonic
anhydrase receptor: a theoretical study of enzyme
inhibition",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "22",
pages = "1907--1916",
day = "15",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23335",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:16 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 May 2013",
}
@Article{Nizovtsev:2013:ACH,
author = "Anton S. Nizovtsev",
title = "Activation of {C--H} bond in methane by {Pd} atom from
the bonding evolution theory perspective",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "22",
pages = "1917--1924",
day = "15",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23345",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:16 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jun 2013",
}
@Article{Dhingra:2013:HIH,
author = "Priyanka Dhingra and Bhyravabhotla Jayaram",
title = "A homology\slash ab initio hybrid algorithm for
sampling near-native protein conformations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "22",
pages = "1925--1936",
day = "15",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23339",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:16 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Jun 2013",
}
@Article{Vancoillie:2013:PMP,
author = "Steven Vancoillie and Micka{\"e}l G. Delcey and Roland
Lindh and Victor Vysotskiy and Per-{\AA}ke Malmqvist
and Valera Veryazov",
title = "Parallelization of a multiconfigurational perturbation
theory",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "22",
pages = "1937--1948",
day = "15",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23342",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:16 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jun 2013",
}
@Article{Li:2013:CDS,
author = "Chuan Li and Marharyta Petukh and Lin Li and Emil
Alexov",
title = "Continuous development of schemes for parallel
computing of the electrostatics in biological systems:
Implementation in {DelPhi}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "22",
pages = "1949--1960",
day = "15",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23340",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:16 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Jun 2013",
}
@Article{Baldovi:2013:SNU,
author = "Jos{\'e} J. Baldov{\'\i} and Salvador Cardona-Serra
and Juan M. Clemente-Juan and Eugenio Coronado and
Alejandro Gaita-Ari{\~n}o and Andrew Palii",
title = "Software News and Updates: {SIMPRE}: a software
package to calculate crystal field parameters, energy
levels, and magnetic properties on mononuclear
lanthanoid complexes based on charge distributions",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "22",
pages = "1961--1967",
day = "15",
month = aug,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23341",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:16 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jun 2013",
}
@Article{Anonymous:2013:CIVw,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 23",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "23",
pages = "i--ii",
day = "5",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23392",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jul 2013",
}
@Article{Anonymous:2013:CIIw,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 23",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "23",
pages = "iii--iv",
day = "5",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23393",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jul 2013",
}
@Article{Harano:2013:MAA,
author = "Yuichi Harano and Roland Roth and Shuntaro Chiba",
title = "A morphometric approach for the accurate solvation
thermodynamics of proteins and ligands",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "23",
pages = "1969--1974",
day = "5",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23348",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jun 2013",
}
@Article{Gotz:2013:PDF,
author = "Daniel A. G{\"o}tz and Rolf Sch{\"a}fer and Peter
Schwerdtfeger",
title = "The performance of density functional and
wavefunction-based methods for {$2$D} and {$3$D}
structures of {Au$_{10}$}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "23",
pages = "1975--1981",
day = "5",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23338",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 May 2013",
}
@Article{Yamada:2013:FPR,
author = "Takahiro Yamada and Donald K. Phelps and Adri C. T.
van Duin",
title = "First principle and {ReaxFF} molecular dynamics
investigations of formaldehyde dissociation on
{Fe(100)} surface",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "23",
pages = "1982--1996",
day = "5",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23320",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jun 2013",
}
@Article{Ren:2013:EEG,
author = "Yi Ren and Xi-Guang Wei and Si-Jia Ren and Kai-Chung
Lau and Ning-Bew Wong and Wai-Kee Li",
title = "The $ \alpha $-effect exhibited in gas-phase
{S$_N$2@N} and {S$_N$2@C} reactions",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "23",
pages = "1997--2005",
day = "5",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23356",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jun 2013",
}
@Article{Baranowska-Laczkowska:2013:OBS,
author = "Angelika Baranowska-{\L}{\k{a}}czkowska and Krzysztof
Z. {\L}{\k{a}}czkowski",
title = "The {ORP} basis set designed for optical rotation
calculations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "23",
pages = "2006--2013",
day = "5",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23347",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jun 2013",
}
@Article{Mitin:2013:PFM,
author = "Alexander V. Mitin",
title = "Polarization functions for the modified {m6-31G} basis
sets for atoms {Ga} through {Kr}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "23",
pages = "2014--2019",
day = "5",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23353",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jun 2013",
}
@Article{Rey-Villaverde:2013:HAT,
author = "Ringo Rey-Villaverde and Hubert Cybulski and Jes{\'u}s
R. Flores and Berta Fern{\'a}ndez",
title = "A high-accuracy theoretical study of the {CH$_n$P}
systems $ n = 1 $--$3$",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "23",
pages = "2020--2031",
day = "5",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23357",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jun 2013",
}
@Article{Du:2013:PEF,
author = "Likai Du and Jun Gao and Fuzhen Bi and Lili Wang and
Chengbu Liu",
title = "A polarizable ellipsoidal force field for halogen
bonds",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "23",
pages = "2032--2040",
day = "5",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23362",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jun 2013",
}
@Article{Suarez:2013:SNU,
author = "Ernesto Su{\'a}rez and Natalia D{\'\i}az and Jefferson
M{\'e}ndez and Dimas Su{\'a}rez",
title = "Software News and Updates: {CENCALC}: a computational
tool for conformational entropy calculations from
molecular simulations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "23",
pages = "2041--2054",
day = "5",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23350",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:22 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jun 2013",
}
@Article{Anonymous:2013:CIVx,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 24",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "24",
pages = "i--ii",
day = "15",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23406",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:30 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Aug 2013",
}
@Article{Anonymous:2013:CIIx,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 24",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "24",
pages = "iii--iv",
day = "15",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23407",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:30 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Aug 2013",
}
@Article{Hao:2013:CGB,
author = "Ge-Fei Hao and Sheng-Gang Yang and Guang-Fu Yang and
Chang-Guo Zhan",
title = "Computational gibberellin-binding channel discovery
unraveling the unexpected perception mechanism of
hormone signal by gibberellin receptor",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "24",
pages = "2055--2064",
day = "15",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23355",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:30 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jun 2013",
}
@Article{Tu:2013:PFE,
author = "Bin Tu and Minxin Chen and Yan Xie and Linbo Zhang and
Bob Eisenberg and Benzhuo Lu",
title = "A parallel finite element simulator for ion transport
through three-dimensional ion channel systems",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "24",
pages = "2065--2078",
day = "15",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23329",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:30 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jun 2013",
}
@Article{Sousa:2013:CAP,
author = "S{\'e}rgio F. Sousa and Gaspar R. P. Pinto and
Ant{\'o}nio J. M. Ribeiro and Jo{\~a}o T. S. Coimbra
and Pedro A. Fernandes and Maria Jo{\~a}o Ramos",
title = "Comparative analysis of the performance of commonly
available density functionals in the determination of
geometrical parameters for copper complexes",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "24",
pages = "2079--2090",
day = "15",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23349",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:30 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jun 2013",
}
@Article{Dardouri:2013:IDE,
author = "Riadh Dardouri and H{\'e}la Habli and Brahim Oujia and
Florent Xavier Gad{\'e}a",
title = "{Ab Initio Diabatic} energies and dipole moments of
the electronic states of {RbLi} molecule",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "24",
pages = "2091--2099",
day = "15",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23363",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:30 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jun 2013",
}
@Article{Feng:2013:MGM,
author = "Xin Feng and Kelin Xia and Zhan Chen and Yiying Tong
and Guo-Wei Wei",
title = "Multiscale geometric modeling of macromolecules {II}:
{Lagrangian} representation",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "24",
pages = "2100--2120",
day = "15",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23364",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:30 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Jun 2013",
}
@Article{Gramatica:2013:SNU,
author = "Paola Gramatica and Nicola Chirico and Ester Papa and
Stefano Cassani and Simona Kovarich",
title = "Software News and Updates: {QSARINS}: a new software
for the development, analysis, and validation of {QSAR
MLR} models",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "24",
pages = "2121--2132",
day = "15",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23361",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:30 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jun 2013",
}
@Article{Adhikari:2013:EST,
author = "Kalipada Adhikari and Sudip Chattopadhyay and Barin
Kumar De and Amitava Sharma and Ranendu Kumar Nath and
Dhiman Sinha",
title = "Erratum: {Search of truncation of $ (N - 1) $ electron
basis containing full connected triple excitations in
computing main and satellite ionization potentials via
Fock space coupled cluster approach}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "24",
pages = "2133--2133",
day = "15",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23360",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:30 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Adhikari:2013:STE}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jun 2013",
}
@Article{Glendening:2013:ENN,
author = "Eric D. Glendening and Clark R. Landis and Frank
Weinhold",
title = "Erratum: {NBO 6.0}: {Natural} bond orbital analysis
program",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "24",
pages = "2134--2134",
day = "15",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23366",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:30 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Glendening:2013:SNU}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jun 2013",
}
@Article{Anonymous:2013:CIVy,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 25",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "25",
pages = "i--ii",
day = "30",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23425",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:36 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Aug 2013",
}
@Article{Anonymous:2013:CIIy,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 25",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "25",
pages = "iii--iv",
day = "30",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23426",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:36 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Aug 2013",
}
@Article{Huang:2013:CAA,
author = "Jing Huang and Alexander D. {MacKerell Jr.}",
title = "{CHARMM36} all-atom additive protein force field:
{Validation} based on comparison to {NMR} data",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "25",
pages = "2135--2145",
day = "30",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23354",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:36 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jul 2013",
}
@Article{Rice:2013:EED,
author = "Betsy M. Rice and Edward F. C. Byrd",
title = "Evaluation of electrostatic descriptors for predicting
crystalline density",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "25",
pages = "2146--2151",
day = "30",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23369",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:36 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Jun 2013",
}
@Article{Yamamoto:2013:TPM,
author = "Shigeki Yamamoto and Petr Bou{\v{r}}",
title = "Transition polarizability model of induced resonance
{Raman} optical activity",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "25",
pages = "2152--2158",
day = "30",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23370",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:36 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jul 2013",
}
@Article{Boateng:2013:CTC,
author = "Henry A. Boateng and Robert Krasny",
title = "Comparison of treecodes for computing electrostatic
potentials in charged particle systems with disjoint
targets and sources",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "25",
pages = "2159--2167",
day = "30",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23371",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:36 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jul 2013",
}
@Article{Hill:2013:ABS,
author = "J. Grant Hill",
title = "Auxiliary basis sets for density-fitting second-order
{M{\o}ller--Plesset} perturbation theory: {Weighted}
core-valence correlation consistent basis sets for the
$ 4 d $ elements {Y--Pd}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "25",
pages = "2168--2177",
day = "30",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23372",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:36 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jul 2013",
}
@Article{Larsson:2013:GOP,
author = "Henrik R. Larsson and Adri C. T. van Duin and Bernd
Hartke",
title = "Global optimization of parameters in the reactive
force field {ReaxFF} for {SiOH}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "25",
pages = "2178--2189",
day = "30",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23382",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:36 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jul 2013",
}
@Article{Bachega:2013:SNU,
author = "Jos{\'e} Fernando R. Bachega and Lu{\'\i}s Fernando S.
M. Timmers and Lucas Assirati and Leonardo R. Bachega
and Martin J. Field and Troy Wymore",
title = "Software News and Updates: {GTKDynamo}: {A PyMOL}
plug-in for {QC\slash MM} hybrid potential
simulations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "25",
pages = "2190--2196",
day = "30",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23346",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:36 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jun 2013",
}
@Article{Zhu:2013:SNU,
author = "You-Liang Zhu and Hong Liu and Zhan-Wei Li and Hu-Jun
Qian and Giuseppe Milano and Zhong-Yuan Lu",
title = "Software News and Updates: {GALAMOST}:
{GPU}-accelerated large-scale molecular simulation
toolkit",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "25",
pages = "2197--2211",
day = "30",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23365",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:36 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jun 2013",
}
@Article{Ellingson:2013:SNU,
author = "Sally R. Ellingson and Jeremy C. Smith and Jerome
Baudry",
title = "Software News and Updates: {VinaMPI}: {Facilitating}
multiple receptor high-throughput virtual docking on
high-performance computers",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "25",
pages = "2212--2221",
day = "30",
month = sep,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23367",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:36 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
https://www.math.utah.edu/pub/tex/bib/pvm.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Jun 2013",
}
@Article{Anonymous:2013:CIVz,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 26",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "26",
pages = "i--ii",
day = "5",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23431",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Sep 2013",
}
@Article{Anonymous:2013:CIIz,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 26",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "26",
pages = "iii--iv",
day = "5",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23432",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Sep 2013",
}
@Article{Yang:2013:DCS,
author = "Tao Yang and Xiang Zhao and Shigeru Nagase",
title = "1,3-Dipolar cycloadditions of {Stone--Wales} defective
single-walled carbon nanotubes: a theoretical study",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "26",
pages = "2223--2232",
day = "5",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23368",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jul 2013",
}
@Article{Kim:2013:PEO,
author = "Hyungjun Kim and Joungwon Park and Yoon Sup Lee",
title = "A protocol to evaluate one electron redox potential
for iron complexes",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "26",
pages = "2233--2241",
day = "5",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23380",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jul 2013",
}
@Article{Bomble:2013:BAP,
author = "Laetitia Bomble and Stephan N. Steinmann and Nancy
Perez-Peralta and Gabriel Merino and Clemence
Corminboeuf",
title = "Bonding analysis of planar hypercoordinate atoms via
the generalized {BLW-LOL}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "26",
pages = "2242--2248",
day = "5",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23383",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Jul 2013",
}
@Article{Anthopoulos:2013:GAM,
author = "Athanasios Anthopoulos and Ian Grimstead and Andrea
Brancale",
title = "{GPU}-accelerated molecular mechanics computations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "26",
pages = "2249--2260",
day = "5",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23384",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jul 2013",
}
@Article{Stachowicz:2013:BDM,
author = "Anna Stachowicz and Jacek Korchowiec",
title = "Bond detectors for molecular dynamics simulations,
{Part I}: {Hydrogen} bonds",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "26",
pages = "2261--2269",
day = "5",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23385",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jul 2013",
}
@Article{Kalyaanamoorthy:2013:LRM,
author = "Subha Kalyaanamoorthy and Yi-Ping Phoebe Chen",
title = "Ligand release mechanisms and channels in histone
deacetylases",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "26",
pages = "2270--2283",
day = "5",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23390",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2013",
}
@Article{Kaliman:2013:SNU,
author = "Ilya A. Kaliman and Lyudmila V. Slipchenko",
title = "Software News and Updates: {LIBEFP}: a new parallel
implementation of the effective fragment potential
method as a portable software library",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "26",
pages = "2284--2292",
day = "5",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23375",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jul 2013",
}
@Article{Epifanovsky:2013:SNU,
author = "Evgeny Epifanovsky and Michael Wormit and Tomasz
Ku{\'s} and Arie Landau and Dmitry Zuev and Kirill
Khistyaev and Prashant Manohar and Ilya Kaliman and
Andreas Dreuw and Anna I. Krylov",
title = "Software News and Updates: New implementation of
high-level correlated methods using a general block
tensor library for high-performance electronic
structure calculations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "26",
pages = "2293--2309",
day = "5",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23377",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jul 2013",
}
@Article{Koukos:2013:SNU,
author = "Panagiotis I. Koukos and Nicholas M. Glykos",
title = "Software News and Updates: {Grcarma}: a fully
automated task-oriented interface for the analysis of
molecular dynamics trajectories",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "26",
pages = "2310--2312",
day = "5",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23381",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:43 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jul 2013",
}
@Article{Anonymous:2013:CIVba,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 27",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "27",
pages = "i--ii",
day = "15",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23439",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:50 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Sep 2013",
}
@Article{Anonymous:2013:CIIba,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 27",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "27",
pages = "iii--iv",
day = "15",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23440",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:50 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Sep 2013",
}
@Article{Burger:2013:EOV,
author = "Steven K. Burger and G. Andr{\'e}s Cisneros",
title = "Efficient optimization of {van der Waals} parameters
from bulk properties",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "27",
pages = "2313--2319",
day = "15",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23376",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:50 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jul 2013",
}
@Article{Deringer:2013:ISH,
author = "Volker L. Deringer and Marck Lumeij and Ralf P.
Stoffel and Richard Dronskowski",
title = "Ab initio study of the high-temperature phase
transition in crystalline {GeO$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "27",
pages = "2320--2326",
day = "15",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23387",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:50 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jul 2013",
}
@Article{Kozuch:2013:SCS,
author = "Sebastian Kozuch and Jan M. L. Martin",
title = "Spin-component-scaled double hybrids: an extensive
search for the best fifth-rung functionals blending
{DFT} and perturbation theory",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "27",
pages = "2327--2344",
day = "15",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23391",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:50 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2013",
}
@Article{Inui:2013:FFM,
author = "Tomoya Inui and Yasuteru Shigeta and Katsuki Okuno and
Takeshi Baba and Ryohei Kishi and Masayoshi Nakano",
title = "Finite-field method with unbiased polarizable
continuum model for evaluation of the second
hyperpolarizability of an open-shell singlet molecule
in solvents",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "27",
pages = "2345--2352",
day = "15",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23395",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:50 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Aug 2013",
}
@Article{Kar:2013:LRCb,
author = "Rahul Kar and Jong-Won Song and Takeshi Sato and
Kimihiko Hirao",
title = "Long-range corrected density functionals combined with
local response dispersion: a promising method for weak
interactions",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "27",
pages = "2353--2359",
day = "15",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23396",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:50 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Aug 2013",
}
@Article{Velez-Vega:2013:ODC,
author = "Camilo Velez-Vega and Michael K. Gilson",
title = "Overcoming dissipation in the calculation of standard
binding free energies by ligand extraction",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "27",
pages = "2360--2371",
day = "15",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23398",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:50 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2013",
}
@Article{Teodoro:2013:ARA,
author = "Tiago Quevedo Teodoro and Roberto Luiz Andrade
Haiduke",
title = "Accurate relativistic adapted {Gaussian} basis sets for
francium through ununoctium without variational
prolapse and to be used with both uniform sphere and
{Gaussian} nucleus models",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "27",
pages = "2372--2379",
day = "15",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23400",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:50 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Aug 2013",
}
@Article{Jin:2013:CPR,
author = "Yingdi Jin and Erin R. Johnson and Xiangqian Hu and
Weitao Yang and Hao Hu",
title = "Contributions of {Pauli} repulsions to the energetics
and physical properties computed in {QM\slash MM}
methods",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "27",
pages = "2380--2388",
day = "15",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23401",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:50 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Aug 2013",
}
@Article{Liao:2013:CQO,
author = "Rong-Zhen Liao and Walter Thiel",
title = "Convergence in the {QM}-only and {QM\slash MM}
modeling of enzymatic reactions: a case study for
acetylene hydratase",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "27",
pages = "2389--2397",
day = "15",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23403",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:50 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Aug 2013",
}
@Article{Su:2013:EAD,
author = "Neil Qiang Su and Igor Ying Zhang and Xin Xu",
title = "Erratum: Analytic derivatives for the {XYG3} type of
doubly hybrid density functionals: Theory,
implementation, and assessment",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "27",
pages = "2398--2399",
day = "15",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23394",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:50 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Su:2013:ADX}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Jul 2013",
}
@Article{Chen:2013:EPR,
author = "M. E. Chen and W. Yang",
title = "Erratum: {On-the-path random walk sampling for
efficient optimization of minimum free energy path}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "27",
pages = "2400--2400",
day = "15",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23411",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:50 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Chen:2009:PRW}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Aug 2013",
}
@Article{Swart:2013:CII,
author = "M. Swart and M. Sol{\`a} and F. M. Bickelhaupt",
title = "Corrigendum: {Inter}- and intramolecular dispersion
interactions",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "27",
pages = "2401--2402",
day = "15",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23386",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:50 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Swart:2011:IID}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jul 2013",
}
@Article{Anonymous:2013:CIVbb,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 28",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "28",
pages = "i--ii",
day = "30",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23441",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:56 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Sep 2013",
}
@Article{Anonymous:2013:CIIbb,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 28",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "28",
pages = "iii--iv",
day = "30",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23442",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:56 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Sep 2013",
}
@Article{Daido:2013:NQE,
author = "Masashi Daido and Yukio Kawashima and Masanori
Tachikawa",
title = "Nuclear quantum effect and temperature dependency on
the hydrogen-bonded structure of base pairs",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "28",
pages = "2403--2411",
day = "30",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23399",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:56 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Aug 2013",
}
@Article{Jung:2013:ELT,
author = "Jaewoon Jung and Takaharu Mori and Yuji Sugita",
title = "Efficient lookup table using a linear function of
inverse distance squared",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "28",
pages = "2412--2420",
day = "30",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23404",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:56 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Aug 2013",
}
@Article{Bultinck:2013:BFI,
author = "Patrick Bultinck and Sofie {Van Damme} and Andr{\'e}s
Cedillo",
title = "Bond {Fukui} indices: Comparison of frozen molecular
orbital and finite differences through {Mulliken}
populations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "28",
pages = "2421--2429",
day = "30",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23405",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:56 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Aug 2013",
}
@Article{Galano:2013:CMA,
author = "Annia Galano and Juan Ra{\'u}l Alvarez-Idaboy",
title = "A computational methodology for accurate predictions
of rate constants in solution: {Application} to the
assessment of primary antioxidant activity",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "28",
pages = "2430--2445",
day = "30",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23409",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:56 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Aug 2013",
}
@Article{Wilkinson:2013:POG,
author = "Karl Wilkinson and Chris-Kriton Skylaris",
title = "Porting {ONETEP} to graphical processing unit-based
coprocessors. 1. {FFT} box operations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "28",
pages = "2446--2459",
day = "30",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23410",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:56 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2013",
}
@Article{Hernandez-Rodriguez:2013:EDD,
author = "Erix Wiliam Hern{\'a}ndez-Rodr{\'\i}guez and Ana
Lilian Montero-Alejo and Rafael L{\'o}pez and Elsa
S{\'a}nchez-Garc{\'\i}a and Luis Alberto
Montero-Cabrera and Jos{\'e} Manuel Garc{\'\i}a de la
Vega",
title = "Electron density deformations provide new insights
into the spectral shift of rhodopsins",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "28",
pages = "2460--2471",
day = "30",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23414",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:56 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2013",
}
@Article{Simonson:2013:CPD,
author = "Thomas Simonson and Thomas Gaillard and David Mignon
and Marcel Schmidt am Busch and Anne Lopes and Najette
Amara and Savvas Polydorides and Audrey Sedano and
Karen Druart and Georgios Archontis",
title = "Computational protein design: the {Proteus} software
and selected applications",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "28",
pages = "2472--2484",
day = "30",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23418",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:56 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2013",
}
@Article{Will:2013:SNU,
author = "Thorsten Will and Michael C. Hutter and Johann Jauch
and Volkhard Helms",
title = "Software News and Updates: Batch tautomer generation
with {MolTPC}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "28",
pages = "2485--2492",
day = "30",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23397",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:56 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Aug 2013",
}
@Article{Anonymous:2013:CIVbc,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 29",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "29",
pages = "i--ii",
day = "5",
month = nov,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23451",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:00 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Sep 2013",
}
@Article{Anonymous:2013:CIIbc,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 29",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "29",
pages = "iii--iv",
day = "5",
month = nov,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23452",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:00 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Sep 2013",
}
@Article{Itoh:2013:HRP,
author = "Satoru G. Itoh and Hisashi Okumura",
title = "{Hamiltonian} replica-permutation method and its
applications to an alanine dipeptide and amyloid-$
\beta $ (29--42) peptides",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "29",
pages = "2493--2497",
day = "5",
month = nov,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23402",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:00 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Aug 2013",
}
@Article{Ehara:2013:CII,
author = "Masahiro Ehara and Ryoichi Fukuda and Carlo Adamo and
Ilaria Ciofini",
title = "Chemically intuitive indices for charge-transfer
excitation based on {SAC-CI} and {TD-DFT}
calculations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "29",
pages = "2498--2501",
day = "5",
month = nov,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23423",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:00 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2013",
}
@Article{Campana:2013:TMP,
author = "Carlos Campa{\~n}{\'a} and Ronald E. Miller",
title = "Transiting the molecular potential energy surface
along low energy pathways: {The TRREAT} algorithm",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "29",
pages = "2502--2513",
day = "5",
month = nov,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23408",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:00 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Sep 2013",
}
@Article{Randic:2013:CVMb,
author = "Milan Randi{\'c} and Marjana Novi{\v{c}} and Marjan
Vra{\v{c}}ko and Dejan Plav{\v{s}}i{\'c}",
title = "On the centrality of vertices of molecular graphs",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "29",
pages = "2514--2523",
day = "5",
month = nov,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23413",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:00 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Aug 2013",
}
@Article{Xu:2013:CPS,
author = "Liang Xu and Xiaojuan Wang and Shengsheng Shan and
Xicheng Wang",
title = "Characterization of the polymorphic states of
{copper(II)-bound A$ \beta $ (1-16)} peptides by
computational simulations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "29",
pages = "2524--2536",
day = "5",
month = nov,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23416",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:00 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Aug 2013",
}
@Article{Mo:2013:DSE,
author = "Otilia M{\'o} and Al Mokhtar Lamsabhi and Manuel
Y{\'a}{\~n}ez and Gavin S. Heverly-Coulson and Russell
J. Boyd",
title = "Dramatic substituent effects on the mechanisms of
nucleophilic attack on {Se---S} bridges",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "29",
pages = "2537--2547",
day = "5",
month = nov,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23417",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:00 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2013",
}
@Article{Rogan:2013:SFM,
author = "Jos{\'e} Rogan and Alejandro Varas and Juan Alejandro
Valdivia and Miguel Kiwi",
title = "A strategy to find minimal energy nanocluster
structures",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "29",
pages = "2548--2556",
day = "5",
month = nov,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23419",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:00 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2013",
}
@Article{Maintz:2013:APP,
author = "Stefan Maintz and Volker L. Deringer and Andrei L.
Tchougr{\'e}eff and Richard Dronskowski",
title = "Analytic projection from plane-wave and {PAW}
wavefunctions and application to chemical-bonding
analysis in solids",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "29",
pages = "2557--2567",
day = "5",
month = nov,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23424",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:00 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Sep 2013",
}
@Article{Tanaka:2013:ORM,
author = "Masato Tanaka and Michio Katouda and Shigeru Nagase",
title = "Optimization of {RI-MP2 Auxiliary Basis Functions} for
{6-31G**} and {6-311G**} Basis Sets for First-,
Second-, and Third-Row Elements",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "29",
pages = "2568--2575",
day = "5",
month = nov,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23430",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:00 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Sep 2013",
}
@Article{Anonymous:2013:CIVbd,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 30",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "30",
pages = "i--ii",
day = "15",
month = nov,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23467",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:05 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Oct 2013",
}
@Article{Anonymous:2013:CIVbe,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 30",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "30",
pages = "iii--iv",
day = "15",
month = nov,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23468",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:05 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Oct 2013",
}
@Article{Brovarets:2013:AUC,
author = "Ol'ha O. Brovarets' and Dmytro M. Hovorun",
title = "Atomistic understanding of the {C$ \cdot $T}
mismatched {DNA} base pair tautomerization via the
{DPT}: {QM} and {QTAIM} computational approaches",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "30",
pages = "2577--2590",
day = "15",
month = nov,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23412",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:05 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Aug 2013",
}
@Article{Addicoat:2013:SSD,
author = "Matthew A. Addicoat and Syou Fukuoka and Alister J.
Page and Stephan Irle",
title = "Stochastic structure determination for
conformationally flexible heterogeneous molecular
clusters: {Application} to ionic liquids",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "30",
pages = "2591--2600",
day = "15",
month = nov,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23420",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:05 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2013",
}
@Article{Kokubo:2013:TDR,
author = "Hironori Kokubo and Toshimasa Tanaka and Yuko
Okamoto",
title = "Two-dimensional replica-exchange method for predicting
protein--ligand binding structures",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "30",
pages = "2601--2614",
day = "15",
month = nov,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23427",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:05 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Sep 2013",
}
@Article{Fomin:2013:MDS,
author = "Yu. D. Fomin",
title = "Molecular dynamics simulation of benzene in graphite
and amorphous carbon slit pores",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "30",
pages = "2615--2624",
day = "15",
month = nov,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23429",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:05 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Sep 2013",
}
@Article{Robinson:2013:SMB,
author = "David Robinson",
title = "Splitting multiple bonds: a comparison of
methodologies on the accuracy of bond dissociation
energies",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "30",
pages = "2625--2634",
day = "15",
month = nov,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23433",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:05 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Sep 2013",
}
@Article{Borkar:2013:HBC,
author = "Mahesh R. Borkar and Raghuvir R. S. Pissurlenkar and
Evans C. Coutinho",
title = "{HomoSAR}: {Bridging} comparative protein modeling
with quantitative structural activity relationship to
design new peptides",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "30",
pages = "2635--2646",
day = "15",
month = nov,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23436",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:05 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Sep 2013",
}
@Article{Shin:2013:GPL,
author = "Woong-Hee Shin and Jae-Kwan Kim and Deok-Soo Kim and
Chaok Seok",
title = "{GalaxyDock2}: Protein--ligand docking using
beta-complex and global optimization",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "30",
pages = "2647--2656",
day = "15",
month = nov,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23438",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:05 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Sep 2013",
}
@Article{Vysotskiy:2013:SNU,
author = "Victor P. Vysotskiy and Jonas Bostr{\"o}m and Valera
Veryazov",
title = "Software News and Updates: a new module for
constrained multi-fragment geometry optimization in
internal coordinates implemented in the {MOLCAS}
package",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "30",
pages = "2657--2665",
day = "15",
month = nov,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23428",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:05 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Sep 2013",
}
@Article{Anonymous:2013:CIVbf,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 31",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "31",
pages = "i--ii",
day = "5",
month = dec,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23479",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Oct 2013",
}
@Article{Anonymous:2013:CIIbd,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 31",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "31",
pages = "iii--iv",
day = "5",
month = dec,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23480",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Oct 2013",
}
@Article{Pyykko:2013:REB,
author = "Pekka Pyykk{\"o}",
title = "The {RTAM} electronic bibliography, version 17.0, on
relativistic theory of atoms and molecules",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "31",
pages = "2667--2667",
day = "5",
month = dec,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23454",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Oct 2013",
}
@Article{Pacifici:2013:HLI,
author = "Leonardo Pacifici and Marco Verdicchio and Noelia
Faginas Lago and Andrea Lombardi and Alessandro
Costantini",
title = "A high-level ab initio study of the {N$_2$ + N$_2$}
reaction channel",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "31",
pages = "2668--2676",
day = "5",
month = dec,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23415",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2013",
}
@Article{Zeng:2013:FMS,
author = "Juan Zeng and Xiangyu Jia and John Z. H. Zhang and Ye
Mei",
title = "The {F130L} mutation in streptavidin reduces its
binding affinity to biotin through electronic
polarization effect",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "31",
pages = "2677--2686",
day = "5",
month = dec,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23421",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Sep 2013",
}
@Article{Cendic:2013:MMC,
author = "Marina {\'C}endi{\'c} and Zoran D. Matovi{\'c} and
Robert J. Deeth",
title = "Molecular modeling for {Cu(II)-aminopolycarboxylate}
complexes: {Structures}, conformational energies, and
ligand binding affinities",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "31",
pages = "2687--2696",
day = "5",
month = dec,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23437",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Sep 2013",
}
@Article{Lee:2013:IMD,
author = "Yung Ting Lee and Jyh Shing Lin",
title = "Ab {Initio} molecular dynamics study of ethylene
adsorption onto {Si(001)} surface: Short-time {Fourier}
transform analysis of structural coordinate
autocorrelation function",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "31",
pages = "2697--2706",
day = "5",
month = dec,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23434",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Sep 2013",
}
@Article{Nickerson:2013:CCW,
author = "Stella Nickerson and Denzil S. Frost and Harrison
Phelan and Lenore L. Dai",
title = "Comparison of the capillary wave method and pressure
tensor route for calculation of interfacial tension in
molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "31",
pages = "2707--2715",
day = "5",
month = dec,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23443",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Sep 2013",
}
@Article{Neumann:2013:MDM,
author = "Tobias Neumann and Denis Danilov and Christian
Lennartz and Wolfgang Wenzel",
title = "Modeling disordered morphologies in organic
semiconductors",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "31",
pages = "2716--2725",
day = "5",
month = dec,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23445",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Sep 2013",
}
@Article{Grigoryan:2013:AFE,
author = "Gevorg Grigoryan",
title = "Absolute free energies of biomolecules from
unperturbed ensembles",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "31",
pages = "2726--2741",
day = "5",
month = dec,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23448",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Oct 2013",
}
@Article{Polydorides:2013:MCS,
author = "Savvas Polydorides and Thomas Simonson",
title = "{Monte Carlo} simulations of proteins at constant {pH}
with generalized {Born} solvent, flexible sidechains,
and an effective dielectric boundary",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "31",
pages = "2742--2756",
day = "5",
month = dec,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23450",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:09 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Oct 2013",
}
@Article{Anonymous:2013:CIVbg,
author = "Anonymous",
title = "Cover Image, Volume 34, Issue 32",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "32",
pages = "i--ii",
day = "15",
month = dec,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23488",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:13 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Nov 2013",
}
@Article{Anonymous:2013:CIIbe,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 34, Issue 32",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "32",
pages = "iii--iv",
day = "15",
month = dec,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23489",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:13 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Nov 2013",
}
@Article{Mayne:2013:RPS,
author = "Christopher G. Mayne and Jan Saam and Klaus Schulten
and Emad Tajkhorshid and James C. Gumbart",
title = "Rapid parameterization of small molecules using the
force field toolkit",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "32",
pages = "2757--2770",
day = "15",
month = dec,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23422",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:13 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Sep 2013",
}
@Article{Schmidling:2013:NSB,
author = "David Schmidling",
title = "A new set of bending {T$_d$} symmetry coordinates for
{MX$_4$} molecules",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "32",
pages = "2771--2773",
day = "15",
month = dec,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23447",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:13 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Oct 2013",
}
@Article{Hall:2013:EPS,
author = "Vincent Hall and Anthony Nash and Evor Hines and
Alison Rodger",
title = "Elucidating protein secondary structure with circular
dichroism and a neural network",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "32",
pages = "2774--2786",
day = "15",
month = dec,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23456",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:13 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Oct 2013",
}
@Article{Imamura:2013:KED,
author = "Yutaka Imamura and Jun Suzuki and Hiromi Nakai",
title = "Kinetic energy decomposition scheme based on
information theory",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "32",
pages = "2787--2795",
day = "15",
month = dec,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23457",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:13 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Oct 2013",
}
@Article{Lin:2013:RAG,
author = "Zhixiong Lin and Wilfred F. van Gunsteren",
title = "Refinement of the application of the {GROMOS 54A7}
force field to $ \beta $-peptides",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "32",
pages = "2796--2805",
day = "15",
month = dec,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23459",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:13 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Oct 2013",
}
@Article{Su:2013:CMS,
author = "Jen-Ping Su and Yung-Ting Lee and Shao-Yu Lu and Jyh
Shing Lin",
title = "Chemical mechanism of surface-enhanced {Raman}
scattering spectrum of pyridine adsorbed on {Ag}
cluster: Ab initio molecular dynamics approach",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "32",
pages = "2806--2815",
day = "15",
month = dec,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23464",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:13 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Oct 2013",
}
@Article{Thellamurege:2013:SNU,
author = "Nandun M. Thellamurege and Dejun Si and Fengchao Cui
and Hongbo Zhu and Rui Lai and Hui Li",
title = "Software News and Updates: {QuanPol}: a full spectrum
and seamless {QM\slash MM} program",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "32",
pages = "2816--2833",
day = "15",
month = dec,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23435",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:13 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Sep 2013",
}
@Article{Hischenhuber:2013:CDG,
author = "B. Hischenhuber and H. Havlicek and J. Todoric and S.
H{\"o}llrigl-Binder and W. Schreiner and B. Knapp",
title = "Corrigendum: Differential geometric analysis of
alterations in {MH$ \alpha $}-helices",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "32",
pages = "2834--2834",
day = "15",
month = dec,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23453",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:33:13 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Hischenhuber:2013:SNU}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Oct 2013",
}
@Article{Anonymous:2014:CIVa,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 1",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "1",
pages = "i--ii",
day = "5",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23496",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:22 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Nov 2013",
}
@Article{Anonymous:2014:CIVb,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 1",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "1",
pages = "iii--iv",
day = "5",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23497",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:22 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Nov 2013",
}
@Article{Jesser:2014:GOB,
author = "Anton Jesser and Martin Rohrm{\"u}ller and Wolf Gero
Schmidt and Sonja Herres-Pawlis",
title = "Geometrical and optical benchmarking of copper
guanidine--quinoline complexes: Insights from {TD-DFT}
and many-body perturbation theory",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "1",
pages = "1--17",
day = "5",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23449",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:22 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Oct 2013",
}
@Article{Hofmann:2014:TFF,
author = "Franziska D. Hofmann and Michael Devereux and Andreas
Pfaltz and Markus Meuwly",
title = "Toward force fields for atomistic simulations of
iridium-containing complexes",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "1",
pages = "18--29",
day = "5",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23460",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:22 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Oct 2013",
}
@Article{Fracchia:2014:MLQ,
author = "Francesco Fracchia and Claudia Filippi and Claudio
Amovilli",
title = "Multi-level quantum {Monte Carlo} wave functions for
complex reactions: the decomposition of {$ \alpha
$}-hydroxy-dimethylnitrosamine",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "1",
pages = "30--38",
day = "5",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23461",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:22 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Oct 2013",
}
@Article{Ikebe:2014:ALS,
author = "Jinzen Ikebe and Shun Sakuraba and Hidetoshi Kono",
title = "Adaptive lambda square dynamics simulation: an
efficient conformational sampling method for
biomolecules",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "1",
pages = "39--50",
day = "5",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23462",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:22 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Oct 2013",
}
@Article{Neogi:2014:SSA,
author = "Soumya Ganguly Neogi and Pinaki Chaudhury",
title = "Structural, spectroscopic aspects, and electronic
properties of {(TiO$_2$ )$_n$} clusters: a study based
on the use of natural algorithms in association with
quantum chemical methods",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "1",
pages = "51--61",
day = "5",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23465",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:22 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Oct 2013",
}
@Article{Yang:2014:IES,
author = "Pei-Kun Yang",
title = "Incorporating the excluded solvent volume and surface
charges for computing solvation free energy",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "1",
pages = "62--69",
day = "5",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23466",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:22 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Oct 2013",
}
@Article{Xu:2014:SMM,
author = "Zhijun Xu and Yang Yang and Ziqiu Wang and Donald
Mkhonto and Cheng Shang and Zhi-Pan Liu and Qiang Cui
and Nita Sahai",
title = "Small molecule-mediated control of hydroxyapatite
growth: {Free} energy calculations benchmarked to
density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "1",
pages = "70--81",
day = "5",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23474",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:22 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Oct 2013",
}
@Article{Canneaux:2014:SNU,
author = "S{\'e}bastien Canneaux and Fr{\'e}d{\'e}ric Bohr and
Eric Henon",
title = "Software News and Updates: {KiSThelP}: a program to
predict thermodynamic properties and rate constants
from quantum chemistry results",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "1",
pages = "82--93",
day = "5",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23470",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:22 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Nov 2013",
}
@Article{Anonymous:2014:CIVc,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 2",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "2",
pages = "i--ii",
day = "15",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23511",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:26 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Dec 2013",
}
@Article{Anonymous:2014:CIVd,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 2",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "2",
pages = "iii--iv",
day = "15",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23512",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:26 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Dec 2013",
}
@Article{Gotz:2014:EIQ,
author = "Andreas W. G{\"o}tz and Matthew A. Clark and Ross C.
Walker",
title = "An extensible interface for {QM\slash MM} molecular
dynamics simulations with {AMBER}",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "2",
pages = "95--108",
day = "15",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23444",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:26 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Oct 2013",
}
@Article{Zhou:2014:PCR,
author = "Panwang Zhou and Jianyong Liu and Keli Han and
Guozhong He",
title = "The photoisomerization of 11-cis-retinal protonated
{Schiff} base in gas phase: Insight from spin-flip
density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "2",
pages = "109--120",
day = "15",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23463",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:26 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Nov 2013",
}
@Article{Chen:2014:NSE,
author = "Feiwu Chen and Zhihui Fan",
title = "A new size extensive multireference perturbation
theory",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "2",
pages = "121--129",
day = "15",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23471",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:26 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Nov 2013",
}
@Article{Cailliez:2014:CFM,
author = "Fabien Cailliez and Arnaud Bourasseau and Pascal
Pernot",
title = "Calibration of forcefields for molecular simulation:
{Sequential} design of computer experiments for
building cost-efficient kriging metamodels",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "2",
pages = "130--149",
day = "15",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23475",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:26 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Oct 2013",
}
@Article{Ostermeir:2014:HRE,
author = "Katja Ostermeir and Martin Zacharias",
title = "{Hamiltonian} replica-exchange simulations with
adaptive biasing of peptide backbone and side chain
dihedral angles",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "2",
pages = "150--158",
day = "15",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23476",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:26 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Oct 2013",
}
@Article{Jiang:2014:SCH,
author = "Shuai Jiang and Yi-Rong Liu and Teng Huang and Hui Wen
and Kang-Ming Xu and Wei-Xiong Zhao and Wei-Jun Zhang
and Wei Huang",
title = "Study of {Cl$^-$ (H$_2$O)$_n$} ($n$ = 1--4) using
basin-hopping method coupled with density functional
theory",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "2",
pages = "159--165",
day = "15",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23477",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:26 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Oct 2013",
}
@Article{Maeda:2014:ETS,
author = "Satoshi Maeda and Tetsuya Taketsugu and Keiji
Morokuma",
title = "Exploring transition state structures for
intramolecular pathways by the artificial force induced
reaction method",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "2",
pages = "166--173",
day = "15",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23481",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:26 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Nov 2013",
}
@Article{Li:2014:MSP,
author = "Wenliang Li and Jingping Zhang",
title = "Multiscale simulation of pollution gases adsorption in
porous organic cage {CC3}",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "2",
pages = "174--180",
day = "15",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23486",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:26 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Nov 2013",
}
@Article{Anonymous:2014:CIVe,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 3",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "3",
pages = "i--ii",
day = "30",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23520",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:31 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Dec 2013",
}
@Article{Anonymous:2014:CIVf,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 3",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "3",
pages = "iii--iv",
day = "30",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23521",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:31 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Dec 2013",
}
@Article{Welsh:2014:ADF,
author = "Ivan Welsh and Matthias Lein",
title = "Accurate density functional theory description of
binding constants and {NMR} chemical shifts of weakly
interacting complexes of {C$_{60}$} with
corannulene-based molecular bowls",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "3",
pages = "181--191",
day = "30",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23455",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:31 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Oct 2013",
}
@Article{Ortega-Carrasco:2014:APL,
author = "Elisabeth Ortega-Carrasco and Agusti Lled{\'o}s and
Jean-Didier Mar{\'e}chal",
title = "Assessing protein--ligand docking for the binding of
organometallic compounds to proteins",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "3",
pages = "192--198",
day = "30",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23472",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:31 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Oct 2013",
}
@Article{Baranowska-Laczkowska:2014:BSE,
author = "Angelika Baranowska-{\L}{\k{a}}czkowska and Berta
Fern{\'a}ndez",
title = "Basis sets for the evaluation of {van der Waals}
complex interaction energies: {Ne--N$_2$}
intermolecular potential and microwave spectrum",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "3",
pages = "199--203",
day = "30",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23483",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:31 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Oct 2013",
}
@Article{Fertitta:2014:AMA,
author = "Edoardo Fertitta and Elena Voloshina and Beate
Paulus",
title = "Adsorption of multivalent alkylthiols on {Au(111)}
surface: Insights from {DFT}",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "3",
pages = "204--213",
day = "30",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23484",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:31 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Nov 2013",
}
@Article{Venkatraman:2014:QSP,
author = "Vishwesh Venkatraman and Per-Olof {\AA}strand and
Bj{\o}rn K{\aa}re Alsberg",
title = "Quantitative structure--property relationship modeling
of {Gr{\"a}tzel} solar cell dyes",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "3",
pages = "214--226",
day = "30",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23485",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:31 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Nov 2013",
}
@Article{Reif:2014:NCC,
author = "Maria M. Reif and Chris Oostenbrink",
title = "Net charge changes in the calculation of relative
ligand-binding free energies via classical atomistic
molecular dynamics simulation",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "3",
pages = "227--243",
day = "30",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23490",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:31 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Nov 2013",
}
@Article{Shirazi:2014:AKM,
author = "Mahdi Shirazi and Simon D. Elliott",
title = "Atomistic kinetic {Monte Carlo} study of atomic layer
deposition derived from density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "3",
pages = "244--259",
day = "30",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23491",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:31 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Nov 2013",
}
@Article{Lundborg:2014:SNU,
author = "Magnus Lundborg and Rossen Apostolov and Daniel
Sp{\aa}ngberg and Anders G{\"a}rden{\"a}s and David van
der Spoel and Erik Lindahl",
title = "Software News and Updates: An efficient and extensible
format, library, and {API} for binary trajectory data
from molecular simulations",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "3",
pages = "260--269",
day = "30",
month = jan,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23495",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:31 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Nov 2013",
}
@Article{Anonymous:2014:CIVg,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 4",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "4",
pages = "i--ii",
day = "5",
month = feb,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23527",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:35 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jan 2014",
}
@Article{Anonymous:2014:CIVh,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 4",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "4",
pages = "iii--iv",
day = "5",
month = feb,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23528",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:35 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jan 2014",
}
@Article{Udagawa:2014:WND,
author = "Taro Udagawa and Masanori Tachikawa",
title = "Why is {N\dottedbond{}Be} distance of
{NH$_3$H$^+$\dottedbond{}DBeH} shorter than that of
{NH$_3$D$^+$\dottedbond{}HBeH}? {Paradoxical}
geometrical isotope effects for partially
isotope-substituted dihydrogen-bonded isotopomers",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "4",
pages = "271--274",
day = "5",
month = feb,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23505",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:35 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Dec 2013",
}
@Article{Heinen:2014:HAE,
author = "Marco Heinen and Elshad Allahyarov and Hartmut
L{\"o}wen",
title = "Highly asymmetric electrolytes in the primitive model:
Hypernetted chain solution in arbitrary spatial
dimensions",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "4",
pages = "275--289",
day = "5",
month = feb,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23446",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:35 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Oct 2013",
}
@Article{Beruski:2014:ACD,
author = "Ot{\'a}vio Beruski and Luciano N. Vidal",
title = "Algorithms for computer detection of symmetry elements
in molecular systems",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "4",
pages = "290--299",
day = "5",
month = feb,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23493",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:35 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Nov 2013",
}
@Article{Li:2014:MUS,
author = "Pai-Chi Li and Naoyuki Miyashita and Wonpil Im and
Satoshi Ishido and Yuji Sugita",
title = "Multidimensional umbrella sampling and
replica-exchange molecular dynamics simulations for
structure prediction of transmembrane helix dimers",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "4",
pages = "300--308",
day = "5",
month = feb,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23494",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:35 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Nov 2013",
}
@Article{Vila:2014:ACS,
author = "Jorge A. Vila and Yelena A. Arnautova and Osvaldo A.
Martin and Harold A. Scheraga",
title = "Are accurate computations of the {$^{13}$C'} shielding
feasible at the {DFT} level of theory?",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "4",
pages = "309--312",
day = "5",
month = feb,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23499",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:35 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Dec 2013",
}
@Article{Glushkov:2014:MSF,
author = "Vitaly N. Glushkov and Xavier Assfeld",
title = "Multireference space without first solving the
configuration interaction problem",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "4",
pages = "313--323",
day = "5",
month = feb,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23502",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:35 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Dec 2013",
}
@Article{Suarez:2014:CSD,
author = "Dimas Su{\'a}rez and Natalia D{\'\i}az and Ram{\'o}n
L{\'o}pez",
title = "A combined semiempirical and {DFT} computational
protocol for studying bioorganometallic complexes:
Application to molybdocene--cysteine complexes",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "4",
pages = "324--334",
day = "5",
month = feb,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23503",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:35 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Dec 2013",
}
@Article{Liang:2014:LHA,
author = "Shide Liang and Chi Zhang and Yaoqi Zhou",
title = "{LEAP}: {Highly} accurate prediction of protein loop
conformations by integrating coarse-grained sampling
and optimized energy scores with all-atom refinement of
backbone and side chains",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "4",
pages = "335--341",
day = "5",
month = feb,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23509",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:35 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Dec 2013",
}
@Article{Anonymous:2014:CIVi,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 5",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "5",
pages = "i--ii",
day = "15",
month = feb,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23529",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:40 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jan 2014",
}
@Article{Anonymous:2014:CIVj,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 5",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "5",
pages = "iii--iv",
day = "15",
month = feb,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23530",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:40 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jan 2014",
}
@Article{Anonymous:2014:CIVk,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 5",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "5",
pages = "v--vi",
day = "15",
month = feb,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23531",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:40 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jan 2014",
}
@Article{Yuan:2014:MEP,
author = "Yongna Yuan and Matthew J. L. Mills and Paul L. A.
Popelier",
title = "Multipolar electrostatics for proteins: {Atom--atom}
electrostatic energies in crambin",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "5",
pages = "343--359",
day = "15",
month = feb,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23469",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:40 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Oct 2013",
}
@Article{Mirijanian:2014:DUA,
author = "Dina T. Mirijanian and Ranjan V. Mannige and Ronald N.
Zuckermann and Stephen Whitelam",
title = "Development and use of an atomistic {CHARMM}-based
forcefield for peptoid simulation",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "5",
pages = "360--370",
day = "15",
month = feb,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23478",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:40 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Nov 2013",
}
@Article{Fernandez:2014:OER,
author = "Israel Fern{\'a}ndez and F. Matthias Bickelhaupt",
title = "Origin of the ``endo rule'' in {Diels--Alder}
reactions",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "5",
pages = "371--376",
day = "15",
month = feb,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23500",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:40 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Nov 2013",
}
@Article{Huggins:2014:CDM,
author = "David J. Huggins",
title = "Comparing distance metrics for rotation using the
$k$-nearest neighbors algorithm for entropy
estimation",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "5",
pages = "377--385",
day = "15",
month = feb,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23504",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:40 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Dec 2013",
}
@Article{Forni:2014:HBB,
author = "Alessandra Forni and Stefano Pieraccini and Stefano
Rendine and Maurizio Sironi",
title = "Halogen bonds with benzene: an assessment of {DFT}
functionals",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "5",
pages = "386--394",
day = "15",
month = feb,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23507",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:40 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 2013",
}
@Article{Bandura:2014:TZS,
author = "Andrei V. Bandura and Robert A. Evarestov",
title = "{TiS$_2$} and {ZrS$_2$} single- and double-wall
nanotubes: First-principles study",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "5",
pages = "395--405",
day = "15",
month = feb,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23508",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:40 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Dec 2013",
}
@Article{Hynninen:2014:SNU,
author = "Antti-Pekka Hynninen and Michael F. Crowley",
title = "Software News and Updates: New faster {CHARMM}
molecular dynamics engine",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "5",
pages = "406--413",
day = "15",
month = feb,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23501",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Jan 28 05:59:40 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Dec 2013",
}
@Article{Anonymous:2014:CIVl,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 6",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "6",
pages = "i--ii",
day = "5",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23540",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:19 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Feb 2014",
}
@Article{Anonymous:2014:CIVm,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 6",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "6",
pages = "iii--iv",
day = "5",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23541",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:19 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Feb 2014",
}
@Article{Anonymous:2014:CIVn,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 6",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "6",
pages = "v--vi",
day = "5",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23532",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:19 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Feb 2014",
}
@Article{Li:2014:PDD,
author = "Shu-Shi Li and Cui-Ying Huang and Jiao-Jiao Hao and
Chang-Sheng Wang",
title = "A polarizable dipole--dipole interaction model for
evaluation of the interaction energies for
{NH\dottedbond{}OC} and {CH\dottedbond{}OC}
hydrogen-bonded complexes",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "6",
pages = "415--426",
day = "5",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23473",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:19 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Oct 2013",
}
@Article{Garcia-Risueno:2014:SPP,
author = "Pablo Garc{\'\i}a-Risue{\~n}o and Joseba
Alberdi-Rodriguez and Micael J. T. Oliveira and Xavier
Andrade and Michael Pippig and Javier Muguerza and
Agustin Arruabarrena and Angel Rubio",
title = "A survey of the parallel performance and accuracy of
{Poisson} solvers for electronic structure
calculations",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "6",
pages = "427--444",
day = "5",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23487",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:19 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Nov 2013",
}
@Article{Chen:2014:MRQ,
author = "Jie Chen and Yulong Xu and Dunyou Wang",
title = "A multilayered representation, quantum mechanical and
molecular mechanics study of the {CH$_3$F $+$ OH$^-$}
reaction in water",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "6",
pages = "445--450",
day = "5",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23498",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:19 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Nov 2013",
}
@Article{Brovarets:2014:DTL,
author = "Ol'ha O. Brovarets' and Roman O. Zhurakivsky and
Dmytro M. Hovorun",
title = "Is the {DPT} tautomerization of the long {A$\cdot$G
Watson--Crick DNA} base mispair a source of the adenine
and guanine mutagenic tautomers? {A QM} and {QTAIM}
response to the biologically important question",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "6",
pages = "451--466",
day = "5",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23515",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:19 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Dec 2013",
}
@Article{Shen:2014:PTA,
author = "Tonghao Shen and Neil Qiang Su and Anan Wu and Xin
Xu",
title = "Perturbative treatment of anharmonic vibrational
effects on bond distances: an extended {Langevin}
dynamics method",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "6",
pages = "467--478",
day = "5",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23516",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:19 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Dec 2013",
}
@Article{VanDornshuld:2014:CPE,
author = "Eric {Van Dornshuld} and Gregory S. Tschumper",
title = "Characterization of the potential energy surfaces of
two small but challenging noncovalent dimers:
{(P$_2$)$_2$} and {(PCCP)$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "6",
pages = "479--487",
day = "5",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23522",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:19 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jan 2014",
}
@Article{Sanchez:2014:QMS,
author = "Leslie S{\'a}nchez and Gonzalo A. Ja{\~n}a and Eduardo
J. Delgado",
title = "A {QM\slash MM} study on the reaction pathway leading
to $2$-{Aceto}-$2$-hydroxybutyrate in the catalytic
cycle of {AHAS}",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "6",
pages = "488--494",
day = "5",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23523",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:19 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jan 2014",
}
@Article{Ozkanlar:2014:SNU,
author = "Abdullah Ozkanlar and Aurora E. Clark",
title = "Software News and Updates: {ChemNetworks}: a complex
network analysis tool for chemical systems",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "6",
pages = "495--505",
day = "5",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23506",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:19 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Dec 2013",
}
@Article{Anonymous:2014:CIVo,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 7",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "7",
pages = "i--ii",
day = "15",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23552",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:21 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Feb 2014",
}
@Article{Anonymous:2014:CIVp,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 7",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "7",
pages = "iii--iv",
day = "15",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23553",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:21 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Feb 2014",
}
@Article{Anonymous:2014:CIVq,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 7",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "7",
pages = "iv--v",
day = "15",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23554",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:21 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Feb 2014",
}
@Article{Viegas:2014:CCR,
author = "Lu{\'\i}s P. Viegas and Ant{\'o}nio J. C. Varandas",
title = "Coupled-cluster reaction barriers of {HO$_2$ + H$_2$O
+ O$_3$}: an application of the coupled-cluster\slash
{Kohn--Sham} density functional theory model
chemistry",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "7",
pages = "507--517",
day = "15",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23458",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:21 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Oct 2013",
}
@Article{Maciejewski:2014:DCD,
author = "Mateusz Maciejewski and Paul N. Barlow and Nico
Tjandra",
title = "Decoding the components of dynamics in three-domain
proteins",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "7",
pages = "518--525",
day = "15",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23510",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:21 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Dec 2013",
}
@Article{Nivedha:2014:ILC,
author = "Anita K. Nivedha and Spandana Makeneni and Bethany
Lachele Foley and Matthew B. Tessier and Robert J.
Woods",
title = "Importance of ligand conformational energies in
carbohydrate docking: Sorting the wheat from the
chaff",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "7",
pages = "526--539",
day = "15",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23517",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:21 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Dec 2013",
}
@Article{Harris:2014:ISB,
author = "Travis V. Harris and Robert K. Szilagyi",
title = "Iron--sulfur bond covalency from electronic structure
calculations for classical iron--sulfur clusters",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "7",
pages = "540--552",
day = "15",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23518",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:21 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jan 2014",
}
@Article{Krause:2014:CLS,
author = "Katharina Krause and Thomas Bredow",
title = "Conductor-like screening model for relaxed excited
states: Implementation in the semiempirical method
{MSINDO}",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "7",
pages = "553--564",
day = "15",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23519",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:21 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jan 2014",
}
@Article{Baranov:2014:ELI,
author = "Alexey I. Baranov",
title = "Electron localizability indicators from spinor
wavefunctions",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "7",
pages = "565--585",
day = "15",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23524",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:21 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jan 2014",
}
@Article{Vikramaditya:2014:ESB,
author = "Talapunur Vikramaditya and Kanakamma Sumithra",
title = "Effect of substitutionally boron-doped single-walled
semiconducting zigzag carbon nanotubes on ammonia
adsorption",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "7",
pages = "586--594",
day = "15",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23526",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:21 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jan 2014",
}
@Article{Anonymous:2014:CIVr,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 8",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "8",
pages = "i--ii",
day = "30",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23566",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:23 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Feb 2014",
}
@Article{Anonymous:2014:CIVs,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 8",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "8",
pages = "iii--iv",
day = "30",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23567",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:23 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Feb 2014",
}
@Article{Anonymous:2014:CIVt,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 8",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "8",
pages = "v--vi",
day = "30",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23568",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:23 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Feb 2014",
}
@Article{Purushotham:2014:CCA,
author = "Uppula Purushotham and G. Narahari Sastry",
title = "A comprehensive conformational analysis of tryptophan,
its ionic and dimeric forms",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "8",
pages = "595--610",
day = "30",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23482",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:23 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Nov 2013",
}
@Article{Rossi:2014:CIS,
author = "Elda Rossi and Stefano Evangelisti and Antonio
Lagan{\`a} and Antonio Monari and Sergio Rampino and
Marco Verdicchio and Kim K. Baldridge and Gian Luigi
Bendazzoli and Stefano Borini and Renzo Cimiraglia and
Celestino Angeli and Peter Kallay and Hans P. L{\"u}thi
and Kenneth Ruud and Jos{\'e} Sanchez-Marin and Anthony
Scemama and Peter G. Szalay and Attila Tajti",
title = "Code interoperability and standard data formats in
quantum chemistry and quantum dynamics: The {Q5\slash
D5Cost} data model",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "8",
pages = "611--621",
day = "30",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23492",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:23 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Nov 2013",
}
@Article{Ringholm:2014:GRO,
author = "Magnus Ringholm and Dan Jonsson and Kenneth Ruud",
title = "A general, recursive, and open-ended response code",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "8",
pages = "622--633",
day = "30",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23533",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:23 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Feb 2014",
}
@Article{Anacker:2014:NAB,
author = "Tony Anacker and Joachim Friedrich",
title = "New accurate benchmark energies for large water
clusters: {DFT} is better than expected",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "8",
pages = "634--643",
day = "30",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23539",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:23 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jan 2014",
}
@Article{Maurice:2014:STF,
author = "Kevin J. Maurice",
title = "{SSThread}: Template-free protein structure
prediction by threading pairs of contacting secondary
structures followed by assembly of overlapping pairs",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "8",
pages = "644--656",
day = "30",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23543",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:23 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2014",
}
@Article{Wolf:2014:SNU,
author = "Maarten G. Wolf and Gerrit Groenhof",
title = "Software News and Updates: Explicit proton transfer in
classical molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "8",
pages = "657--671",
day = "30",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23536",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:23 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Feb 2014",
}
@Article{Olechnovic:2014:SNU,
author = "Kliment Olechnovi{\v{c}} and {\v{C}}eslovas
Venclovas",
title = "Software News and Updates: {Voronota}: a fast and
reliable tool for computing the vertices of the
{Voronoi} diagram of atomic balls",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "8",
pages = "672--681",
day = "30",
month = mar,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23538",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:23 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2014",
}
@Article{Anonymous:2014:CIVu,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 9",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "9",
pages = "i--ii",
day = "5",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23571",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:24 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2014",
}
@Article{Anonymous:2014:CIVv,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 9",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "9",
pages = "iii--iv",
day = "5",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23572",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:24 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2014",
}
@Article{Anonymous:2014:CIVw,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 9",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "9",
pages = "v--vi",
day = "5",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23573",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:24 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2014",
}
@Article{Bandaru:2014:IES,
author = "Sateesh Bandaru and Niall J. English and J. M. D.
MacElroy",
title = "Implicit and explicit solvent models for modeling a
bifunctional arene ruthenium hydrogen-storage catalyst:
a classical and ab initio molecular simulation study",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "9",
pages = "683--691",
day = "5",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23514",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:24 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jan 2014",
}
@Article{Martin:2014:CAN,
author = "Hugh S. C. Martin and Shantenu Jha and Peter V.
Coveney",
title = "Comparative analysis of nucleotide translocation
through protein nanopores using steered molecular
dynamics and an adaptive biasing force",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "9",
pages = "692--702",
day = "5",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23525",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:24 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jan 2014",
}
@Article{Liu:2014:RDM,
author = "Kun Liu and Yu-Xue Li and Jia-Ling Su and Bin Wang",
title = "The reliability of {DFT} methods to predict electronic
structures and minimum energy crossing point for
{[Fe$^{IV}$O](OH)$_2$} models: a comparison study with
{MCQDPT} method",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "9",
pages = "703--710",
day = "5",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23535",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:24 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Feb 2014",
}
@Article{DeBiase:2014:MSD,
author = "Pablo M. {De Biase} and Suren Markosyan and Sergei
Noskov",
title = "Microsecond simulations of {DNA} and ion transport in
nanopores with novel ion--ion and ion--nucleotides
effective potentials",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "9",
pages = "711--721",
day = "5",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23544",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:24 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2014",
}
@Article{Kurnosov:2014:EIP,
author = "Alexander Kurnosov and Mario Cacciatore and Antonio
Lagan{\`a} and Fernando Pirani and Massimiliano
Bartolomei and Ernesto Garcia",
title = "The effect of the intermolecular potential formulation
on the state-selected energy exchange rate coefficients
in {N$_2$--N$_2$} collisions",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "9",
pages = "722--736",
day = "5",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23545",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:24 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Feb 2014",
}
@Article{Jia:2014:AAP,
author = "Xiangyu Jia and Juan Zeng and John Z. H. Zhang and Ye
Mei",
title = "Accessing the applicability of polarized
protein-specific charge in linear interaction energy
analysis",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "9",
pages = "737--747",
day = "5",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23547",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:24 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Feb 2014",
}
@Article{Dryzun:2014:CSM,
author = "Chaim Dryzun",
title = "Continuous symmetry measures for complex symmetry
group",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "9",
pages = "748--755",
day = "5",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23548",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:24 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Feb 2014",
}
@Article{Allen:2014:SNU,
author = "Bruce M. Allen and Paul K. Predecki and Maciej
Kumosa",
title = "Software News and Updates: Integrating open-source
software applications to build molecular dynamics
systems",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "9",
pages = "756--764",
day = "5",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23537",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Feb 28 19:03:24 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/gnu.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Feb 2014",
}
@Article{Anonymous:2014:CIVx,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 10",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "10",
pages = "i--ii",
day = "15",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23581",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:00 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Mar 2014",
}
@Article{Anonymous:2014:CIVy,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 10",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "10",
pages = "iii--iv",
day = "15",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23582",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:00 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Mar 2014",
}
@Article{Anonymous:2014:CIVz,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 10",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "10",
pages = "v--vi",
day = "15",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23583",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:00 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Mar 2014",
}
@Article{Hildebrandt:2014:ECR,
author = "Anna K. Hildebrandt and Matthias Dietzen and Thomas
Lengauer and Hans-Peter Lenhof and Ernst Althaus and
Andreas Hildebrandt",
title = "Efficient computation of root mean square deviations
under rigid transformations",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "10",
pages = "765--771",
day = "15",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23513",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:00 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Dec 2013",
}
@Article{Dutra:2014:LLL,
author = "Jos{\'e} Diogo L. Dutra and Thiago D. Bispo and
Ricardo O. Freire",
title = "{LUMPAC} lanthanide luminescence software: Efficient
and user friendly",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "10",
pages = "772--775",
day = "15",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23542",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:00 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Feb 2014",
}
@Article{Zahariev:2014:FAM,
author = "Tsvetan K. Zahariev and Radomir I. Slavchov and Alia
V. Tadjer and Anela N. Ivanova",
title = "Fully atomistic molecular-mechanical model of liquid
alkane oils: Computational validation",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "10",
pages = "776--788",
day = "15",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23546",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:00 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2014",
}
@Article{Szklarczyk:2014:PEF,
author = "Oliwia M. Szklarczyk and Stephan J. Bachmann and
Wilfred F. van Gunsteren",
title = "A polarizable empirical force field for molecular
dynamics simulation of liquid hydrocarbons",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "10",
pages = "789--801",
day = "15",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23551",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:00 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2014",
}
@Article{Bendazzoli:2014:TPS,
author = "Gian Luigi Bendazzoli and Muammar {El Khatib} and
Stefano Evangelisti and Thierry Leininger",
title = "The total {Position Spread} in mixed-valence
compounds: a study on the {H4+} model system",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "10",
pages = "802--808",
day = "15",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23557",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:00 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Feb 2014",
}
@Article{Chiu:2014:PAE,
author = "Cheng-chau Chiu and Georgi N. Vayssilov and Alexander
Genest and Armando Borgna and Notker R{\"o}sch",
title = "Predicting adsorption enthalpies on silicalite and
{HZSM-5}: a benchmark study on {DFT} strategies
addressing dispersion interactions",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "10",
pages = "809--819",
day = "15",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23558",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:00 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Feb 2014",
}
@Article{Sanchez-Flores:2014:PAE,
author = "Eric Iv{\'a}n S{\'a}nchez-Flores and Rodrigo
Ch{\'a}vez-Calvillo and Todd A. Keith and Gabriel
Cuevas and Tom{\'a}s Rocha-Rinza and Fernando
Cort{\'e}s-Guzm{\'a}n",
title = "Properties of atoms in electronically excited
molecules within the formalism of {TDDFT}",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "10",
pages = "820--828",
day = "15",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23559",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:00 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See erratum \cite{Sanchez-Flores:2015:EPA}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Feb 2014",
}
@Article{Anonymous:2014:CIVba,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 11",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "11",
pages = "i--ii",
day = "30",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23596",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:02 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2014",
}
@Article{Anonymous:2014:CIVbb,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 11",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "11",
pages = "iii--iv",
day = "30",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23597",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:02 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2014",
}
@Article{Anonymous:2014:CIVbc,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 11",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "11",
pages = "v--vi",
day = "30",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23598",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:02 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2014",
}
@Article{Karamanis:2014:SNO,
author = "Panaghiotis Karamanis and Nicol{\'a}s Otero and Claude
Pouchan and Juan Jos{\'e} Torres and William Tiznado
and Aggelos Avramopoulos and Manthos G. Papadopoulos",
title = "Significant nonlinear-optical switching capacity in
atomic clusters built from silicon and lithium: a
combined ab initio and density functional study",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "11",
pages = "829--838",
day = "30",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23549",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:02 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2014",
}
@Article{Peintinger:2014:CCM,
author = "Michael F. Peintinger and Thomas Bredow",
title = "The cyclic cluster model at {Hartree--Fock} level",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "11",
pages = "839--846",
day = "30",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23550",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:02 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Feb 2014",
}
@Article{Kawamura:2014:QCA,
author = "Toshiaki Kawamura and Minori Abe and Masaichi Saito
and Masahiko Hada",
title = "Quantum-chemical analyses of aromaticity, {UV}
spectra, and {NMR} chemical shifts in
plumbacyclopentadienylidenes stabilized by {Lewis}
bases",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "11",
pages = "847--853",
day = "30",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23556",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:02 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Feb 2014",
}
@Article{Luchow:2014:MCB,
author = "Arne L{\"u}chow",
title = "Maxima of {|$ \Psi $ |2}: a connection between quantum
mechanics and {Lewis} structures",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "11",
pages = "854--864",
day = "30",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23561",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:02 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Feb 2014",
}
@Article{Takahashi:2014:DRF,
author = "Kazuaki Z. Takahashi",
title = "Design of a reaction field using a
linear-combination-based isotropic periodic sum
method",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "11",
pages = "865--875",
day = "30",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23562",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:02 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2014",
}
@Article{Plazinska:2014:FMB,
author = "Anita Plazinska and Wojciech Plazinski and Krzysztof
Jozwiak",
title = "Fast, metadynamics-based method for prediction of the
stereochemistry-dependent relative free energies of
ligand--receptor interactions",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "11",
pages = "876--882",
day = "30",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23563",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:02 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Feb 2014",
}
@Article{Torres:2014:TSR,
author = "Ana E. Torres and Guadalupe Castro and Ricardo
Pablo-Pedro and Fernando Colmenares",
title = "A two-step reaction scheme leading to singlet carbene
species that can be detected under matrix conditions
for the reaction of {Zr($^3$ F)} with either {CH$_3$F}
or {CH$_3$CN}",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "11",
pages = "883--890",
day = "30",
month = apr,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23564",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:02 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Feb 2014",
}
@Article{Anonymous:2014:CIVbd,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 12",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "12",
pages = "i--ii",
day = "5",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23600",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:04 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Apr 2014",
}
@Article{Anonymous:2014:CIVbe,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 12",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "12",
pages = "iii--iv",
day = "5",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23601",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:04 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Apr 2014",
}
@Article{Anonymous:2014:CIVbf,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 12",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "12",
pages = "v--vi",
day = "5",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23602",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:04 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Apr 2014",
}
@Article{Bandaru:2014:TDN,
author = "Sateesh Bandaru and Niall J. English and Andrew D.
Phillips and J. M. D. MacElroy",
title = "Towards the design of novel boron- and
nitrogen-substituted ammonia-borane and bifunctional
arene ruthenium catalysts for hydrogen storage",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "12",
pages = "891--903",
day = "5",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23534",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:04 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Feb 2014",
}
@Article{Zhang:2014:ECM,
author = "Yi-Quan Zhang and Cheng-Lin Luo and Qiang Zhang",
title = "Exchange coupling and magnetic anisotropy in a family
of bipyrimidyl radical-bridged dilanthanide complexes:
Density functional theory and ab initio calculations",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "12",
pages = "904--909",
day = "5",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23565",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:04 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2014",
}
@Article{Remya:2014:CCG,
author = "Karunakaran Remya and Cherumuttathu H. Suresh",
title = "Cooperativity and cluster growth patterns in
acetonitrile: a {DFT} study",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "12",
pages = "910--922",
day = "5",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23575",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:04 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Mar 2014",
}
@Article{Li:2014:MIG,
author = "Xinying Li",
title = "Metalophilic interaction in gold halide: Quantum
chemical study of {AuX (X = F--At)}",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "12",
pages = "923--931",
day = "5",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23577",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:04 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See erratum \cite{Li:2014:EMI}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Mar 2014",
}
@Article{Grinter:2014:BSA,
author = "Sam Z. Grinter and Xiaoqin Zou",
title = "A {Bayesian} statistical approach of improving
knowledge-based scoring functions for protein--ligand
interactions",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "12",
pages = "932--943",
day = "5",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23579",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:04 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Mar 2014",
}
@Article{Casanova:2014:HMT,
author = "David Casanova",
title = "How much tetraradical character is present in the
{Si$_6$ Ge$_9$} cluster?",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "12",
pages = "944--949",
day = "5",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23580",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:04 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Mar 2014",
}
@Article{Popov:2014:SNU,
author = "Petr Popov and Sergei Grudinin",
title = "Software News and Updates: Rapid determination of
{RMSDs} corresponding to macromolecular rigid body
motions",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "12",
pages = "950--956",
day = "5",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23569",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:04 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Feb 2014",
}
@Article{Jeong:2014:SNU,
author = "Jong Cheol Jeong and Sunhwan Jo and Emilia L. Wu and
Yifei Qi and Viviana Monje-Galvan and Min Sun Yeom and
Lev Gorenstein and Feng Chen and Jeffery B. Klauda and
Wonpil Im",
title = "Software News and Updates: {ST}-analyzer: a
{Web}-based user interface for simulation trajectory
analysis",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "12",
pages = "957--963",
day = "5",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23584",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:04 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Mar 2014",
}
@Article{Anonymous:2014:CIVbg,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 13",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "13",
pages = "i--ii",
day = "15",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23605",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:06 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Apr 2014",
}
@Article{Anonymous:2014:CIVbh,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 13",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "13",
pages = "iii--iv",
day = "15",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23606",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:06 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Apr 2014",
}
@Article{Zhao:2014:IDB,
author = "Dong-Xia Zhao and Zhong-Zhi Yang",
title = "Investigation of the distinction between {van der
Waals} interaction and chemical bonding based on the
{PAEM-MO} diagram",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "13",
pages = "965--977",
day = "15",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23570",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:06 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Feb 2014",
}
@Article{Ferro-Costas:2014:EEB,
author = "David Ferro-Costas and Ignacio P{\'e}rez-Juste and
Ricardo A. Mosquera",
title = "Electronegativity estimator built on {QTAIM}-based
domains of the bond electron density",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "13",
pages = "978--985",
day = "15",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23574",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:06 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Mar 2014",
}
@Article{Mollenhauer:2014:BPT,
author = "Doreen Mollenhauer and Nicola Gaston",
title = "A balanced procedure for the treatment of
cluster--ligand interactions on gold phosphine systems
in catalysis",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "13",
pages = "986--997",
day = "15",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23578",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:06 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2014",
}
@Article{Sun:2014:RCC,
author = "Zhi Sun and Henry F. {Schaefer III} and Yaoming Xie
and Yongdong Liu and Rugang Zhong",
title = "The reactions of {Cr(CO)$_6$}, {Fe(CO)$_5$}, and
{Ni(CO)$_4$} with {O$_2$} yield viable oxo-metal
carbonyls",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "13",
pages = "998--1009",
day = "15",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23585",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:06 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Mar 2014",
}
@Article{Chuev:2014:ESS,
author = "Gennady N. Chuev and Ivan Vyalov and Nikolaj Georgi",
title = "Extraction of site--site bridge functions and
effective pair potentials from simulations of polar
molecular liquids",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "13",
pages = "1010--1023",
day = "15",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23586",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:06 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Mar 2014",
}
@Article{Boulougouris:2014:FEC,
author = "Georgios C. Boulougouris",
title = "Free energy calculations, enhanced by a {Gaussian}
ansatz, for the ``chemical work'' distribution",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "13",
pages = "1024--1035",
day = "15",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23590",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:06 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Mar 2014",
}
@Article{Gramatica:2014:SNU,
author = "Paola Gramatica and Stefano Cassani and Nicola
Chirico",
title = "Software News and Updates: {QSARINS}-chem: {Insubria}
datasets and new {QSAR\slash QSPR} models for
environmental pollutants in {QSARINS}",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "13",
pages = "1036--1044",
day = "15",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23576",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:06 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2014",
}
@Article{Anonymous:2014:CIVbi,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 14",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "14",
pages = "i--ii",
day = "30",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23624",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:07 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Apr 2014",
}
@Article{Anonymous:2014:CII,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 35, Issue 14",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "14",
pages = "iii--iv",
day = "30",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23625",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:07 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Apr 2014",
}
@Article{Raupach:2014:QIB,
author = "Marc Raupach and Stefanie Dehnen and Ralf Tonner",
title = "Quantitative investigation of bonding characteristics
in ternary {Zintl} anions: Charge and energy analysis
of {[Sn$_2$ E$^{15}_2$ (ZnPh)]$^-$ (E$^{15}$ = Sb, Bi)}
and {[Sn$_2$ Sb$_5$ (ZnPh)$_2$]$^{3-}$}",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "14",
pages = "1045--1057",
day = "30",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23560",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:07 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Feb 2014",
}
@Article{Liu:2014:OAC,
author = "Haining Liu and C. Heath Turner",
title = "Oxygen adsorption characteristics on hybrid carbon and
boron-nitride nanotubes",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "14",
pages = "1058--1063",
day = "30",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23589",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:07 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Mar 2014",
}
@Article{Jung:2014:MCM,
author = "Jaewoon Jung and Takaharu Mori and Yuji Sugita",
title = "Midpoint cell method for hybrid {(MPI + OpenMP)}
parallelization of molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "14",
pages = "1064--1072",
day = "30",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23591",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:07 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Mar 2014",
}
@Article{Soydas:2014:AOO,
author = "Emine Soyda{\c{s}} and U{\u{g}}ur Bozkaya",
title = "Assessment of the orbital-optimized coupled-electron
pair theory for thermochemistry and kinetics: Improving
on {CCSD} and {CEPA(1)}",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "14",
pages = "1073--1081",
day = "30",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23592",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:07 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Mar 2014",
}
@Article{Hsu:2014:NPS,
author = "Po-Jen Hsu",
title = "A new perspective of shape recognition to discover the
phase transition of finite-size clusters",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "14",
pages = "1082--1092",
day = "30",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23593",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:07 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Mar 2014",
}
@Article{Tsuneda:2014:RIB,
author = "Takao Tsuneda and Raman K. Singh",
title = "Reactivity index based on orbital energies",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "14",
pages = "1093--1100",
day = "30",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23599",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:07 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Apr 2014",
}
@Article{Fu:2014:SNU,
author = "Biao Fu and Aleksandr B. Sahakyan and Carlo Camilloni
and Gian Gaetano Tartaglia and Emanuele Paci and Amedeo
Caflisch and Michele Vendruscolo and Andrea Cavalli",
title = "Software News and Updates: {ALMOST}: an all atom
molecular simulation toolkit for protein structure
determination",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "14",
pages = "1101--1105",
day = "30",
month = may,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23588",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:07 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Mar 2014",
}
@Article{Anonymous:2014:CIVbj,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 15",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "15",
pages = "i--ii",
day = "5",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23626",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:09 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Apr 2014",
}
@Article{Anonymous:2014:CIVbk,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 15",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "15",
pages = "iii--iv",
day = "5",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23627",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:09 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Apr 2014",
}
@Article{Zhu:2014:TPC,
author = "Hui Zhu and Zheng-Wang Qu",
title = "Toward product control in ring-opening oligomerization
of {9H-9}-borafluorenes",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "15",
pages = "1107--1110",
day = "5",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23555",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:09 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Feb 2014",
}
@Article{Xia:2014:IEP,
author = "Fei Xia and Dudu Tong and Lifeng Yang and Dayong Wang
and Steven C. H. Hoi and Patrice Koehl and Lanyuan Lu",
title = "Identifying essential pairwise interactions in elastic
network model using the alpha shape theory",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "15",
pages = "1111--1121",
day = "5",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23587",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:09 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2014",
}
@Article{Yan:2014:GGA,
author = "Xin Yan and Jiabo Li and Qiong Gu and Jun Xu",
title = "{gWEGA}: {GPU}-accelerated {WEGA} for molecular
superposition and shape comparison",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "15",
pages = "1122--1130",
day = "5",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23603",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:09 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Apr 2014",
}
@Article{Laurent:2014:TUE,
author = "Ad{\`e}le D. Laurent and Vitaly N. Glushkov and
Thibaut Very and Xavier Assfeld",
title = "Toward the understanding of the environmental effects
on core ionizations",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "15",
pages = "1131--1139",
day = "5",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23604",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:09 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Apr 2014",
}
@Article{Yamabe:2014:MCR,
author = "Shinichi Yamabe and Guixiang Zeng and Wei Guan and
Shigeyoshi Sakaki",
title = "{S$_N$1--S$_N$2} and {S$_N$2--S$_N$3} mechanistic
changes revealed by transition states of the hydrolyses
of benzyl chlorides and benzenesulfonyl chlorides",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "15",
pages = "1140--1148",
day = "5",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23607",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:09 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Apr 2014",
}
@Article{Carlsen:2014:UOE,
author = "Martin Carlsen",
title = "Using operators to expand the block matrices forming
the {Hessian} of a molecular potential",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "15",
pages = "1149--1158",
day = "5",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23609",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:09 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2014",
}
@Article{Ekesan:2014:TPE,
author = "Solen Ekesan and Seyit Kale and Judith Herzfeld",
title = "Transferable pseudoclassical electrons for aufbau of
atomic ions",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "15",
pages = "1159--1164",
day = "5",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23612",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:09 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Apr 2014",
}
@Article{Anonymous:2014:CIVbl,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 16",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "16",
pages = "i--ii",
day = "15",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23634",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:11 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 May 2014",
}
@Article{Anonymous:2014:CIVbm,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 16",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "16",
pages = "iii--iv",
day = "15",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23635",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:11 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 May 2014",
}
@Article{Matta:2014:MBB,
author = "Ch{\'e}rif F. Matta",
title = "Modeling biophysical and biological properties from
the characteristics of the molecular electron density,
electron localization and delocalization matrices, and
the electrostatic potential",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "16",
pages = "1165--1198",
day = "15",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23608",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:11 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Apr 2014",
}
@Article{DiPasquale:2014:MTS,
author = "Nicodemo {Di Pasquale} and Richard J. Gowers and Paola
Carbone",
title = "A multiple time step scheme for multiresolved models
of macromolecules",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "16",
pages = "1199--1207",
day = "15",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23594",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:11 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Mar 2014",
}
@Article{Mirzoev:2014:SIS,
author = "Alexander Mirzoev and Alexander P. Lyubartsev",
title = "Systematic implicit solvent coarse graining of
dimyristoylphosphatidylcholine lipids",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "16",
pages = "1208--1218",
day = "15",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23610",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:11 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Apr 2014",
}
@Article{Savelyev:2014:AAP,
author = "Alexey Savelyev and Alexander D. {MacKerell Jr.}",
title = "All-atom polarizable force field for {DNA} based on
the classical {Drude} oscillator model",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "16",
pages = "1219--1239",
day = "15",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23611",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:11 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Apr 2014",
}
@Article{Baba:2014:IFM,
author = "Takeshi Baba and Ryuhei Harada and Masayoshi Nakano
and Yasuteru Shigeta",
title = "On the induced-fit mechanism of substrate-enzyme
binding structures of nylon-oligomer hydrolase",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "16",
pages = "1240--1247",
day = "15",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23614",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:11 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Apr 2014",
}
@Article{Smith:2014:SES,
author = "Phillip V. Smith and Marian W. Radny and G. Ali Shah",
title = "Surface electronic structure calculations using the
{MBJLDA} potential: Application to {Si(111)2 $ \times $
1}",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "16",
pages = "1248--1254",
day = "15",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23615",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:11 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Apr 2014",
}
@Article{Hu:2014:SNU,
author = "Bingjie Hu and Markus A. Lill",
title = "Software News and Updates: {WATsite}: Hydration site
prediction program with {PyMOL} interface",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "16",
pages = "1255--1260",
day = "15",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23616",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:11 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Apr 2014",
}
@Article{Anonymous:2014:CIVbn,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 17",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "17",
pages = "i--ii",
day = "30",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23647",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:13 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2014",
}
@Article{Anonymous:2014:CIVbo,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 17",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "17",
pages = "iii--iv",
day = "30",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23648",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:13 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2014",
}
@Article{Mandado:2014:AER,
author = "Marcos Mandado and Nicol{\'a}s Ramos-Berdullas",
title = "Analyzing the electric response of molecular
conductors using ``electron deformation'' orbitals and
occupied-virtual electron transfer",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "17",
pages = "1261--1269",
day = "30",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23595",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:13 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Mar 2014",
}
@Article{Glukhova:2014:MFB,
author = "Olga E. Glukhova and Anna S. Kolesnikova and Michael
M. Slepchenkov and Vladislav V. Shunaev",
title = "Moving of fullerene between potential wells in the
external icosahedral shell",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "17",
pages = "1270--1277",
day = "30",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23620",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:13 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Apr 2014",
}
@Article{Wise:2014:NFF,
author = "Olivia Wise and Orkid Coskuner",
title = "New force field parameters for metalloproteins {I}:
Divalent copper ion centers including three histidine
residues and an oxygen-ligated amino acid residue",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "17",
pages = "1278--1289",
day = "30",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23622",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:13 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Apr 2014",
}
@Article{Campo-Cacharron:2014:IAU,
author = "Alba Campo-Cacharr{\'o}n and Enrique M. Cabaleiro-Lago
and Jorge A. Carrazana-Garc{\'\i}a and Jes{\'u}s
Rodr{\'\i}guez-Otero",
title = "Interaction of aromatic units of amino acids with
guanidinium cation: the interplay of $ \pi \cdots \pi
$, {XH$ \cdots \pi $} and {M}$^+ \cdots \pi$ contacts",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "17",
pages = "1290--1301",
day = "30",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23623",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:13 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Apr 2014",
}
@Article{Wong:2014:IPI,
author = "Kin-Yiu Wong and Yuqing Xu and Darrin M. York",
title = "Ab initio path-integral calculations of kinetic and
equilibrium isotope effects on base-catalyzed {RNA}
transphosphorylation models",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "17",
pages = "1302--1316",
day = "30",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23628",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:13 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 May 2014",
}
@Article{Panshenskov:2014:SNU,
author = "Mikhail Panshenskov and Ilia A. Solov'yov and Andrey
V. Solov'yov",
title = "Software News and Updates: Efficient {$3$D} kinetic
{Monte Carlo} method for modeling of molecular
structure and dynamics",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "17",
pages = "1317--1329",
day = "30",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23613",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:13 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Apr 2014",
}
@Article{Mogo:2014:SNU,
author = "C{\'e}sar Mogo and Jo{\~a}o Brand{\~a}o",
title = "Software News and Updates: The {READY} program:
Building a global potential energy surface and reactive
dynamic simulations for the hydrogen combustion",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "17",
pages = "1330--1337",
day = "30",
month = jun,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23621",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:13 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Apr 2014",
}
@Article{Anonymous:2014:CIVbp,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 18",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "18",
pages = "i--ii",
day = "5",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23659",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:14 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jun 2014",
}
@Article{Anonymous:2014:CIVbq,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 18",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "18",
pages = "iii--iv",
day = "5",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23660",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:14 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jun 2014",
}
@Article{Romero:2014:PDU,
author = "Ariadna Blanca Romero and Piotr M. Kowalski and George
Beridze and Hartmut Schlenz and Dirk Bosbach",
title = "Performance of {DFT+ U} method for prediction of
structural and thermodynamic parameters of
monazite-type ceramics",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "18",
pages = "1339--1346",
day = "5",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23618",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:14 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Apr 2014",
}
@Article{Maruyama:2014:MPI,
author = "Yutaka Maruyama and Norio Yoshida and Hiroto Tadano
and Daisuke Takahashi and Mitsuhisa Sato and Fumio
Hirata",
title = "Massively parallel implementation of {$3$D-RISM}
calculation with volumetric {$3$D-FFT}",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "18",
pages = "1347--1355",
day = "5",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23619",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:14 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Apr 2014",
}
@Article{San-Fabian:2014:CAR,
author = "Emilio San-Fabi{\'a}n and Federico Moscard{\'o}",
title = "Cyclobutadiene automerization and rotation of
ethylene: Energetics of the barriers by using
spin-polarized wave functions",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "18",
pages = "1356--1363",
day = "5",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23630",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:14 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 May 2014",
}
@Article{Chong:2014:SDA,
author = "Song-Ho Chong and Sihyun Ham",
title = "Site-directed analysis on protein hydrophobicity",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "18",
pages = "1364--1370",
day = "5",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23631",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:14 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 May 2014",
}
@Article{Gaillard:2014:PDM,
author = "Thomas Gaillard and Thomas Simonson",
title = "Pairwise decomposition of an {MMGBSA} energy function
for computational protein design",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "18",
pages = "1371--1387",
day = "5",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23637",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:14 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2014",
}
@Article{Pierens:2014:NSF,
author = "Gregory K. Pierens",
title = "{$^1$H} and {$^{13}$C} {NMR} scaling factors for the
calculation of chemical shifts in commonly used
solvents using density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "18",
pages = "1388--1394",
day = "5",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23638",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:14 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2014",
}
@Article{Garcia-Jacas:2014:SNU,
author = "C{\'e}sar R. Garc{\'\i}a-Jacas and Yovani
Marrero-Ponce and Liesner Acevedo-Mart{\'\i}nez and
Stephen J. Barigye and Jos{\'e} R.
Vald{\'e}s-Martin{\'\i} and Ernesto Contreras-Torres",
title = "Software News and Updates: {QuBiLS--MIDAS}: a parallel
free-software for molecular descriptors computation
based on multilinear algebraic maps",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "18",
pages = "1395--1409",
day = "5",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23640",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:14 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jun 2014",
}
@Article{Anonymous:2014:CIVbr,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 19",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "19",
pages = "i--ii",
day = "15",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23663",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:16 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jun 2014",
}
@Article{Anonymous:2014:CIVbs,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 19",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "19",
pages = "iii--iv",
day = "15",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23664",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:16 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jun 2014",
}
@Article{Roston:2014:SRM,
author = "Daniel Roston and Amnon Kohen and Dvir Doron and Dan
T. Major",
title = "Simulations of remote mutants of dihydrofolate
reductase reveal the nature of a network of residues
coupled to hydride transfer",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "19",
pages = "1411--1417",
day = "15",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23629",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:16 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 May 2014",
}
@Article{Dias:2014:MEP,
author = "Roberta P. Dias and Lin Li and Thereza A. Soares and
Emil Alexov",
title = "Modeling the electrostatic potential of asymmetric
lipopolysaccharide membranes: The {MEMPOT} algorithm
implemented in {DelPhi}",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "19",
pages = "1418--1429",
day = "15",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23632",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:16 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 May 2014",
}
@Article{Chiang:2014:TBH,
author = "Hsin-Lin Chiang and Chun-Jung Chen and Hisashi Okumura
and Chin-Kun Hu",
title = "Transformation between $ \alpha $-helix and $ \beta
$-sheet structures of one and two polyglutamine
peptides in explicit water molecules by
replica-exchange molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "19",
pages = "1430--1437",
day = "15",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23633",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:16 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2014",
}
@Article{Burger:2014:EPT,
author = "Steven K. Burger and Paul W. Ayers and Jeremy
Schofield",
title = "Efficient parameterization of torsional terms for
force fields",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "19",
pages = "1438--1445",
day = "15",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23636",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:16 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2014",
}
@Article{Futera:2014:RMR,
author = "Zden{\v{e}}k Futera and Jaroslav V. Burda",
title = "Reaction mechanism of {Ru(II)} piano-stool complexes:
Umbrella sampling {QM\slash MM MD} study",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "19",
pages = "1446--1456",
day = "15",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23639",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:16 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2014",
}
@Article{Marx:2014:MMS,
author = "Frans T. I. Marx and Johan H. L. Jordaan and Gerhard
Lachmann and Hermanus C. M. Vosloo",
title = "A {Molecular} modeling study of the changes of some
steric properties of the precatalysts during the olefin
metathesis reaction",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "19",
pages = "1457--1463",
day = "15",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23641",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:16 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2014",
}
@Article{Marx:2014:CLH,
author = "Frans T. I. Marx and Johan H. L. Jordaan and Gerhard
Lachmann and Hermanus C. M. Vosloo",
title = "A comparison of low and high activity precatalysts: Do
the calculated energy barriers during the
self-metathesis reaction of 1-{Octene} correlate with
the precatalyst metathesis activity?",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "19",
pages = "1464--1471",
day = "15",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23642",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:16 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 May 2014",
}
@Article{Anonymous:2014:CIVbt,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 20",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "20",
pages = "i--ii",
day = "30",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23667",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:18 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jun 2014",
}
@Article{Anonymous:2014:CIVbu,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 20",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "20",
pages = "iii--iv",
day = "30",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23668",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:18 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jun 2014",
}
@Article{Okoshi:2014:ASC,
author = "Masaki Okoshi and Hiromi Nakai",
title = "Acceleration of self-consistent field convergence in
ab initio molecular dynamics simulation with
multiconfigurational wave function",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "20",
pages = "1473--1480",
day = "30",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23617",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:18 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Apr 2014",
}
@Article{Smeeton:2014:VEL,
author = "Lewis C. Smeeton and Mark T. Oakley and Roy L.
Johnston",
title = "Visualizing energy landscapes with metric
disconnectivity graphs",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "20",
pages = "1481--1490",
day = "30",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23643",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:18 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2014",
}
@Article{Hu:2014:SCM,
author = "Hao Hu and Lin Shen",
title = "In silico concurrent multisite {pH} titration in
proteins",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "20",
pages = "1491--1498",
day = "30",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23645",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:18 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jun 2014",
}
@Article{Weinhold:2014:BTH,
author = "Frank Weinhold and Paul von Ragu{\'e} Schleyer and
William Chadwick McKee",
title = "{Bay}-type {H$ \cdots $H} ``bonding'' in
cis-$2$-butene and related species: {QTAIM} versus
{NBO} description",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "20",
pages = "1499--1508",
day = "30",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23654",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:18 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jun 2014",
}
@Article{Risthaus:2014:ING,
author = "Tobias Risthaus and Marc Steinmetz and Stefan Grimme",
title = "Implementation of nuclear gradients of range-separated
hybrid density functionals and benchmarking on
rotational constants for organic molecules",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "20",
pages = "1509--1516",
day = "30",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23649",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:18 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2014",
}
@Article{Hayami:2014:EAC,
author = "Masao Hayami and Junji Seino and Hiromi Nakai",
title = "Extension of accompanying coordinate expansion and
recurrence relation method for general-contraction
basis sets",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "20",
pages = "1517--1527",
day = "30",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23646",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:18 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Jun 2014",
}
@Article{Dien:2014:SNU,
author = "Hung Dien and Charlotte M. Deane and Bernhard Knapp",
title = "Software News and Updates: {Gro2mat}: a package to
efficiently read {{\tt gromacs}} output in {MATLAB}",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "20",
pages = "1528--1531",
day = "30",
month = jul,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23650",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:18 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jun 2014",
}
@Article{Anonymous:2014:CIVbv,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 21",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "21",
pages = "i--ii",
day = "5",
month = aug,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23681",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:19 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jun 2014",
}
@Article{Anonymous:2014:CIVbw,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 21",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "21",
pages = "iii--iv",
day = "5",
month = aug,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23682",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:19 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jun 2014",
}
@Article{Campo-Cacharron:2014:IBI,
author = "Alba Campo-Cacharr{\'o}n and Enrique M. Cabaleiro-Lago
and Jes{\'u}s Rodr{\'\i}guez-Otero",
title = "Interaction between ions and substituted buckybowls: a
comprehensive computational study",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "21",
pages = "1533--1544",
day = "5",
month = aug,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23644",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:19 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 May 2014",
}
@Article{Mohammed:2014:DRP,
author = "Ahmed A. K. Mohammed and Steven K. Burger and Paul W.
Ayers",
title = "Drug release by {pH}-responsive molecular tweezers:
Atomistic details from molecular modeling",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "21",
pages = "1545--1551",
day = "5",
month = aug,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23652",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:19 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jun 2014",
}
@Article{Kessler:2014:MDH,
author = "Ji{\v{r}}{\'\i} Kessler and Petr Bou{\v{r}}",
title = "Molecular dynamics with helical periodic boundary
conditions",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "21",
pages = "1552--1559",
day = "5",
month = aug,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23653",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:19 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jun 2014",
}
@Article{Liu:2014:MDA,
author = "Po-Chun Liu and Wei-Ping Hu",
title = "The {MC-DFT} approach including the {SCS-MP2} energies
to the new minnesota-type functionals",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "21",
pages = "1560--1567",
day = "5",
month = aug,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23656",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:19 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2014",
}
@Article{Kaur:2014:MIN,
author = "Gurpreet Kaur and Vikas",
title = "On the mechanism of intramolecular nitrogen-atom
hopping in the carbon chain of {C$_6$N} radical: a
plausible 3c--4e crossover $ \pi $--long-bond",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "21",
pages = "1568--1576",
day = "5",
month = aug,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23657",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:19 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2014",
}
@Article{Devereux:2014:SFA,
author = "Mike Devereux and Nohad Gresh and Jean-Philip Piquemal
and Markus Meuwly",
title = "A supervised fitting approach to force field
parametrization with application to the {SIBFA}
polarizable force field",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "21",
pages = "1577--1591",
day = "5",
month = aug,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23661",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:19 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jun 2014",
}
@Article{Sakuraba:2014:SNU,
author = "Shun Sakuraba and Nobuyuki Matubayasi",
title = "Software News and Updates: {Ermod}: Fast and versatile
computation software for solvation free energy with
approximate theory of solutions",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "21",
pages = "1592--1608",
day = "5",
month = aug,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23651",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:19 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2014",
}
@Article{Anonymous:2014:CIVbx,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 22",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "22",
pages = "i--ii",
day = "15",
month = aug,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23691",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:21 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jul 2014",
}
@Article{Anonymous:2014:CIVby,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 22",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "22",
pages = "iii--iv",
day = "15",
month = aug,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23692",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:21 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jul 2014",
}
@Article{Farahani:2014:RTS,
author = "Pooria Farahani and Daniel Roca-Sanju{\'a}n and
Francesco Aquilante",
title = "Review: a two-scale approach to electron correlation
in multiconfigurational perturbation theory",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "22",
pages = "1609--1617",
day = "15",
month = aug,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23666",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:21 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jul 2014",
}
@Article{Dieterich:2014:GBS,
author = "Johannes M. Dieterich and Bernd Hartke",
title = "A graph-based short-cut to low-energy structures",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "22",
pages = "1618--1620",
day = "15",
month = aug,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23669",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:21 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jun 2014",
}
@Article{Hassan:2014:ITS,
author = "Sergio A. Hassan",
title = "Implicit treatment of solvent dispersion forces in
protein simulations",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "22",
pages = "1621--1629",
day = "15",
month = aug,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23655",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:21 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jun 2014",
}
@Article{Pham:2014:DFT,
author = "My-Phuong Pham and Buu Q. Pham and Lam K. Huynh and Ha
Q. Pham and Maurice J. Marks and Thanh N. Truong",
title = "Density functional theory study on mechanisms of
epoxy-phenol curing reaction",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "22",
pages = "1630--1640",
day = "15",
month = aug,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23658",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:21 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jun 2014",
}
@Article{Ryzhikov:2014:ECB,
author = "Maxim R. Ryzhikov and Vladimir A. Slepkov and Svetlana
G. Kozlova and Svyatoslav P. Gabuda",
title = "Evolution of chemical bonding and electron density
rearrangements during {D$_{3h}$ D$_{3d}$} reaction in
monolayered {TiS$_2$}: a {QTAIM} and {ELF} study",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "22",
pages = "1641--1645",
day = "15",
month = aug,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23662",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:21 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jun 2014",
}
@Article{Zhang:2014:TSG,
author = "Yunju Zhang and Jingyu Sun and Wanqiao Zhang and
Yizhen Tang and Rongshun Wang",
title = "Theoretical study on the gas phase reaction of
propargyl alcohol with hydroxyl radical",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "22",
pages = "1646--1656",
day = "15",
month = aug,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23670",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:21 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jul 2014",
}
@Article{Zhao:2014:DSE,
author = "Pei Zhao and Tao Yang and Yi-Jun Guo and Jing-Shuang
Dang and Xiang Zhao and Shigeru Nagase",
title = "Dimetallic sulfide endohedral metallofullerene
{Sc$_2$S@C$_{76}$}: Density functional theory
characterization",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "22",
pages = "1657--1663",
day = "15",
month = aug,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23671",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:21 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jun 2014",
}
@Article{Li:2014:EMI,
author = "Xinying Li",
title = "Erratum: Metalophilic interaction in gold halide:
Quantum chemical study of {AuX (X = F--At)}",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "22",
pages = "1664--1664",
day = "15",
month = aug,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23665",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:21 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Li:2014:MIG}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Jul 2014",
}
@Article{Anonymous:2014:CIVbz,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 23",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "23",
pages = "i--ii",
day = "5",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23695",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:23 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jul 2014",
}
@Article{Anonymous:2014:CIVca,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 23",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "23",
pages = "iii--iv",
day = "5",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23696",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:23 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jul 2014",
}
@Article{Spivak:2014:ICM,
author = "Mariano Spivak and Celestino Angeli and Carmen J.
Calzado and Coen de Graaf",
title = "Improving the calculation of magnetic coupling
constants in {MRPT} methods",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "23",
pages = "1665--1671",
day = "5",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23672",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:23 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Jul 2014",
}
@Article{Zinovjev:2014:ECR,
author = "Kirill Zinovjev and I{\~n}aki Tu{\~n}{\'o}n",
title = "Exploring chemical reactivity of complex systems with
path-based coordinates: Role of the distance metric",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "23",
pages = "1672--1681",
day = "5",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23673",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:23 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Jul 2014",
}
@Article{Zhang:2014:REG,
author = "Weihong Zhang and Jianhan Chen",
title = "Replica exchange with guided annealing for accelerated
sampling of disordered protein conformations",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "23",
pages = "1682--1689",
day = "5",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23675",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:23 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jul 2014",
}
@Article{Yang:2014:VSP,
author = "Zhong-Zhi Yang and Jian-Jiang Wang and Dong-Xia Zhao",
title = "Valence state parameters of all transition metal atoms
in metalloproteins --- development of {ABEEM$ \sigma
\pi $} fluctuating charge force field",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "23",
pages = "1690--1706",
day = "5",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23676",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:23 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jul 2014",
}
@Article{Jahangiri:2014:PDF,
author = "Soran Jahangiri and Lemin Cai and Gilles H.
Peslherbe",
title = "Performance of density-functional tight-binding models
in describing hydrogen-bonded anionic-water clusters",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "23",
pages = "1707--1715",
day = "5",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23677",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:23 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jul 2014",
}
@Article{Hofener:2014:CCF,
author = "Sebastian H{\"o}fener",
title = "Coupled-cluster frozen-density embedding using
resolution of the identity methods",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "23",
pages = "1716--1724",
day = "5",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23679",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:23 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jul 2014",
}
@Article{Hrda:2014:SNU,
author = "Marcela Hrd{\'a} and Tom{\'a}{\v{s}} Kulich and Michal
Repisk{\'y} and Jozef Noga and Olga L. Malkina and
Vladimir G. Malkin",
title = "Software News and Updates: Implementation of the
diagonalization-free algorithm in the self-consistent
field procedure within the four-component relativistic
scheme",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "23",
pages = "1725--1737",
day = "5",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23674",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:23 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jul 2014",
}
@Article{Anonymous:2014:CIVcb,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 24",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "24",
pages = "i--ii",
day = "15",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23709",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:24 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Aug 2014",
}
@Article{Anonymous:2014:CIVcc,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 24",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "24",
pages = "iii--iv",
day = "15",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23710",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:24 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Aug 2014",
}
@Article{Jablonski:2014:RBS,
author = "Miros{\l}aw Jab{\l}o{\'n}ski",
title = "Red and blue shifted hydridic bonds",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "24",
pages = "1739--1747",
day = "15",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23678",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:24 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jul 2014",
}
@Article{Kingsley:2014:ILI,
author = "Laura J. Kingsley and Markus A. Lill",
title = "Including ligand-induced protein flexibility into
protein tunnel prediction",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "24",
pages = "1748--1756",
day = "15",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23680",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:24 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jul 2014",
}
@Article{Law:2014:PFE,
author = "Sean M. Law and Aaron T. Frank and Charles L. {Brooks
III}",
title = "{PCASSO}: a fast and efficient {C$\alpha$}-based
method for accurately assigning protein secondary
structure elements",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "24",
pages = "1757--1761",
day = "15",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23683",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:24 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jul 2014",
}
@Article{Tsipis:2014:DAS,
author = "Athanassios C. Tsipis",
title = "{DFT} assessment of the spectroscopic constants and
absorption spectra of neutral and charged diatomic
species of group 11 and 14 elements",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "24",
pages = "1762--1777",
day = "15",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23684",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:24 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jul 2014",
}
@Article{Pezeshki:2014:MDS,
author = "Soroosh Pezeshki and Hai Lin",
title = "Molecular dynamics simulations of ion solvation by
flexible-boundary {QM\slash MM}: On-the-fly partial
charge transfer between {QM} and {MM} subsystems",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "24",
pages = "1778--1788",
day = "15",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23685",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:24 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jul 2014",
}
@Article{Lorenz:2014:BDG,
author = "Marco Lorenz and Bartolomeo Civalleri and Lorenzo
Maschio and Mauro Sgroi and Daniele Pullini",
title = "Benchmarking dispersion and geometrical counterpoise
corrections for cost-effective large-scale {DFT}
calculations of water adsorption on graphene",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "24",
pages = "1789--1800",
day = "15",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23686",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:24 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jul 2014",
}
@Article{Grebner:2014:SNU,
author = "Christoph Grebner and Johannes Becker and Daniel Weber
and Daniel Bellinger and Maxim Tafipolski and Charlotte
Br{\"u}ckner and Bernd Engels",
title = "Software News and Updates: {CAST}: a new program
package for the accurate characterization of large and
flexible molecular systems",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "24",
pages = "1801--1807",
day = "15",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23687",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:24 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jul 2014",
}
@Article{Anonymous:2014:CIVcd,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 25",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "25",
pages = "i--ii",
day = "30",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23722",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:26 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Aug 2014",
}
@Article{Anonymous:2014:CIVce,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 25",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "25",
pages = "iii--iv",
day = "30",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23723",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:26 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Aug 2014",
}
@Article{Pedersen:2014:BSE,
author = "Morten N. Pedersen and Erik D. Hedeg{\aa}rd and Jacob
Kongsted",
title = "Basis set error estimation for {DFT} calculations of
electronic g-tensors for transition metal complexes",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "25",
pages = "1809--1814",
day = "30",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23688",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:26 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jul 2014",
}
@Article{Pelloni:2014:CCS,
author = "Stefano Pelloni and Inmaculada Garc{\'\i}a Cuesta",
title = "{CCSD--CTOCD} static dipole shielding polarizability
for quantification of the chiral {NMR} effects in
oxaziridine derivatives",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "25",
pages = "1815--1823",
day = "30",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23689",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:26 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jul 2014",
}
@Article{Koes:2014:SBV,
author = "David Ryan Koes and Carlos J. Camacho",
title = "Shape-based virtual screening with volumetric aligned
molecular shapes",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "25",
pages = "1824--1834",
day = "30",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23690",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:26 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jul 2014",
}
@Article{Negami:2014:CGM,
author = "Tatsuki Negami and Kentaro Shimizu and Tohru Terada",
title = "Coarse-grained molecular dynamics simulations of
protein--ligand binding",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "25",
pages = "1835--1845",
day = "30",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23693",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:26 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Jul 2014",
}
@Article{Nieto:2014:BNM,
author = "Carlos T. Nieto and David D{\'\i}ez and Narciso M.
Garrido",
title = "To be or not to be butterfly: New mechanistic insights
in the {Aza--Michael} asymmetric addition of lithium
{(R)-N-benzyl-N-($ \alpha $-methylbenzyl)amide}",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "25",
pages = "1846--1853",
day = "30",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23694",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:26 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jul 2014",
}
@Article{Garay:2014:FAC,
author = "Pablo G. Garay and Osvaldo A. Martin and Harold A.
Scheraga and Jorge A. Vila",
title = "Factors affecting the computation of the {$^{13}$C}
shielding in disaccharides",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "25",
pages = "1854--1864",
day = "30",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23697",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:26 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jul 2014",
}
@Article{Zerbetto:2014:LSF,
author = "Mirco Zerbetto and Andrea Piserchia and Diego
Frezzato",
title = "Looking for some free energy? {Call} {JEFREE}
(\ldots)",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "25",
pages = "1865--1881",
day = "30",
month = sep,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23701",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Aug 27 06:34:26 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Aug 2014",
}
@Article{Anonymous:2014:CIVcf,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 26",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "26",
pages = "i--ii",
day = "5",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23731",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:35 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Sep 2014",
}
@Article{Anonymous:2014:CIVcg,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 26",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "26",
pages = "iii--iv",
day = "5",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23732",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:35 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Sep 2014",
}
@Article{Eskandari:2014:HHI,
author = "Kiamars Eskandari and Christian {Van Alsenoy}",
title = "Hydrogen--hydrogen interaction in planar biphenyl: a
theoretical study based on the interacting quantum
atoms and {Hirshfeld} atomic energy partitioning
methods",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "26",
pages = "1883--1889",
day = "5",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23698",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:35 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Jul 2014",
}
@Article{Le:2014:SIK,
author = "Thong Nguyen-Minh Le and Bin Liu and Lam K. Huynh",
title = "{SurfKin}: an ab initio kinetic code for modeling
surface reactions",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "26",
pages = "1890--1899",
day = "5",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23704",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:35 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Aug 2014",
}
@Article{Wenzel:2014:CCL,
author = "Jan Wenzel and Michael Wormit and Andreas Dreuw",
title = "Calculating core-level excitations and {X}-ray
absorption spectra of medium-sized closed-shell
molecules with the algebraic--diagrammatic construction
scheme for the polarization propagator",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "26",
pages = "1900--1915",
day = "5",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23703",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:35 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Aug 2014",
}
@Article{Rezapour:2014:MSU,
author = "Mohammad Reza Rezapour and Arunkumar Chitteth Rajan
and Kwang S. Kim",
title = "Molecular sensing using armchair graphene nanoribbon",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "26",
pages = "1916--1920",
day = "5",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23705",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:35 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Aug 2014",
}
@Article{Matanovic:2014:ADF,
author = "Ivana Matanovi{\'c} and Plamen Atanassov and Boris
Kiefer and Fernando H. Garzon and Neil J. Henson",
title = "Applicability of density functional theory in
reproducing accurate vibrational spectra of surface
bound species",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "26",
pages = "1921--1929",
day = "5",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23707",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:35 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Aug 2014",
}
@Article{Baldovi:2014:LEU,
author = "Jos{\'e} J. Baldov{\'\i} and Juan M. Clemente-Juan and
Eugenio Coronado and Alejandro Gaita-Ari{\~n}o and
Andrew Palii",
title = "Letters to the {Editor}: An updated version of the
computational package {SIMPRE} that uses the standard
conventions for {Stevens} crystal field parameters",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "26",
pages = "1930--1934",
day = "5",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23699",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:35 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Aug 2014",
}
@Article{Karbowiak:2014:LES,
author = "Miros{\l}aw Karbowiak and Czes{\l}aw Rudowicz",
title = "Letters to the {Editor}: Software package {SIMPRE} ---
Revisited",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "26",
pages = "1935--1941",
day = "5",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23700",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:35 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Aug 2014",
}
@Article{Anonymous:2014:CIVch,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 27",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "27",
pages = "i--ii",
day = "15",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23746",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:37 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Sep 2014",
}
@Article{Anonymous:2014:CIVci,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 27",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "27",
pages = "iii--iv",
day = "15",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23747",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:37 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Sep 2014",
}
@Article{Hoffmann:2014:IID,
author = "Alexander Hoffmann and Richard Grunzke and Sonja
Herres-Pawlis",
title = "Insights into the influence of dispersion correction
in the theoretical treatment of guanidine--quinoline
{copper(I)} complexes",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "27",
pages = "1943--1950",
day = "15",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23706",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:37 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Aug 2014",
}
@Article{Nantasenamat:2014:IOS,
author = "Chanin Nantasenamat and Saw Simeon and Wiwat
Owasirikul and Napat Songtawee and Maris Lapins and
Virapong Prachayasittikul and Jarl E. S. Wikberg",
title = "Illuminating the origins of spectral properties of
green fluorescent proteins via proteochemometric and
molecular modeling",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "27",
pages = "1951--1966",
day = "15",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23708",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:37 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Aug 2014",
}
@Article{Liu:2014:ASM,
author = "Xiao-Jing Liu and Ian Hamilton",
title = "Adsorption of small molecules on helical gold
nanorods: a relativistic density functional study",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "27",
pages = "1967--1976",
day = "15",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23711",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:37 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Aug 2014",
}
@Article{Shukla:2014:PWD,
author = "Manoj K. Shukla and Frances Hill",
title = "Plane-wave density functional theory investigation of
adsorption of 2,4,6-trinitrotoluene on
{Al}-hydroxylated (0001) surface of ($ 4 \times 4$) $
\alpha $-alumina",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "27",
pages = "1977--1985",
day = "15",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23712",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:37 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Aug 2014",
}
@Article{Chen:2014:ESN,
author = "Wei Chen and Jana K. Shen",
title = "Effects of system net charge and electrostatic
truncation on all-atom constant {pH} molecular
dynamics",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "27",
pages = "1986--1996",
day = "15",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23713",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:37 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Aug 2014",
}
@Article{Wu:2014:SNU,
author = "Emilia L. Wu and Xi Cheng and Sunhwan Jo and Huan Rui
and Kevin C. Song and Eder M. D{\'a}vila-Contreras and
Yifei Qi and Jumin Lee and Viviana Monje-Galvan and
Richard M. Venable and Jeffery B. Klauda and Wonpil
Im",
title = "Software News and Updates: {CHARMM--GUI Membrane
Builder} toward realistic biological membrane
simulations",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "27",
pages = "1997--2004",
day = "15",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23702",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:37 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Aug 2014",
}
@Article{DiDomizio:2014:SNU,
author = "Alessandro {Di Domizio} and Alessandro Vitriolo and
Giulio Vistoli and Alessandro Pedretti",
title = "Software News and Updates: {SPILLO--PBSS}: Detecting
hidden binding sites within protein {$3$D}-structures
through a flexible structure-based approach",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "27",
pages = "2005--2017",
day = "15",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23714",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:37 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Sep 2014",
}
@Article{Anonymous:2014:CIVcj,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 28",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "28",
pages = "i--ii",
day = "30",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23749",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:41 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Sep 2014",
}
@Article{Anonymous:2014:CIVck,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 28",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "28",
pages = "iii--iv",
day = "30",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23750",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:41 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Sep 2014",
}
@Article{Galano:2014:KRM,
author = "Annia Galano and Juan Ra{\'u}l Alvarez-Idaboy",
title = "Kinetics of radical-molecule reactions in aqueous
solution: a benchmark study of the performance of
density functional methods",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "28",
pages = "2019--2026",
day = "30",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23715",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:41 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Aug 2014",
}
@Article{Setzler:2014:SIG,
author = "Julia Setzler and Carolin Seith and Martin Brieg and
Wolfgang Wenzel",
title = "{SLIM}: an improved generalized {Born} implicit
membrane model",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "28",
pages = "2027--2039",
day = "30",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23717",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:41 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Sep 2014",
}
@Article{Lyons:2014:PBC,
author = "James Lyons and Abdollah Dehzangi and Rhys Heffernan
and Alok Sharma and Kuldip Paliwal and Abdul Sattar and
Yaoqi Zhou and Yuedong Yang",
title = "Predicting backbone {C$ \alpha $} angles and dihedrals
from protein sequences by stacked sparse auto-encoder
deep neural network",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "28",
pages = "2040--2046",
day = "30",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23718",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:41 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Sep 2014",
}
@Article{Arfeen:2014:ICC,
author = "Minhajul Arfeen and Dhilon S. Patel and Sheenu Abbat
and Nikhil Taxak and Prasad V. Bharatam",
title = "Importance of cytochromes in cyclization reactions:
Quantum chemical study on a model reaction of proguanil
to cycloguanil",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "28",
pages = "2047--2055",
day = "30",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23719",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:41 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Sep 2014",
}
@Article{Limpanuparb:2014:RCO,
author = "Taweetham Limpanuparb and Josh Milthorpe and Alistair
P. Rendell",
title = "Resolutions of the {Coulomb} operator: {VIII}.
{Parallel} implementation using the modern programming
language {X10}",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "28",
pages = "2056--2069",
day = "30",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23720",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:41 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Sep 2014",
}
@Article{Andersson:2014:PHE,
author = "Martin P. Andersson and Susan L. S. Stipp",
title = "Predicting hydration energies for multivalent ions",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "28",
pages = "2070--2075",
day = "30",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23733",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:41 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Sep 2014",
}
@Article{Riahi:2014:SNU,
author = "Saleh Riahi and Christopher N. Rowley",
title = "Software News and Updates: The {CHARMM--TURBOMOLE}
interface for efficient and accurate {QM\slash MM}
molecular dynamics, free energies, and excited state
properties",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "28",
pages = "2076--2086",
day = "30",
month = oct,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23716",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:41 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Sep 2014",
}
@Article{Anonymous:2014:CIVcl,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 29",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "29",
pages = "i--ii",
day = "5",
month = nov,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23754",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:44 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Sep 2014",
}
@Article{Anonymous:2014:CIVcm,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 29",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "29",
pages = "iii--iv",
day = "5",
month = nov,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23755",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:44 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Sep 2014",
}
@Article{Pol-Fachin:2014:EVG,
author = "Laercio Pol-Fachin and Hugo Verli and Roberto D.
Lins",
title = "Extension and validation of the {GROMOS 53A6$_{glyc}$}
parameter set for glycoproteins",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "29",
pages = "2087--2095",
day = "5",
month = nov,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23721",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:44 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Sep 2014",
}
@Article{Gresh:2014:PMM,
author = "Nohad Gresh and Krystel {El Hage} and David Perahia
and Jean-Philip Piquemal and Catherine Berthomieu and
Doroth{\'e}e Berthomieu",
title = "Polarizable molecular mechanics studies of
{Cu(I)\slash Zn(II)} superoxide dismutase: Bimetallic
binding site and structured waters",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "29",
pages = "2096--2106",
day = "5",
month = nov,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23724",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:44 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Sep 2014",
}
@Article{Alberto:2014:ESI,
author = "Marta E. Alberto and Gloria Mazzone and Angelo D.
Quartarolo and Flavio Fortes Ramos Sousa and Emilia
Sicilia and Nino Russo",
title = "Electronic spectra and intersystem spin-orbit coupling
in 1,2- and 1,3-squaraines",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "29",
pages = "2107--2113",
day = "5",
month = nov,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23725",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:44 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Sep 2014",
}
@Article{Lucas:2014:UCM,
author = "Xavier Lucas and Stefan G{\"u}nther",
title = "Using chiral molecules as an approach to address
low-druggability recognition sites",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "29",
pages = "2114--2121",
day = "5",
month = nov,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23726",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:44 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Sep 2014",
}
@Article{Sala:2014:SET,
author = "Oliver Sala and Hans Peter L{\"u}thi and Antonio
Togni",
title = "The solvent effect on two competing reaction
mechanisms involving hypervalent iodine reagents ($
\lambda^3$-iodanes): Facing the limit of the stationary
quantum chemical approach",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "29",
pages = "2122--2131",
day = "5",
month = nov,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23727",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:44 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Sep 2014",
}
@Article{Yamagishi:2014:NSA,
author = "Junya Yamagishi and Noriaki Okimoto and Gentaro
Morimoto and Makoto Taiji",
title = "A new set of atomic radii for accurate estimation of
solvation free energy by {Poisson--Boltzmann} solvent
model",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "29",
pages = "2132--2139",
day = "5",
month = nov,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23728",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:44 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Sep 2014",
}
@Article{Fernandez:2014:COA,
author = "Israel Fern{\'a}ndez and Lando P. Wolters and F.
Matthias Bickelhaupt",
title = "Controlling the oxidative addition of aryl halides to
{Au(I)}",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "29",
pages = "2140--2145",
day = "5",
month = nov,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23734",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:44 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Sep 2014",
}
@Article{Hoffmann:2014:GOB,
author = "Alexander Hoffmann and Martin Rohrm{\"u}ller and Anton
Jesser and Ines dos Santos Vieira and Wolf Gero Schmidt
and Sonja Herres-Pawlis",
title = "Geometrical and optical benchmarking of {copper(II)}
guanidine--quinoline complexes: Insights from {TD--DFT}
and many-body perturbation theory (part {II})",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "29",
pages = "2146--2161",
day = "5",
month = nov,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23740",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:44 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See corrigendum \cite{Hoffmann:2015:ECG}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Sep 2014",
}
@Article{Anonymous:2014:CIVcn,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 30",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "30",
pages = "i--ii",
day = "15",
month = nov,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23759",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:46 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2014",
}
@Article{Anonymous:2014:CIVco,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 30",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "30",
pages = "iii--iv",
day = "15",
month = nov,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23760",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:46 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2014",
}
@Article{Fukuda:2014:EPS,
author = "Ryoichi Fukuda and Masahiro Ehara",
title = "Efficiency of perturbation-selection and its orbital
dependence in the {SAC--CI} calculations for valence
excitations of medium-size molecules",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "30",
pages = "2163--2176",
day = "15",
month = nov,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23729",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:46 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Sep 2014",
}
@Article{Zhao:2014:CBP,
author = "Huiying Zhao and Yuedong Yang and Mark von Itzstein
and Yaoqi Zhou",
title = "Carbohydrate-binding protein identification by
coupling structural similarity searching with binding
affinity prediction",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "30",
pages = "2177--2183",
day = "15",
month = nov,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23730",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:46 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Sep 2014",
}
@Article{Falklof:2014:DBK,
author = "Olle Falkl{\"o}f and Bo Durbeej",
title = "Distinguishing between keto--enol and acid--base forms
of firefly oxyluciferin through calculation of
excited-state equilibrium constants",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "30",
pages = "2184--2194",
day = "15",
month = nov,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23735",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:46 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Sep 2014",
}
@Article{Yamabe:2014:DSP,
author = "Shinichi Yamabe and Guixiang Zeng and Wei Guan and
Shigeyoshi Sakaki",
title = "A {DFT} study on proton transfers in hydrolysis
reactions of phosphate dianion and sulfate monoanion",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "30",
pages = "2195--2204",
day = "15",
month = nov,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23736",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:46 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Sep 2014",
}
@Article{Heit:2014:ESG,
author = "Yonaton Heit and Gregory J. O. Beran",
title = "Exploiting space-group symmetry in fragment-based
molecular crystal calculations",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "30",
pages = "2205--2214",
day = "15",
month = nov,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23737",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:46 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Sep 2014",
}
@Article{Voelz:2014:BIC,
author = "Vincent A. Voelz and Guangfeng Zhou",
title = "{Bayesian} inference of conformational state
populations from computational models and sparse
experimental observables",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "30",
pages = "2215--2224",
day = "15",
month = nov,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23738",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:46 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Sep 2014",
}
@Article{Berco:2014:SHT,
author = "Dan Berco and Chin-Kun Hu",
title = "A spherical harmonic transform spectral analysis of a
localized surface plasmon on a gold nano shell",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "30",
pages = "2225--2230",
day = "15",
month = nov,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23741",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:46 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See corrigendum \cite{Anonymous:2015:ECS}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2014",
}
@Article{Anonymous:2014:CIVcp,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 31",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "31",
pages = "i--ii",
day = "5",
month = dec,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23768",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:48 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Oct 2014",
}
@Article{Anonymous:2014:CIVcq,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 31",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "31",
pages = "iii--iv",
day = "5",
month = dec,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23769",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:48 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Oct 2014",
}
@Article{Fu:2014:MIN,
author = "Bing Fu and Li Chen and Feifei Wang and Yiqun Xie and
Xiang Ye",
title = "Melting of icosahedral nickel clusters under
hydrostatic pressure",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "31",
pages = "2231--2238",
day = "5",
month = dec,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23739",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:48 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Sep 2014",
}
@Article{vonAppen:2014:IMS,
author = "J{\"o}rg von Appen and Richard Dronskowski and Aurab
Chakrabarty and Tilmann Hickel and Robert Spatschek and
J{\"o}rg Neugebauer",
title = "Impact of {Mn} on the solution enthalpy of hydrogen in
austenitic {Fe--Mn} alloys: a first-principles study",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "31",
pages = "2239--2244",
day = "5",
month = dec,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23742",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:48 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Sep 2014",
}
@Article{Larsen:2014:GMI,
author = "Adrien B. Larsen and Jeffrey R. Wagner and Saugat
Kandel and Romelia Salomon-Ferrer and Nagarajan Vaidehi
and Abhinandan Jain",
title = "{GneimoSim}: a modular internal coordinates molecular
dynamics simulation package",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "31",
pages = "2245--2255",
day = "5",
month = dec,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23743",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:48 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Sep 2014",
}
@Article{Zeller:2014:ECR,
author = "Fabian Zeller and Martin Zacharias",
title = "Efficient calculation of relative binding free
energies by umbrella sampling perturbation",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "31",
pages = "2256--2262",
day = "5",
month = dec,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23744",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:48 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Sep 2014",
}
@Article{Carter:2014:VWC,
author = "Damien J. Carter and Andrew L. Rohl",
title = "{van der Waals} corrected density functional
calculations of the adsorption of benzene on the {Cu}
(111) surface",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "31",
pages = "2263--2271",
day = "5",
month = dec,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23745",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:48 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Oct 2014",
}
@Article{Hernandez-Esparza:2014:GBA,
author = "Raymundo Hern{\'a}ndez-Esparza and Sol-Milena
Mej{\'\i}a-Chica and Andy D. Zapata-Escobar and Alfredo
Guevara-Garc{\'\i}a and Apolinar Mart{\'\i}nez-Melchor
and Julio-M. Hern{\'a}ndez-P{\'e}rez and Rubicelia
Vargas and Jorge Garza",
title = "Grid-based algorithm to search critical points, in the
electron density, accelerated by graphics processing
units",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "31",
pages = "2272--2278",
day = "5",
month = dec,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23752",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:48 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Oct 2014",
}
@Article{Anonymous:2014:CIVcr,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 32",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "32",
pages = "i--ii",
day = "15",
month = dec,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23779",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:51 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Nov 2014",
}
@Article{Anonymous:2014:CIVcs,
author = "Anonymous",
title = "Cover Image, Volume 35, Issue 32",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "32",
pages = "iii--iv",
day = "15",
month = dec,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23780",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:51 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Nov 2014",
}
@Article{Don:2014:RSS,
author = "Charleen G. Don and Sereina Riniker",
title = "Review: Scents and sense: In silico perspectives on
olfactory receptors",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "32",
pages = "2279--2287",
day = "15",
month = dec,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23757",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:51 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2014",
}
@Article{Grande-Aztatzi:2014:SES,
author = "Rafael Grande-Aztatzi and Paulina R.
Mart{\'\i}nez-Alanis and Jos{\'e} Luis Cabellos and
Edison Osorio and Ana Mart{\'\i}nez and Gabriel
Merino",
title = "Structural evolution of small gold clusters doped by
one and two boron atoms",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "32",
pages = "2288--2296",
day = "15",
month = dec,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23748",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:51 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Oct 2014",
}
@Article{Karolak:2014:ESS,
author = "Aleksandra Karolak and Arjan van der Vaart",
title = "Enhanced sampling simulations of {DNA} step
parameters",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "32",
pages = "2297--2304",
day = "15",
month = dec,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23751",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:51 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Oct 2014",
}
@Article{Romo:2014:LOO,
author = "Tod D. Romo and Nicholas Leioatts and Alan
Grossfield",
title = "Lightweight object oriented structure analysis: Tools
for building tools to analyze molecular dynamics
simulations",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "32",
pages = "2305--2318",
day = "15",
month = dec,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23753",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:51 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2014",
}
@Article{Reif:2014:MDS,
author = "Maria M. Reif and Chris Oostenbrink",
title = "Molecular dynamics simulation of configurational
ensembles compatible with experimental {FRET}
efficiency data through a restraint on instantaneous
{FRET} efficiencies",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "32",
pages = "2319--2332",
day = "15",
month = dec,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23756",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:51 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Oct 2014",
}
@Article{Vogt:2014:WIS,
author = "Natalja Vogt and Jean Demaison and J{\"u}rgen Vogt and
Heinz Dieter Rudolph",
title = "Why it is sometimes difficult to determine the
accurate position of a hydrogen atom by the
semiexperimental method: Structure of molecules
containing the {OH} or the {CH$_3$} group",
journal = j-J-COMPUT-CHEM,
volume = "35",
number = "32",
pages = "2333--2342",
day = "15",
month = dec,
year = "2014",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23758",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:51 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2014",
}
@Article{Anonymous:2015:CIVa,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 1",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "1",
pages = "i--ii",
day = "5",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23794",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:56 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Nov 2014",
}
@Article{Anonymous:2015:CIVb,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 1",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "1",
pages = "iii--iv",
day = "5",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23795",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:56 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Nov 2014",
}
@Article{Rovigatti:2015:CBP,
author = "Lorenzo Rovigatti and Petr {\v{S}}ulc and Istv{\'a}n
Z. Reguly and Flavio Romano",
title = "A comparison between parallelization approaches in
molecular dynamics simulations on {GPUs}",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "1",
pages = "1--8",
day = "5",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23763",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:56 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Oct 2014",
}
@Article{Ricca:2015:CDI,
author = "Chiara Ricca and Armelle Ringued{\'e} and Michel
Cassir and Carlo Adamo and Frederic Labat",
title = "A comprehensive {DFT} investigation of bulk and
low-index surfaces of {ZrO$_2$} polymorphs",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "1",
pages = "9--21",
day = "5",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23761",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:56 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Oct 2014",
}
@Article{Song:2015:ODO,
author = "Qi Song and Zhenyi Jiang and Zhiyong Zhang and Yuqing
Hou and Xiaodong Zhang",
title = "From orientation disordered to ordered --- an ab
initio simulation on ammonia borane phase transition
within {van der Waals} corrections",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "1",
pages = "22--32",
day = "5",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23762",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:56 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2014",
}
@Article{Kim:2015:PRP,
author = "Hyungjun Kim and Joungwon Park and Yoon Sup Lee",
title = "Prediction of the reduction potential of
{tris(2,2$^\prime $-bipyridinyl)iron(III\slash II)}
derivatives",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "1",
pages = "33--41",
day = "5",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23766",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:56 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Oct 2014",
}
@Article{Kirilchuk:2015:MPF,
author = "Andrey A. Kirilchuk and Aleksandr A. Yurchenko and
Aleksandr N. Kostyuk and Alexander B. Rozhenko",
title = "1,2-migration in {$N$}-phosphano functionalized
{$N$}-heterocyclic carbenes",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "1",
pages = "42--48",
day = "5",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23767",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:56 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Nov 2014",
}
@Article{Yan:2015:PPB,
author = "Chengfei Yan and Xiaoqin Zou",
title = "Predicting peptide binding sites on protein surfaces
by clustering chemical interactions",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "1",
pages = "49--61",
day = "5",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23771",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:56 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Nov 2014",
}
@Article{Weidlich:2015:SNU,
author = "Iwona E. Weidlich and Yuri Pevzner and Benjamin T.
Miller and Igor V. Filippov and H. Lee Woodcock and
Bernard R. Brooks",
title = "Software News and Updates: Development and
implementation of {(Q)SAR} modeling within the
{CHARMMing} web-user interface",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "1",
pages = "62--67",
day = "5",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23765",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Nov 29 05:17:56 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Nov 2014",
}
@Article{Anonymous:2015:CIVc,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 2",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "2",
pages = "i--ii",
day = "15",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23809",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:38 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 2014",
}
@Article{Anonymous:2015:CIVd,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 2",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "2",
pages = "iii--iv",
day = "15",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23810",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:38 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 2014",
}
@Article{Anonymous:2015:CIVe,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 2",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "2",
pages = "v--vi",
day = "15",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23815",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:38 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Dec 2014",
}
@Article{Galstyan:2015:CPV,
author = "Gegham Galstyan and Ernst-Walter Knapp",
title = "Computing {pK$_A$} values of hexa-aqua transition
metal complexes",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "2",
pages = "69--78",
day = "15",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23764",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:38 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Oct 2014",
}
@Article{Betz:2015:PAO,
author = "Robin M. Betz and Ross C. Walker",
title = "{Paramfit}: Automated optimization of force field
parameters for molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "2",
pages = "79--87",
day = "15",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23775",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:38 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Nov 2014",
}
@Article{Sure:2015:SSR,
author = "Rebecca Sure and Ralf Tonner and Peter Schwerdtfeger",
title = "A systematic study of rare gas atoms encapsulated in
small fullerenes using dispersion corrected density
functional theory",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "2",
pages = "88--96",
day = "15",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23787",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:38 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 2014",
}
@Article{Harada:2015:PFP,
author = "Ryuhei Harada and Tomotake Nakamura and Yu Takano and
Yasuteru Shigeta",
title = "Protein folding pathways extracted by {OFLOOD}:
{Outlier FLOODing} method",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "2",
pages = "97--102",
day = "15",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23773",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:38 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Nov 2014",
}
@Article{Clote:2015:EDR,
author = "Peter Clote",
title = "Expected degree for {RNA} secondary structure
networks",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "2",
pages = "103--117",
day = "15",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23776",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:38 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Nov 2014",
}
@Article{Muhammad:2015:HDH,
author = "Shabbir Muhammad and Ahmad Irfan and Mohd Shkir and
Aijaz R. Chaudhry and Abul Kalam and Salem AlFaify and
Abdullah G. Al-Sehemi and A. E. Al-Salami and I. S.
Yahia and Hong-Liang Xu and Zhong-Min Su",
title = "How does hybrid bridging core modification enhance the
nonlinear optical properties in donor-$ \pi $-acceptor
configuration? {A} case study of dinitrophenol
derivatives",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "2",
pages = "118--128",
day = "15",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23777",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:38 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Nov 2014",
}
@Article{Kaliman:2015:SNU,
author = "Ilya A. Kaliman and Lyudmila V. Slipchenko",
title = "Software News and Updates: Hybrid {MPI\slash OpenMP}
parallelization of the effective fragment potential
method in the {{\tt libefp}} software library",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "2",
pages = "129--135",
day = "15",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23772",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:38 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
https://www.math.utah.edu/pub/tex/bib/pvm.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Nov 2014",
}
@Article{Anonymous:2015:ECS,
author = "Anonymous",
title = "Erratum: Corrigendum: {A spherical harmonic transform
spectral analysis of a localized surface plasmon on a
gold nano shell}",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "2",
pages = "136--136",
day = "15",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23784",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:38 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Berco:2014:SHT}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2014",
}
@Article{Anonymous:2015:CIVf,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 3",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "3",
pages = "i--ii",
day = "30",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23829",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:41 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Dec 2014",
}
@Article{Anonymous:2015:CIVg,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 3",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "3",
pages = "iii--iv",
day = "30",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23830",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:41 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Dec 2014",
}
@Article{Ren:2015:CIE,
author = "Yanliang Ren and Osama Melhem and Yongjian Li and Bo
Chi and Xinya Han and Hao Zhu and Lingling Feng and
Jian Wan and Xin Xu",
title = "Clarifying and illustrating the electronic energy
transfer pathways in trimeric and hexameric aggregation
state of cyanobacteria allophycocyanin within the
framework of {F{\"o}rster} theory",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "3",
pages = "137--145",
day = "30",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23770",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:41 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Nov 2014",
}
@Article{Fuhrer:2015:IPR,
author = "Timothy J. Fuhrer and Angel M. Lambert",
title = "Isolated pentagon rule violating endohedral
metallofullerenes explained using the {H{\"u}ckel}
rule: a statistical mechanical study of the {C$_{84}$
Isomeric Set}",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "3",
pages = "146--150",
day = "30",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23774",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:41 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Nov 2014",
}
@Article{Huang:2015:TAE,
author = "Jing Huang and Likai Du and Deping Hu and Zhenggang
Lan",
title = "Theoretical analysis of excited states and energy
transfer mechanism in conjugated dendrimers",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "3",
pages = "151--163",
day = "30",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23778",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:41 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See erratum \cite{Huang:2015:ETAa,Huang:2015:ETAb}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Nov 2014",
}
@Article{Yoshikawa:2015:LSS,
author = "Takeshi Yoshikawa and Hiromi Nakai",
title = "Linear-scaling self-consistent field calculations
based on divide-and-conquer method using
resolution-of-identity approximation on graphical
processing units",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "3",
pages = "164--170",
day = "30",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23782",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:41 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Nov 2014",
}
@Article{Mitoraj:2015:NWA,
author = "Mariusz P. Mitoraj and Goran V. Janji{\'c} and Vesna
B. Medakovi{\'c} and Du{\v{s}}an {\v{Z}}. Veljkovi{\'c}
and Artur Michalak and Sne{\v{z}}ana D. Zari{\'c} and
Milo{\v{s}} K. Mil{\v{c}}i{\'c}",
title = "Nature of the water\slash aromatic parallel alignment
interactions",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "3",
pages = "171--180",
day = "30",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23783",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:41 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Nov 2014",
}
@Article{Vandewiele:2015:SCM,
author = "Nick M. Vandewiele and Ruben {Van de Vijver} and Kevin
M. {Van Geem} and Marie-Fran{\c{c}}oise Reyniers and
Guy B. Marin",
title = "Symmetry calculation for molecules and transition
states",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "3",
pages = "181--192",
day = "30",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23788",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:41 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Nov 2014",
}
@Article{Shyichuk:2015:SDC,
author = "Andrii Shyichuk and Marcin Runowski and Stefan Lis and
Jakub Kaczkowski and Andrzej Jezierski",
title = "Semiempirical and {DFT} computations of the influence
of {Tb(III)} dopant on unit cell dimensions of
{cerium(III)} fluoride",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "3",
pages = "193--199",
day = "30",
month = jan,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23789",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:41 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Nov 2014",
}
@Article{Anonymous:2015:CIVh,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 4",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "4",
pages = "i--ii",
day = "5",
month = feb,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23835",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:43 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jan 2015",
}
@Article{Anonymous:2015:CIVi,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 4",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "4",
pages = "iii--iv",
day = "5",
month = feb,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23836",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:43 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jan 2015",
}
@Article{Proppe:2015:CTM,
author = "Jonny Proppe and Carmen Herrmann",
title = "Communication through molecular bridges: Different
bridge orbital trends result in common property
trends",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "4",
pages = "201--209",
day = "5",
month = feb,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23781",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:43 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Nov 2014",
}
@Article{ElHage:2015:CJL,
author = "Krystel {El Hage} and Jean-Philip Piquemal and Zeina
Hobaika and Richard G. Maroun and Nohad Gresh",
title = "Could the {``Janus-like''} properties of the
halobenzene {CX} bond {(X = Cl, Br)} be leveraged to
enhance molecular recognition?",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "4",
pages = "210--221",
day = "5",
month = feb,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23786",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:43 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Nov 2014",
}
@Article{Martinez-Nunez:2015:AMF,
author = "Emilio Mart{\'\i}nez-N{\'u}{\~n}ez",
title = "An automated method to find transition states using
chemical dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "4",
pages = "222--234",
day = "5",
month = feb,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23790",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:43 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Nov 2014",
}
@Article{Fenley:2015:FCP,
author = "Marcia O. Fenley and Robert C. Harris and Travis
Mackoy and Alexander H. Boschitsch",
title = "Features of {CPB}: a {Poisson--Boltzmann} solver that
uses an adaptive cartesian grid",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "4",
pages = "235--243",
day = "5",
month = feb,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23791",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:43 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Nov 2014",
}
@Article{Lime:2015:IQM,
author = "Elaine Lim{\'e} and Per-Ola Norrby",
title = "Improving the {Q2MM} method for transition state force
field modeling",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "4",
pages = "244--250",
day = "5",
month = feb,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23797",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:43 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Nov 2014",
}
@Article{Pantazes:2015:SNU,
author = "Robert J. Pantazes and Matthew J. Grisewood and Tong
Li and Nathanael P. Gifford and Costas D. Maranas",
title = "Software News and Updates: The {Iterative Protein
Redesign} and {Optimization (IPRO)} suite of programs",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "4",
pages = "251--263",
day = "5",
month = feb,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23796",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:43 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Dec 2014",
}
@Article{DeBiase:2015:SNU,
author = "Pablo M. {De Biase} and Suren Markosyan and Sergei
Noskov",
title = "Software News and Updates: {BROMOC} suite: {Monte
Carlo\slash Brownian} dynamics suite for studies of ion
permeation and {DNA} transport in biological and
artificial pores with effective potentials",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "4",
pages = "264--271",
day = "5",
month = feb,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23799",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:43 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Dec 2014",
}
@Article{Hoffmann:2015:ECG,
author = "Alexander Hoffmann and Martin Rohrm{\"u}ller and Anton
Jesser and Ines dos Santos Vieira and Wolf Gero Schmidt
and Sonja Herres-Pawlis",
title = "Errata: Corrigendum: {Geometrical} and optical
benchmarking of {copper(II)} guanidine--quinoline
complexes: Insights from {TD-DFT} and many-body
perturbation theory {(Part II)}",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "4",
pages = "272--272",
day = "5",
month = feb,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23793",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:43 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Hoffmann:2014:GOB}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Dec 2014",
}
@Article{Anonymous:2015:CIVj,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 5",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "5",
pages = "i--ii",
day = "15",
month = feb,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23847",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:46 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jan 2015",
}
@Article{Anonymous:2015:CIVk,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 5",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "5",
pages = "iii--iv",
day = "15",
month = feb,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23848",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:46 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jan 2015",
}
@Article{Anonymous:2015:CIVl,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 5",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "5",
pages = "v--vi",
day = "15",
month = feb,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23849",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:46 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jan 2015",
}
@Article{Zuev:2015:NAI,
author = "Dmitry Zuev and Eugene Vecharynski and Chao Yang and
Natalie Orms and Anna I. Krylov",
title = "New algorithms for iterative matrix-free eigensolvers
in quantum chemistry",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "5",
pages = "273--284",
day = "15",
month = feb,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23800",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:46 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
keywords = "Davidson algorithm for eigensolutions; Generalized
Preconditioned Locally Harmonic Residual (GPLHR)
method; interior eigenvalues",
onlinedate = "2 Dec 2014",
}
@Article{Dudev:2015:QCB,
author = "Todor Dudev and Mike Devereux and Markus Meuwly and
Carmay Lim and Jean-Philip Piquemal and Nohad Gresh",
title = "Quantum-chemistry based calibration of the alkali
metal cation series {(Li$^+$Cs$^+$)} for large-scale
polarizable molecular mechanics\slash dynamics
simulations",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "5",
pages = "285--302",
day = "15",
month = feb,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23801",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:46 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Dec 2014",
}
@Article{Ikabata:2015:LRD,
author = "Yasuhiro Ikabata and Yusuke Tsukamoto and Yutaka
Imamura and Hiromi Nakai",
title = "Local response dispersion method in periodic systems:
Implementation and assessment",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "5",
pages = "303--311",
day = "15",
month = feb,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23807",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:46 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Dec 2014",
}
@Article{Schapiro:2015:SHA,
author = "Igor Schapiro and Daniel Roca-Sanju{\'a}n and Roland
Lindh and Massimo Olivucci",
title = "A surface hopping algorithm for nonadiabatic minimum
energy path calculations",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "5",
pages = "312--320",
day = "15",
month = feb,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23805",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:46 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jan 2015",
}
@Article{Licari:2015:SNU,
author = "Daniele Licari and Alberto Baiardi and Ma{\l}gorzata
Biczysko and Franco Egidi and Camille Latouche and
Vincenzo Barone",
title = "Software News and Updates: Implementation of a
graphical user interface for the virtual multifrequency
spectrometer: The {VMS-Draw} tool",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "5",
pages = "321--334",
day = "15",
month = feb,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23785",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:46 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Nov 2014",
}
@Article{Lehtola:2015:SNU,
author = "Susi Lehtola",
title = "Software News and Updates: Automatic algorithms for
completeness-optimization of {Gaussian} basis sets",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "5",
pages = "335--347",
day = "15",
month = feb,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23802",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:46 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Dec 2014",
}
@Article{Gapsys:2015:SNU,
author = "Vytautas Gapsys and Servaas Michielssens and Daniel
Seeliger and Bert L. de Groot",
title = "Software News and Updates: {{\tt pmx}}: Automated
protein structure and topology generation for
alchemical perturbations",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "5",
pages = "348--354",
day = "15",
month = feb,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23804",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:46 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Dec 2014",
}
@Article{Anonymous:2015:CIVm,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 6",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "6",
pages = "i--ii",
day = "5",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23865",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:48 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Feb 2015",
}
@Article{Anonymous:2015:CIVn,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 6",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "6",
pages = "iii--iv",
day = "5",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23866",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:48 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Feb 2015",
}
@Article{Xu:2015:PPT,
author = "Jing Xu and Yi-hong Ding",
title = "Pentaatomic planar tetracoordinate silicon with 14
valence electrons: a large-scale global search of
{SiX$_n$Y$_m^q$} ($ n + m = 4$; $ q = 0, \pm 1, - 2$;
{X}, {Y} = main group elements from {H} to {Br})",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "6",
pages = "355--360",
day = "5",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23792",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:48 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Nov 2014",
}
@Article{Alaniz:2015:AHI,
author = "V{\'\i}ctor Duarte Alaniz and Tom{\'a}s Rocha-Rinza
and Gabriel Cuevas",
title = "Assessment of hydrophobic interactions and their
contributions through the analysis of the methane
dimer",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "6",
pages = "361--375",
day = "5",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23798",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:48 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Dec 2014",
}
@Article{Chen:2015:FFD,
author = "Siyan Chen and Shasha Yi and Wenmei Gao and Chuncheng
Zuo and Zhonghan Hu",
title = "Force field development for organic molecules:
Modifying dihedral and $ 1 - n $ pair interaction
parameters",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "6",
pages = "376--384",
day = "5",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23808",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:48 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Dec 2014",
}
@Article{Muz:2015:SGM,
author = "{\.I}skender Muz and Osman Canko and Murat Ati{\c{s}}
and Erdem Kamil Y{\i}ld{\i}r{\i}m",
title = "Search for the global minimum structures of
{AlB$_3$H$_2$}$_n$ ($ n = 0$--$6$) clusters",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "6",
pages = "385--391",
day = "5",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23812",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:48 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Dec 2014",
}
@Article{Dubaj:2015:IIM,
author = "Tibor Dubaj and Zuzana Cibulkov{\'a} and Peter
{\v{S}}imon",
title = "An incremental isoconversional method for kinetic
analysis based on the orthogonal distance regression",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "6",
pages = "392--398",
day = "5",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23813",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:48 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Dec 2014",
}
@Article{DAlessando:2015:EDS,
author = "Maira D'Alessando and Andrea Amadei and Mauro Stener
and Massimiliano Aschi",
title = "Essential dynamics for the study of microstructures in
liquids",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "6",
pages = "399--407",
day = "5",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23814",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:48 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Dec 2014",
}
@Article{Xia:2015:PHQ,
author = "Kelin Xia and Xin Feng and Yiying Tong and Guo Wei
Wei",
title = "Persistent homology for the quantitative prediction of
fullerene stability",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "6",
pages = "408--422",
day = "5",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23816",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:48 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Dec 2014",
}
@Article{Anonymous:2015:CIVo,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 7",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "7",
pages = "i--ii",
day = "15",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23876",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:51 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Feb 2015",
}
@Article{Anonymous:2015:CIVp,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 7",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "7",
pages = "iii--iv",
day = "15",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23879",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:51 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Feb 2015",
}
@Article{Anonymous:2015:OPS,
author = "Anonymous",
title = "Obituary: {Paul Schleyer} 1930--2014",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "7",
pages = "423--423",
day = "15",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23826",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:51 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Dec 2014",
}
@Article{Pierdominici-Sottile:2015:NIM,
author = "Gustavo Pierdominici-Sottile and Juliana Palma",
title = "New insights into the meaning and usefulness of
principal component analysis of concatenated
trajectories",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "7",
pages = "424--432",
day = "15",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23811",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:51 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Dec 2014",
}
@Article{Akbarzadeh:2015:HAA,
author = "Hamed Akbarzadeh and Amir Nasser Shamkhali",
title = "{H$_2$} adsorption on {Ag}-nanocluster single-walled
carbon nanotube composites: a molecular dynamics study
on the effects of nanocluster size, diameter, and
chirality of nanotube",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "7",
pages = "433--440",
day = "15",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23817",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:51 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jan 2015",
}
@Article{Liu:2015:APE,
author = "Fang Liu and Likai Du and Jun Gao and Lili Wang and Bo
Song and Chengbu Liu",
title = "Application of polarizable ellipsoidal force field
model to pnicogen bonds",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "7",
pages = "441--448",
day = "15",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23819",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:51 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jan 2015",
}
@Article{Ji:2015:IBL,
author = "Wen-Xin Ji and Wei Xu and W. H. Eugen Schwarz and
Shu-Guang Wang",
title = "Ionic bonding of lanthanides, as influenced by $d$-
and $f$-atomic orbitals, by core-shells and by
relativity",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "7",
pages = "449--458",
day = "15",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23820",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:51 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jan 2015",
}
@Article{Ootani:2015:TIE,
author = "Yusuke Ootani and Yoshinobu Akinaga and Takahito
Nakajima",
title = "Theoretical investigation of enantioselectivity of
cage-like supramolecular assembly: the insights into
the shape complementarity and host--guest interaction",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "7",
pages = "459--466",
day = "15",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23821",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:51 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jan 2015",
}
@Article{Bevc:2015:SNU,
author = "Sta{\v{s}} Bevc and Christoph Junghans and Matej
Praprotnik",
title = "Software News and Updates: {STOCK}: Structure mapper
and online coarse-graining kit for molecular
simulations",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "7",
pages = "467--477",
day = "15",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23806",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:51 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Dec 2014",
}
@Article{Ponce:2015:SNU,
author = "Hiram Ponce and Pedro Ponce and Arturo Molina",
title = "Software News and Updates: The development of an
artificial organic networks toolkit for {LabVIEW}",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "7",
pages = "478--492",
day = "15",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23818",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:51 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jan 2015",
}
@Article{Anonymous:2015:CIVq,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 8",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "8",
pages = "i--ii",
day = "30",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23884",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:53 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Feb 2015",
}
@Article{Anonymous:2015:CIVr,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 8",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "8",
pages = "iii--iv",
day = "30",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23885",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:53 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Feb 2015",
}
@Article{Yosipof:2015:NNO,
author = "Abraham Yosipof and Hanoch Senderowitz",
title = "$k$-{Nearest} neighbors optimization-based outlier
removal",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "8",
pages = "493--506",
day = "30",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23803",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:53 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Dec 2014",
}
@Article{Lai:2015:ICD,
author = "Pin-Kuang Lai and Shiang-Tai Lin",
title = "Internal coordinate density of state from molecular
dynamics simulation",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "8",
pages = "507--517",
day = "30",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23822",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:53 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jan 2015",
}
@Article{Yuan:2015:TPH,
author = "Kun Yuan and Jing-Shuang Dang and Yi-Jun Guo and Xiang
Zhao",
title = "Theoretical prediction of the host--guest interactions
between novel photoresponsive nanorings and {C$_{60}$}:
a strategy for facile encapsulation and release of
fullerene",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "8",
pages = "518--528",
day = "30",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23824",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:53 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jan 2015",
}
@Article{Sharma:2015:EDA,
author = "Bhaskar Sharma and Hemant Kumar Srivastava and
Gaddamanugu Gayatri and Garikapati Narahari Sastry",
title = "Energy decomposition analysis of cation--$ \pi $,
metal ion--lone pair, hydrogen bonded, charge-assisted
hydrogen bonded, and $ \pi $--$ \pi $ interactions",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "8",
pages = "529--538",
day = "30",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23827",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:53 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jan 2015",
}
@Article{Padhi:2015:PSH,
author = "Siladitya Padhi and Siddabattula Ramakrishna and U.
Deva Priyakumar",
title = "Prediction of the structures of helical membrane
proteins based on a minimum unfavorable contacts
approach",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "8",
pages = "539--552",
day = "30",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23828",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:53 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jan 2015",
}
@Article{Stiebritz:2015:MPD,
author = "Martin T. Stiebritz",
title = "{MetREx}: a protein design approach for the
exploration of sequence-reactivity relationships in
metalloenzymes",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "8",
pages = "553--563",
day = "30",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23831",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:53 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Feb 2015",
}
@Article{Rezabal:2015:EBE,
author = "Elixabete Rezabal and Gilles Frison",
title = "Estimating $ \pi $ binding energy of
{$N$}-heterocyclic carbenes: the role of polarization",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "8",
pages = "564--572",
day = "30",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23852",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:53 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Feb 2015",
}
@Article{Schultz:2015:SNU,
author = "Andrew J. Schultz and David A. Kofke",
title = "Software News and Updates: {Etomica}: an
object-oriented framework for molecular simulation",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "8",
pages = "573--583",
day = "30",
month = mar,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23823",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:53 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jan 2015",
}
@Article{Anonymous:2015:CIVs,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 9",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "9",
pages = "i--ii",
day = "5",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23888",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:56 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Feb 2015",
}
@Article{Anonymous:2015:CIVt,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 9",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "9",
pages = "iii--iv",
day = "5",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23889",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:56 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Feb 2015",
}
@Article{Fogolari:2015:AAL,
author = "Federico Fogolari and Alessandra Corazza and Gennaro
Esposito",
title = "Accuracy assessment of the linear {Poisson--Boltzmann}
equation and reparametrization of the {OBC} generalized
{Born} model for nucleic acids and nucleic
acid--protein complexes",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "9",
pages = "585--596",
day = "5",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23832",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:56 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jan 2015",
}
@Article{Carlin:2015:ICA,
author = "Caleb Carlin and Mark S. Gordon",
title = "Ab initio calculation of anion proton affinity and
ionization potential for energetic ionic liquids",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "9",
pages = "597--600",
day = "5",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23838",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:56 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jan 2015",
}
@Article{Zimmerman:2015:SET,
author = "Paul M. Zimmerman",
title = "Single-ended transition state finding with the growing
string method",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "9",
pages = "601--611",
day = "5",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23833",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:56 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jan 2015",
}
@Article{Karilainen:2015:VWI,
author = "Topi Karilainen and Oana Cramariuc and Mikael Kuisma
and Kirsi Tappura and Terttu I. Hukka",
title = "{van der Waals} interactions are critical in
{Car--Parrinello} molecular dynamics simulations of
porphyrin--fullerene dyads",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "9",
pages = "612--621",
day = "5",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23834",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:56 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jan 2015",
}
@Article{Karton:2015:ARB,
author = "Amir Karton and Lars Goerigk",
title = "Accurate reaction barrier heights of pericyclic
reactions: {Surprisingly} large deviations for the
{CBS-QB3} composite method and their consequences in
{DFT} benchmark studies",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "9",
pages = "622--632",
day = "5",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23837",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:56 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Feb 2015",
}
@Article{Mones:2015:ABF,
author = "Letif Mones and Andrew Jones and Andreas W. G{\"o}tz
and Teodoro Laino and Ross C. Walker and Ben Leimkuhler
and G{\'a}bor Cs{\'a}nyi and Noam Bernstein",
title = "The adaptive buffered force {QM\slash MM} method in
the {CP2K} and {AMBER} software packages",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "9",
pages = "633--648",
day = "5",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23839",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:56 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Feb 2015",
}
@Article{Tognetti:2015:QEN,
author = "Vincent Tognetti and Christophe Morell and Laurent
Joubert",
title = "Quantifying electro\slash nucleophilicity by
partitioning the dual descriptor",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "9",
pages = "649--659",
day = "5",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23840",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:56 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Feb 2015",
}
@Article{Morpurgo:2015:DSC,
author = "Simone Morpurgo",
title = "A {DFT} study on {Cu(I)} coordination in {Cu-ZSM-5}:
Effects of the functional choice and tuning of the
{ONIOM} approach",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "9",
pages = "660--669",
day = "5",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23843",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:56 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Feb 2015",
}
@Article{Sen:2015:UGA,
author = "Avijit Sen and Sangita Sen and Pradipta Kumar Samanta
and Debashis Mukherjee",
title = "Unitary group adapted state specific multireference
perturbation theory: Formulation and pilot
applications",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "9",
pages = "670--688",
day = "5",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23851",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:56 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Feb 2015",
}
@Article{Kantardjiev:2015:SNU,
author = "Alexander A. Kantardjiev",
title = "Software News and Updates: {irGPU.proton.Net}:
Irregular strong charge interaction networks of
protonatable groups in protein molecules --- a {GPU}
solver using the fast multipole method and statistical
thermodynamics",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "9",
pages = "689--693",
day = "5",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23842",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 6 15:50:56 MST 2015",
bibsource = "https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Feb 2015",
}
@Article{Anonymous:2015:CIVu,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 10",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "10",
pages = "i--ii",
day = "15",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23900",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Mar 2015",
}
@Article{Anonymous:2015:CIVv,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 10",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "10",
pages = "iii--iv",
day = "15",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23901",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Mar 2015",
}
@Article{Anonymous:2015:CIVw,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 10",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "10",
pages = "v--vi",
day = "15",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23902",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Mar 2015",
}
@Article{Huang:2015:ESM,
author = "Jin-Dou Huang and Wen-Liang Li and Shu-Hao Wen and Bin
Dong",
title = "Electronic structure and microscopic charge-transport
properties of a new-type diketopyrrolopyrrole-based
material",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "10",
pages = "695--706",
day = "15",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23825",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Feb 2015",
}
@Article{Porta:2015:HHB,
author = "Paolo Della Porta and Riccardo Zanasi and Guglielmo
Monaco",
title = "Hydrogen--hydrogen bonding: the current density
perspective",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "10",
pages = "707--716",
day = "15",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23841",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Feb 2015",
}
@Article{Wang:2015:DSW,
author = "Xiao Wang and Juan Yang and Ruoming Li and Hong Jiang
and Yan Li",
title = "Deformation of single-walled carbon nanotubes by
interaction with graphene: a first-principles study",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "10",
pages = "717--722",
day = "15",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23844",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Feb 2015",
}
@Article{Stepanek:2015:OIS,
author = "Petr {\v{S}}t{\v{e}}p{\'a}nek and Petr Bou{\v{r}}",
title = "Origin-independent sum over states simulations of
magnetic and electronic circular dichroism spectra via
the localized orbital\slash local origin method",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "10",
pages = "723--730",
day = "15",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23845",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Feb 2015",
}
@Article{Yuan:2015:MDD,
author = "Haiyan Yuan and Yiying Zheng and Bo Li and Wenliang Li
and Jingping Zhang",
title = "The multieffects of {DMF} and {DBU} on the $ [5 + 1] $
benzannulation of nitroethane and $ \alpha $-alkenoyl
ketene-({S,S})-acetals: Hydrogen bonding and
electrostatic interactions",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "10",
pages = "731--738",
day = "15",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23846",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Feb 2015",
}
@Article{Antila:2015:CTI,
author = "Hanne S. Antila and Emppu Salonen",
title = "On combining {Thole}'s induced point dipole model with
fixed charge distributions in molecular mechanics force
fields",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "10",
pages = "739--750",
day = "15",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23850",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2015",
}
@Article{Eilmes:2015:SIT,
author = "Andrzej Eilmes and Piotr Kubisiak",
title = "Stability of ion triplets in ionic liquid\slash
lithium salt solutions: Insights from implicit and
explicit solvent models and molecular dynamics
simulations",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "10",
pages = "751--762",
day = "15",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23853",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Feb 2015",
}
@Article{Harada:2015:ECS,
author = "Ryuhei Harada and Yu Takano and Yasuteru Shigeta",
title = "Enhanced conformational sampling method for proteins
based on the {TaBoo SeArch} algorithm: Application to
the folding of a mini-protein, chignolin",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "10",
pages = "763--772",
day = "15",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23854",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Feb 2015",
}
@Article{Sim:2015:HDH,
author = "Adelene Y. L. Sim and Chandra Verma",
title = "How does a hydrocarbon staple affect peptide
hydrophobicity?",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "10",
pages = "773--784",
day = "15",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23859",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Feb 2015",
}
@Article{Anonymous:2015:CIVx,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 11",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "11",
pages = "i--ii",
day = "30",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23907",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Mar 2015",
}
@Article{Anonymous:2015:CIVy,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 11",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "11",
pages = "iii--iv",
day = "30",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23908",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Mar 2015",
}
@Article{Anonymous:2015:CIVz,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 11",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "11",
pages = "v--vi",
day = "30",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23909",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Mar 2015",
}
@Article{Sala:2015:DCR,
author = "Oliver Sala and Hans Peter L{\"u}thi and Antonio Togni
and Marcella Iannuzzi and J{\"u}rg Hutter",
title = "Dividing a complex reaction involving a hypervalent
iodine reagent into three limiting mechanisms by ab
initio molecular dynamics",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "11",
pages = "785--794",
day = "30",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23857",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Mar 2015",
}
@Article{Kuriakose:2015:CSA,
author = "Nishamol Kuriakose and Kumar Vanka",
title = "Can substituted allenes be highly efficient leaving
groups in catalytic processes? {A} computational
investigation",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "11",
pages = "795--804",
day = "30",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23855",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Mar 2015",
}
@Article{Tam:2015:BST,
author = "Nguyen Minh Tam and Tran Dieu Hang and Hung Tan Pham
and Huyen Thi Nguyen and My Phuong Pham-Ho and Pablo A.
Denis and Minh Tho Nguyen",
title = "Bonding and singlet--triplet gap of silicon trimer:
{Effects} of protonation and attachment of alkali metal
cations",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "11",
pages = "805--815",
day = "30",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23856",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2015",
}
@Article{Nemoto:2015:ISN,
author = "Keisuke Nemoto and Minori Abe and Junji Seino and
Masahiko Hada",
title = "An ab initio study of nuclear volume effects for
isotope fractionations using two-component relativistic
methods",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "11",
pages = "816--820",
day = "30",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23858",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2015",
}
@Article{Zierkiewicz:2015:TIH,
author = "Wiktor Zierkiewicz and Dariusz C. Bie{\'n}ko and
Danuta Michalska and Th{\'e}r{\`e}se Zeegers-Huyskens",
title = "Theoretical investigation of the halogen bonded
complexes between carbonyl bases and molecular
chlorine",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "11",
pages = "821--832",
day = "30",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23860",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Feb 2015",
}
@Article{Menendez:2015:OEI,
author = "Marcos Men{\'e}ndez and Roberto {\'A}lvarez Boto and
Evelio Francisco and {\'A}ngel Mart{\'\i}n Pend{\'a}s",
title = "One-electron images in real space: Natural adaptive
orbitals",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "11",
pages = "833--843",
day = "30",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23861",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Feb 2015",
}
@Article{Zhao:2015:PRM,
author = "Wen-Yang Zhao and Jie Yu and Si-Jia Ren and Xi-Guang
Wei and Fang-Zhou Qiu and Peng-Hui Li and He Li and
Yi-Peng Zhou and Chang-Zhen Yin and An-Pu Chen and Hao
Li and Lei Zhang and Jun Zhu and Yi Ren and Kai-Chung
Lau",
title = "Probing the reactivity of microhydrated $ \alpha
$-nucleophile in the anionic gas-phase {S$_N$} 2
reaction",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "11",
pages = "844--852",
day = "30",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23862",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Mar 2015",
}
@Article{Middendorf:2015:SSB,
author = "Nils Middendorf and Katharina Krause and Sebastian
H{\"o}fener",
title = "Solvatochromic shifts of {Br$_2$} and {I$_2$} in water
cages of type $ 5^{12}$, $ 5^{12}$ $ 6^2$, $ 5^{12}$ $
6^3$, and $ 5^{12}$ $ 6^4$",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "11",
pages = "853--860",
day = "30",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23863",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Feb 2015",
}
@Article{Domingo:2015:ERT,
author = "Alex Domingo and Celestino Angeli and Coen de Graaf
and Vincent Robert",
title = "Electronic reorganization triggered by electron
transfer: the intervalence charge transfer of a
{Fe$^{3+}$ \slash Fe$^{2+}$} bimetallic complex",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "11",
pages = "861--869",
day = "30",
month = apr,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23871",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2015",
}
@Article{Anonymous:2015:CIVba,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 12",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "12",
pages = "i--ii",
day = "5",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23916",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Apr 2015",
}
@Article{Anonymous:2015:CIVbb,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 12",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "12",
pages = "iii--iv",
day = "5",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23917",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Apr 2015",
}
@Article{Chan:2015:TCR,
author = "Bun Chan and Jong-Won Song and Yukio Kawashima and
Kimihiko Hirao",
title = "Toward the complete range separation of non-hybrid
exchange--correlation functional",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "12",
pages = "871--877",
day = "5",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23867",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2015",
}
@Article{Banushkina:2015:FSA,
author = "Polina V. Banushkina and Sergei V. Krivov",
title = "{Fep1d}: a script for the analysis of reaction
coordinates",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "12",
pages = "878--882",
day = "5",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23868",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2015",
}
@Article{Dillen:2015:TEF,
author = "Jan Dillen",
title = "The topology of the {Ehrenfest} force density
revisited. {A} different perspective based on
{Slater}-type orbitals",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "12",
pages = "883--890",
day = "5",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23869",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Mar 2015",
}
@Article{Zhang:2015:TCS,
author = "Xu Zhang and Xiaodi Yang and Hua Geng and Guangjun Nan
and Xingwen Sun and Jinyang Xi and Xin Xu",
title = "Theoretical comparative studies on transport
properties of pentacene, pentathienoacene, and
6,13-dichloropentacene",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "12",
pages = "891--900",
day = "5",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23870",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Mar 2015",
}
@Article{Fomin:2015:BBC,
author = "Yury D. Fomin and Elena N. Tsiok and Valentin N.
Ryzhov",
title = "The behavior of benzene confined in a single wall
carbon nanotube",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "12",
pages = "901--906",
day = "5",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23872",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2015",
}
@Article{Chattopadhyay:2015:SSM,
author = "Sudip Chattopadhyay and Rajat K. Chaudhuri and Uttam
Sinha Mahapatra",
title = "State-specific multireference perturbation theory with
improved virtual orbitals: Taming the ground state of
{F$_2$}, {Be$_2$}, and {N$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "12",
pages = "907--925",
day = "5",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23873",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2015",
}
@Article{Thackston:2015:PLC,
author = "Russell Thackston and Ryan C. Fortenberry",
title = "The performance of low-cost commercial cloud computing
as an alternative in computational chemistry",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "12",
pages = "926--933",
day = "5",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23882",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Mar 2015",
}
@Article{Welborn:2015:WMS,
author = "Matthew Welborn and Jiahao Chen and Lee-Ping Wang and
Troy {Van Voorhis}",
title = "Why many semiempirical molecular orbital theories fail
for liquid water and how to fix them",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "12",
pages = "934--939",
day = "5",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23887",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Mar 2015",
}
@Article{Sieradzan:2015:SNU,
author = "Adam K. Sieradzan",
title = "Software News and Updates: Introduction of periodic
boundary conditions into {UNRES} force field",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "12",
pages = "940--946",
day = "5",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23864",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Apr 9 06:35:53 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Mar 2015",
}
@Article{Anonymous:2015:CIVbc,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 13",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "13",
pages = "i--ii",
day = "15",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23924",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:20 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2015",
}
@Article{Anonymous:2015:CIVbd,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 13",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "13",
pages = "iii--iv",
day = "15",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23925",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:20 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2015",
}
@Article{Stachiewicz:2015:CGM,
author = "Anna Stachiewicz and Andrzej Molski",
title = "A coarse-grained {MARTINI}-like force field for {DNA}
unzipping in nanopores",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "13",
pages = "947--956",
day = "15",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23874",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:20 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Feb 2015",
}
@Article{Evarestov:2015:SCE,
author = "Robert A. Evarestov and Andrej I. Panin",
title = "Symmetry classification of electron and phonon states
in {TiO$_2$}-based nanowires and nanotubes",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "13",
pages = "957--969",
day = "15",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23875",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:20 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Mar 2015",
}
@Article{Panteva:2015:CST,
author = "Maria T. Panteva and George M. Giambasu and Darrin M.
York",
title = "Comparison of structural, thermodynamic, kinetic and
mass transport properties of {Mg$^{2+}$} ion models
commonly used in biomolecular simulations",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "13",
pages = "970--982",
day = "15",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23881",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:20 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Mar 2015",
}
@Article{Cardone:2015:DCN,
author = "Antonio Cardone and Aaron Bornstein and Harish C. Pant
and Mary Brady and Ram Sriram and Sergio A. Hassan",
title = "Detection and characterization of nonspecific,
sparsely populated binding modes in the early stages of
complexation",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "13",
pages = "983--995",
day = "15",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23883",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:20 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Mar 2015",
}
@Article{Krieger:2015:NWB,
author = "Elmar Krieger and Gert Vriend",
title = "New ways to boost molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "13",
pages = "996--1007",
day = "15",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23899",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:20 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Mar 2015",
}
@Article{Wang:2015:BCD,
author = "Yi Wang and William Yi Wang and Long-Qing Chen and
Zi-Kui Liu",
title = "Bonding charge density from atomic perturbations",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "13",
pages = "1008--1014",
day = "15",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23880",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:20 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Mar 2015",
}
@Article{Vanduyfhuys:2015:SNU,
author = "Louis Vanduyfhuys and Steven Vandenbrande and Toon
Verstraelen and Rochus Schmid and Michel Waroquier and
Veronique {Van Speybroeck}",
title = "Software News and Updates: {QuickFF}: a program for a
quick and easy derivation of force fields for
metal-organic frameworks from ab initio input",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "13",
pages = "1015--1027",
day = "15",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23877",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:20 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2015",
}
@Article{Anonymous:2015:CIVbe,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 14",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "14",
pages = "i--ii",
day = "30",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23926",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:23 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Apr 2015",
}
@Article{Anonymous:2015:CIVbf,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 14",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "14",
pages = "iii--iv",
day = "30",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23927",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:23 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Apr 2015",
}
@Article{Sviatenko:2015:ROP,
author = "Liudmyla K. Sviatenko and Olexandr Isayev and Leonid
Gorb and Frances C. Hill and Danuta Leszczynska and
Jerzy Leszczynski",
title = "Are the reduction and oxidation properties of
nitrocompounds dissolved in water different from those
produced when adsorbed on a silica surface? {A DFT
M05-2X} computational study",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "14",
pages = "1029--1035",
day = "30",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23878",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:23 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Mar 2015",
}
@Article{Li:2015:CQM,
author = "Hongzhi Li and Ziyan Zhong and Lin Li and Rui Gao and
Jingxia Cui and Ting Gao and Li Hong Hu and Yinghua Lu
and Zhong-Min Su and Hui Li",
title = "A cascaded {QSAR} model for efficient prediction of
overall power conversion efficiency of all-organic
dye-sensitized solar cells",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "14",
pages = "1036--1046",
day = "30",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23886",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:23 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Mar 2015",
}
@Article{Zhou:2015:LVS,
author = "Shenggao Zhou and Li-Tien Cheng and Hui Sun and
Jianwei Che and Joachim Dzubiella and Bo Li and J.
Andrew McCammon",
title = "{LS--VISM}: a software package for analysis of
biomolecular solvation",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "14",
pages = "1047--1059",
day = "30",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23890",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:23 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Mar 2015",
}
@Article{Dash:2015:GGS,
author = "Tirtharaj Dash and Prabhat K. Sahu",
title = "Gradient gravitational search: an efficient
metaheuristic algorithm for global optimization",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "14",
pages = "1060--1068",
day = "30",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23891",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:23 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Mar 2015",
}
@Article{Randic:2015:PAE,
author = "Milan Randi{\'c} and Tomaz Pisanski",
title = "Protein alignment: Exact versus approximate. {An}
illustration",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "14",
pages = "1069--1074",
day = "30",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23892",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:23 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2015",
}
@Article{Okoshi:2015:REC,
author = "Masaki Okoshi and Teruo Atsumi and Hiromi Nakai",
title = "Revisiting the extrapolation of correlation energies
to complete basis set limit",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "14",
pages = "1075--1082",
day = "30",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23896",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:23 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Apr 2015",
}
@Article{Vanommeslaeghe:2015:RFM,
author = "Kenno Vanommeslaeghe and Mingjun Yang and Alexander D.
{MacKerell Jr.}",
title = "Robustness in the fitting of molecular mechanics
parameters",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "14",
pages = "1083--1101",
day = "30",
month = may,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23897",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:23 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Mar 2015",
}
@Article{Anonymous:2015:CIVbg,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 15",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "15",
pages = "i--ii",
day = "5",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23940",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:25 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2015",
}
@Article{Shen:2015:ACG,
author = "Hujun Shen and Yan Li and Peijun Xu and Xiaofang Li
and Huiying Chu and Dinglin Zhang and Guohui Li",
title = "An anisotropic coarse-grained model based on
{Gay--Berne} and electric multipole potentials and its
application to simulate a {DMPC} bilayer in an implicit
solvent model",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "15",
pages = "1103--1113",
day = "5",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23895",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:25 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Mar 2015",
}
@Article{Loerbroks:2015:SEM,
author = "Claudia Loerbroks and Andreas Heimermann and Walter
Thiel",
title = "Solvents effects on the mechanism of cellulose
hydrolysis: {A QM\slash MM} study",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "15",
pages = "1114--1123",
day = "5",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23898",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:25 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Mar 2015",
}
@Article{Zalesny:2015:TAD,
author = "Robert Zale{\'s}ny and Guangjun Tian and Christof
H{\"a}ttig and Wojciech Bartkowiak and Hans {\AA}gren",
title = "Toward assessment of density functionals for vibronic
coupling in two-photon absorption: a case study of
$4$-nitroaniline",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "15",
pages = "1124--1131",
day = "5",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23903",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:25 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Mar 2015",
}
@Article{Allen:2015:DIN,
author = "William J. Allen and Trent E. Balius and Sudipto
Mukherjee and Scott R. Brozell and Demetri T. Moustakas
and P. Therese Lang and David A. Case and Irwin D.
Kuntz and Robert C. Rizzo",
title = "{DOCK 6}: Impact of new features and current docking
performance",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "15",
pages = "1132--1156",
day = "5",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23905",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:25 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2015",
}
@Article{Birkholz:2015:UBG,
author = "Adam B. Birkholz and H. Bernhard Schlegel",
title = "Using bonding to guide transition state optimization",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "15",
pages = "1157--1166",
day = "5",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23910",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:25 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Apr 2015",
}
@Article{deCourcy:2015:BOQ,
author = "Benoit de Courcy and Etienne Derat and Jean-Philip
Piquemal",
title = "Bridging organometallics and quantum chemical
topology: Understanding electronic relocalisation
during palladium-catalyzed reductive elimination",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "15",
pages = "1167--1175",
day = "5",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23911",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:25 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Apr 2015",
}
@Article{Namsani:2015:IPM,
author = "Sadanandam Namsani and Nisanth N. Nair and Jayant K.
Singh",
title = "Interaction potential models for bulk {Zns}, {Zns}
nanoparticle, and {Zns} nanoparticle-{PMMA} from first
principles",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "15",
pages = "1176--1186",
day = "5",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23912",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed May 13 18:31:25 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Apr 2015",
}
@Article{Anonymous:2015:CIVbh,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 16",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "16",
pages = "i--ii",
day = "15",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23954",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2015",
}
@Article{Anonymous:2015:CIVbi,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 16",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "16",
pages = "iii--iv",
day = "15",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23955",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2015",
}
@Article{Gao:2015:EPC,
author = "David Z. Gao and Filippo Federici Canova and Matthew
B. Watkins and Alexander L. Shluger",
title = "Efficient parametrization of complex molecule--surface
force fields",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "16",
pages = "1187--1195",
day = "15",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23904",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2015",
}
@Article{Ou:2015:FEC,
author = "Shu-Ching Ou and Di Cui and Matthew Wezowicz and
Michela Taufer and Sandeep Patel",
title = "Free energetics of carbon nanotube association in
aqueous inorganic {NaI} salt solutions: {Temperature}
effects using all-atom molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "16",
pages = "1196--1212",
day = "15",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23906",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Apr 2015",
}
@Article{Cazals:2015:CES,
author = "Fr{\'e}d{\'e}ric Cazals and Tom Dreyfus and Dorian
Mazauric and Christine-Andrea Roth and Charles H.
Robert",
title = "Conformational ensembles and sampled energy
landscapes: Analysis and comparison",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "16",
pages = "1213--1231",
day = "15",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23913",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2015",
}
@Article{Zhu:2015:DMM,
author = "Xun Zhu and Yuriko Aoki",
title = "Development of minimized mixing molecular orbital
method for designing organic ferromagnets",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "16",
pages = "1232--1239",
day = "15",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23915",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Apr 2015",
}
@Article{Nozaki:2015:EST,
author = "Hiroo Nozaki and Yuji Ikeda and Kazuhide Ichikawa and
Akitomo Tachibana",
title = "Electronic stress tensor analysis of molecules in gas
phase of {CVD} process for {GeSbTe} alloy",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "16",
pages = "1240--1251",
day = "15",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23920",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2015",
}
@Article{Farhat:2015:ICG,
author = "Ayman Farhat and Saleh N. Abdul-Al",
title = "Ab initio calculations of the ground and excited
states of the {ZrN} molecule including spin-orbit
effects",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "16",
pages = "1252--1258",
day = "15",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23921",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Apr 2015",
}
@Article{Jurij:2015:SNU,
author = "Re{\v{s}}{\v{c}}i{\v{c}} Jurij and Linse Per",
title = "Software News and Updates: {MOLSIM}: a modular
molecular simulation software",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "16",
pages = "1259--1274",
day = "15",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23919",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2015",
}
@Article{Anonymous:2015:CIVbj,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 17",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "17",
pages = "i--ii",
day = "30",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23956",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 May 2015",
}
@Article{Drake:2015:FFD,
author = "Justin A. Drake and B. Montgomery Pettitt",
title = "Force field-dependent solution properties of glycine
oligomers",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "17",
pages = "1275--1285",
day = "30",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23934",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 May 2015",
}
@Article{Koput:2015:IGS,
author = "Jacek Koput",
title = "Ab initio ground-state potential energy function and
vibration-rotation energy levels of imidogen, {NH}",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "17",
pages = "1286--1294",
day = "30",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23931",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Apr 2015",
}
@Article{Yuan:2015:DHH,
author = "Haiyan Yuan and Jingping Zhang",
title = "{[DBU-H]$^+$} and {H$_2$O} as effective catalyst form
for 2,3-dihydropyrido[2,3-d]pyrimidin-4({1H})-ones: a
{DFT} study",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "17",
pages = "1295--1303",
day = "30",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23923",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2015",
}
@Article{Long:2015:GGA,
author = "Thomas Long and Owen M. McDougal and Tim Andersen",
title = "{GAMPMS}: {Genetic} algorithm managed peptide mutant
screening",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "17",
pages = "1304--1310",
day = "30",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23928",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 May 2015",
}
@Article{Szklarczyk:2015:PCG,
author = "Oliwia M. Szklarczyk and Eirini Arvaniti and Wilfred
F. van Gunsteren",
title = "Polarizable coarse-grained models for molecular
dynamics simulation of liquid cyclohexane",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "17",
pages = "1311--1321",
day = "30",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23929",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 May 2015",
}
@Article{Marmitt:2015:DSI,
author = "Sandro Marmitt and Paulo F. B. Gon{\c{c}}alves",
title = "A {DFT} study on the insertion of {CO$_2$} into
styrene oxide catalyzed by
$1$-butyl-$3$-methyl-{Imidazolium} bromide ionic
liquid",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "17",
pages = "1322--1333",
day = "30",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23930",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 May 2015",
}
@Article{Tsipis:2015:EBO,
author = "Athanassios C. Tsipis and Alexandros V. Stalikas",
title = "Electronic, bonding, and optical properties of {$1$ d}
{[CuCN]$_n$} ($ n = 1$--$ 10$) chains, {$ 24 $ d} {[Cu
CN]$_n$} ($ n = 2$ -- $ 10$) nanorings, and {$3$ d}
{[Cu$_n$ (CN)$_n$]$_m$ } ($ n = 4$, $ m = 2, 3$; $ n =
10$, $ m = 2$) tubes studied by {DFT \slash TD--DFT}
methods",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "17",
pages = "1334--1347",
day = "30",
month = jun,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23932",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2015",
}
@Article{Anonymous:2015:CIVbk,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 18",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "18",
pages = "i--ii",
day = "5",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23959",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jun 2015",
}
@Article{Anonymous:2015:CIVbl,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 18",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "18",
pages = "iii--iv",
day = "5",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23960",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jun 2015",
}
@Article{Li:2015:CXH,
author = "Wei Li and Yanli Zeng and Xiaoyan Li and Zheng Sun and
Lingpeng Meng",
title = "The competition of {Y $ \cdot $ O} and {X $ \cdot $ N}
halogen bonds to enhance the group {V} {$ \sigma
$}-hole interaction in the {NCY $ \cdot $ o} {PH$_3$ $
\cdot $ NCX} and {O PH$_3$ $ \cdot $ NCX $ \cdot $ NCY}
({X}, {Y F}, {Cl}, and {Br}) complexes",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "18",
pages = "1349--1358",
day = "5",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23922",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2015",
}
@Article{Sumi:2015:SFE,
author = "Tomonari Sumi and Ayori Mitsutake and Yutaka
Maruyama",
title = "A solvation-free-energy functional: a
reference-modified density functional formulation",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "18",
pages = "1359--1369",
day = "5",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23942",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See erratum \cite{Sumi:2015:ESF}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 May 2015",
}
@Article{Huang:2015:NAR,
author = "Ming Huang and Timothy J. Giese and Darrin M. York",
title = "Nucleic acid reactivity: Challenges for
next-generation semiempirical quantum models",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "18",
pages = "1370--1389",
day = "5",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23933",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2015",
}
@Article{Weiss:2015:ROS,
author = "Alexander K. H. Weiss and Christian Ochsenfeld",
title = "A rigorous and optimized strategy for the evaluation
of the {Boys} function kernel in molecular electronic
structure theory",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "18",
pages = "1390--1398",
day = "5",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23935",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/elefunt.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 May 2015",
}
@Article{Fernandes:2015:QSL,
author = "Kyle D. Fernandes and C. Alicia Renison and Kevin J.
Naidoo",
title = "Quantum supercharger library: Hyper-parallelism of the
{Hartree--Fock} method",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "18",
pages = "1399--1409",
day = "5",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23936",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2015",
}
@Article{Renison:2015:QSL,
author = "C. Alicia Renison and Kyle D. Fernandes and Kevin J.
Naidoo",
title = "Quantum supercharger library: {Hyper}-parallel
integral derivatives algorithms for ab initio
{{QM\slash} MM} dynamics",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "18",
pages = "1410--1419",
day = "5",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23938",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2015",
}
@Article{Muller:2015:CSN,
author = "Carsten M{\"u}ller and Daniel Sp{\aa}ngberg",
title = "Calculation of the stability of nonperiodic solids
using classical force fields and the method of
increments: {N$_2$O} as an example",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "18",
pages = "1420--1427",
day = "5",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23939",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2015",
}
@Article{Anonymous:2015:CIVbm,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 19",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "19",
pages = "i--ii",
day = "15",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23988",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jun 2015",
}
@Article{Bergeler:2015:MTB,
author = "Maike Bergeler and Carmen Herrmann and Markus Reiher",
title = "Mode-tracking based stationary-point optimization",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "19",
pages = "1429--1438",
day = "15",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23958",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jun 2015",
}
@Article{Demichelis:2015:FPM,
author = "Raffaella Demichelis and Marco Bruno and Francesco R.
Massaro and Mauro Prencipe and Marco {De La Pierre} and
Fabrizio Nestola",
title = "First-principle modelling of forsterite surface
properties: Accuracy of methods and basis sets",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "19",
pages = "1439--1445",
day = "15",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23941",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2015",
}
@Article{Galvelis:2015:RSE,
author = "Raimondas Galvelis and Yuji Sugita",
title = "Replica state exchange metadynamics for improving the
convergence of free energy estimates",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "19",
pages = "1446--1455",
day = "15",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23945",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 May 2015",
}
@Article{Ramirez-Manzanares:2015:HAM,
author = "Alonso Ramirez-Manzanares and Joaquin Pe{\~n}a and Jon
M. Azpiroz and Gabriel Merino",
title = "A hierarchical algorithm for molecular similarity
{(H-FORMS)}",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "19",
pages = "1456--1466",
day = "15",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23947",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jun 2015",
}
@Article{Hintze:2015:SSS,
author = "Kim Julia Hintze and Arne L{\"u}tzen and Thomas
Bredow",
title = "Structure and stability of supramolecular crown ether
complexes",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "19",
pages = "1467--1472",
day = "15",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23950",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 May 2015",
}
@Article{Lemkul:2015:SNU,
author = "Justin A. Lemkul and Beno{\^\i}t Roux and David van
der Spoel and Alexander D. {MacKerell Jr.}",
title = "Software News and Updates: Implementation of extended
{Lagrangian} dynamics in {GROMACS} for polarizable
simulations using the classical {Drude} oscillator
model",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "19",
pages = "1473--1479",
day = "15",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23937",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2015",
}
@Article{Yesylevskyy:2015:SNU,
author = "Semen O. Yesylevskyy",
title = "Software News and Updates: {Pteros 2.0}: {Evolution}
of the fast parallel molecular analysis library for
{C++} and {Python}",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "19",
pages = "1480--1488",
day = "15",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23943",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
https://www.math.utah.edu/pub/tex/bib/python.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2015",
}
@Article{Anonymous:2015:CIVbn,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 20",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "20",
pages = "i--ii",
day = "30",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23997",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jun 2015",
}
@Article{Higo:2015:VSC,
author = "Junichi Higo and Bhaskar Dasgupta and Tadaaki Mashimo
and Kota Kasahara and Yoshifumi Fukunishi and Haruki
Nakamura",
title = "Virtual-system-coupled adaptive umbrella sampling to
compute free-energy landscape for flexible molecular
docking",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "20",
pages = "1489--1501",
day = "30",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23948",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2015",
}
@Article{Xia:2015:MPB,
author = "Kelin Xia and Guo-Wei Wei",
title = "Multidimensional persistence in biomolecular data",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "20",
pages = "1502--1520",
day = "30",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23953",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 May 2015",
}
@Article{Grajciar:2015:LMI,
author = "Luk{\'a}{\v{s}} Grajciar",
title = "Low-memory iterative density fitting",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "20",
pages = "1521--1535",
day = "30",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23961",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jun 2015",
}
@Article{Miao:2015:AMD,
author = "Yinglong Miao and Ferran Feixas and Changsun Eun and
J. Andrew McCammon",
title = "Accelerated molecular dynamics simulations of protein
folding",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "20",
pages = "1536--1549",
day = "30",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23964",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jun 2015",
}
@Article{Dittner:2015:EGO,
author = "Mark Dittner and Julian M{\"u}ller and Hasan Metin
Aktulga and Bernd Hartke",
title = "Efficient global optimization of reactive force-field
parameters",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "20",
pages = "1550--1561",
day = "30",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23966",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jun 2015",
}
@Article{Sahoo:2015:PLP,
author = "Sudhir K. Sahoo and Nisanth N. Nair",
title = "A potential with low point charges for pure siliceous
zeolites",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "20",
pages = "1562--1567",
day = "30",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23968",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jun 2015",
}
@Article{Xia:2015:SNU,
author = "Bing Xia and Artem Mamonov and Seppe Leysen and Karen
N. Allen and Sergei V. Strelkov and Ioannis Ch.
Paschalidis and Sandor Vajda and Dima Kozakov",
title = "Software News and Updates: Accounting for observed
small angle {X}-ray scattering profile in the
protein--protein docking server cluspro",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "20",
pages = "1568--1572",
day = "30",
month = jul,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23952",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jun 2015",
}
@Article{Anonymous:2015:CIVbo,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 21",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "21",
pages = "i--ii",
day = "5",
month = aug,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24008",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jul 2015",
}
@Article{Hernandez-Lima:2015:RIC,
author = "Joseelyne G. Hern{\'a}ndez-Lima and Jose E.
Barquera-Lozada and Gabriel Cuevas and Fernando
Cort{\'e}s-Guzm{\'a}n",
title = "The role of induced current density in steroelectronic
effects: {Perlin} effect",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "21",
pages = "1573--1578",
day = "5",
month = aug,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23965",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jun 2015",
}
@Article{Nunes:2015:CPC,
author = "Sandra C. C. Nunes and Marie Skep{\"o} and Alberto A.
C. C. Pais",
title = "Confined polyelectrolytes: the complexity of a simple
system",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "21",
pages = "1579--1586",
day = "5",
month = aug,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23969",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jun 2015",
}
@Article{Jensen:2015:ETS,
author = "Benjamin D. Jensen and Kristopher E. Wise and Gregory
M. Odegard",
title = "The effect of time step, thermostat, and strain rate
on {ReaxFF} simulations of mechanical failure in
diamond, graphene, and carbon nanotube",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "21",
pages = "1587--1596",
day = "5",
month = aug,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23970",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jun 2015",
}
@Article{Gunera:2015:FBS,
author = "Jakub Gunera and Peter Kolb",
title = "Fragment-based similarity searching with infinite
color space",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "21",
pages = "1597--1608",
day = "5",
month = aug,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23974",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Jun 2015",
}
@Article{Plasser:2015:SAE,
author = "Felix Plasser and Benjamin Thomitzni and Stefanie A.
B{\"a}ppler and Jan Wenzel and Dirk R. Rehn and Michael
Wormit and Andreas Dreuw",
title = "Statistical analysis of electronic excitation
processes: Spatial location, compactness, charge
transfer, and electron-hole correlation",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "21",
pages = "1609--1620",
day = "5",
month = aug,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23975",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Jun 2015",
}
@Article{Vasilevskaya:2015:MPM,
author = "Tatiana Vasilevskaya and Maria G. Khrenova and
Alexander V. Nemukhin and Walter Thiel",
title = "Mechanism of proteolysis in matrix metalloproteinase-2
revealed by {QM\slash MM} modeling",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "21",
pages = "1621--1630",
day = "5",
month = aug,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23977",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Jul 2015",
}
@Article{Martinez:2015:SNU,
author = "Michael Martinez and Neil J. Bruce and Julia
Romanowska and Daria B. Kokh and Musa Ozboyaci and
Xiaofeng Yu and Mehmet Ali {\"O}zt{\"u}rk and Stefan
Richter and Rebecca C. Wade",
title = "Software News and Updates: {SDA 7}: a modular and
parallel implementation of the simulation of
diffusional association software",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "21",
pages = "1631--1645",
day = "5",
month = aug,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23971",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Jun 2015",
}
@Article{Anonymous:2015:CIVbp,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 22",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "22",
pages = "i--ii",
day = "15",
month = aug,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24016",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jul 2015",
}
@Article{Anonymous:2015:CIVbq,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 22",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "22",
pages = "iii--iv",
day = "15",
month = aug,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24017",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jul 2015",
}
@Article{Udagawa:2015:HDI,
author = "Taro Udagawa and Masanori Tachikawa",
title = "{H\slash D} isotope effect on charge-inverted
hydrogen-bonded systems: Systematic classification of
three different types in {H$_3$ $X$H\dottedbond
$Y$H$_3$ ($X$ = C, Si, or Ge, and $Y$ = B, Al, or Ga)}
with multicomponent calculation",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "22",
pages = "1647--1654",
day = "15",
month = aug,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23978",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jun 2015",
}
@Article{Tanaka:2015:TDR,
author = "Yuichi Tanaka and Norio Yoshida and Haruyuki Nakano",
title = "Three-dimensional reference interaction site model
self-consistent field analysis of solvent and
substituent effects on the absorption spectra of
{Brooker}'s merocyanine",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "22",
pages = "1655--1663",
day = "15",
month = aug,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23980",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jul 2015",
}
@Article{Sun:2015:LEG,
author = "Qiming Sun",
title = "{Libcint}: an efficient general integral library for
{Gaussian} basis functions",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "22",
pages = "1664--1671",
day = "15",
month = aug,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23981",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/elefunt.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jun 2015",
}
@Article{Rohrmuller:2015:CTT,
author = "Martin Rohrm{\"u}ller and Alexander Hoffmann and
Christian Thierfelder and Sonja Herres-Pawlis and Wolf
Gero Schmidt",
title = "The {Cu$_2$ O$_2$} torture track for a real-life
system: {[Cu$_2$ (btmgp)$_2$O$_2$]$^{2+}$} oxo and
peroxo species in density functional calculations",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "22",
pages = "1672--1685",
day = "15",
month = aug,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23983",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jul 2015",
}
@Article{Bieler:2015:OSF,
author = "Noah S. Bieler and Philippe H. H{\"u}nenberger",
title = "Orthogonal sampling in free-energy calculations of
residue mutations in a tripeptide: {TI} versus
{$\lambda$-LEUS}",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "22",
pages = "1686--1697",
day = "15",
month = aug,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23984",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jul 2015",
}
@Article{Stenrup:2015:CNG,
author = "Michael Stenrup and Roland Lindh and Ignacio Fdez.
Galv{\'a}n",
title = "Constrained numerical gradients and composite
gradients: Practical tools for geometry optimization
and potential energy surface navigation",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "22",
pages = "1698--1708",
day = "15",
month = aug,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23987",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Jul 2015",
}
@Article{Ishikura:2015:EEN,
author = "Takakazu Ishikura and Yuki Iwata and Tatsuro Hatano
and Takahisa Yamato",
title = "Energy exchange network of inter-residue interactions
within a thermally fluctuating protein molecule: a
computational study",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "22",
pages = "1709--1718",
day = "15",
month = aug,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23989",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jul 2015",
}
@Article{Anonymous:2015:CIVbr,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 23",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "23",
pages = "i--ii",
day = "5",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24024",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jul 2015",
}
@Article{Zhou:2015:ABO,
author = "X. W. Zhou and D. K. Ward and M. E. Foster",
title = "An analytical bond-order potential for carbon",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "23",
pages = "1719--1735",
day = "5",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23949",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 May 2015",
}
@Article{Viciano:2015:QMM,
author = "Ignacio Viciano and Raquel Castillo and Sergio
Mart{\'\i}",
title = "{QM\slash MM} modeling of the hydroxylation of the
androstenedione substrate catalyzed by cytochrome
{P450} aromatase {(CYP19A1)}",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "23",
pages = "1736--1747",
day = "5",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23967",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jun 2015",
}
@Article{Barigye:2015:MAI,
author = "Stephen J. Barigye and Matheus P. Freitas",
title = "Is molecular alignment an indispensable requirement in
the {MIA-QSAR} method?",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "23",
pages = "1748--1755",
day = "5",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23992",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Jun 2015",
}
@Article{Rusakov:2015:FCR,
author = "Yury Yu. Rusakov and Leonid B. Krivdin",
title = "Four-component relativistic {DFT} calculations of
{$^{77}$Se} {NMR} chemical shifts: a gateway to a
reliable computational scheme for the medium-sized
organoselenium molecules",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "23",
pages = "1756--1762",
day = "5",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23993",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Jul 2015",
}
@Article{Wang:2015:BCA,
author = "Weizhou Wang and Tao Sun and Yu Zhang and Yi-Bo Wang",
title = "Benchmark calculations of the adsorption of aromatic
molecules on graphene",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "23",
pages = "1763--1771",
day = "5",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23994",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jul 2015",
}
@Article{Xia:2015:LSA,
author = "Junchao Xia and William F. Flynn and Emilio Gallicchio
and Bin W. Zhang and Peng He and Zhiqiang Tan and
Ronald M. Levy",
title = "Large-scale asynchronous and distributed
multidimensional replica exchange molecular simulations
and efficiency analysis",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "23",
pages = "1772--1785",
day = "5",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23996",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jul 25 20:32:36 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jul 2015",
}
@Article{Anonymous:2015:CIVbs,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 24",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "24",
pages = "i--ii",
day = "15",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24051",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:57 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Aug 2015",
}
@Article{Kazachenko:2015:AGB,
author = "Sergey Kazachenko and Mark Giovinazzo and Kyle Wm.
Hall and Natalie M. Cann",
title = "Algorithms for {GPU}-based molecular dynamics
simulations of complex fluids: Applications to water,
mixtures, and liquid crystals",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "24",
pages = "1787--1804",
day = "15",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24000",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:57 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jul 2015",
}
@Article{Hochheim:2015:AIC,
author = "Manuel Hochheim and Thomas Bredow",
title = "Adsorption-induced changes of intramolecular optical
transitions: {PTCDA\slash NaCl} and {PTCDA\slash KCl}",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "24",
pages = "1805--1811",
day = "15",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23990",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:57 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jul 2015",
}
@Article{Heinz:2015:TSI,
author = "Norah Heinz and Michael Dolg and Albrecht Berkessel",
title = "A theoretical study of imine hydrocyanation catalyzed
by halogen-bonding",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "24",
pages = "1812--1817",
day = "15",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23999",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:57 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jul 2015",
}
@Article{Thenraj:2015:CER,
author = "Murugesan Thenraj and Ashoka G. Samuelson",
title = "Contrasting electronic requirements for {C H} binding
and {C H} activation in $ d^6 $ half-sandwich complexes
of rhenium and tungsten",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "24",
pages = "1818--1830",
day = "15",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24002",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:57 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jul 2015",
}
@Article{Otero:2015:HBI,
author = "Nicol{\'a}s Otero and Christian {Van Alsenoy} and
Claude Pouchan and Panaghiotis Karamanis",
title = "{Hirshfeld}-based intrinsic polarizability density
representations as a tool to analyze molecular
polarizability",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "24",
pages = "1831--1843",
day = "15",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24003",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:57 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jul 2015",
}
@Article{Hughes:2015:RSA,
author = "Timothy J. Hughes and Salvatore Cardamone and Paul L.
A. Popelier",
title = "Realistic sampling of amino acid geometries for a
multipolar polarizable force field",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "24",
pages = "1844--1857",
day = "15",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24006",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:57 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Aug 2015",
}
@Article{Huang:2015:ETAa,
author = "Jing Huang and Likai Du and Deping Hu and Zhenggang
Lan",
title = "Erratum: {Theoretical} analysis of excited states and
energy transfer mechanism in conjugated dendrimers",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "24",
pages = "1858--1858",
day = "15",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24005",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:57 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Huang:2015:TAE}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jul 2015",
}
@Article{Anonymous:2015:CIVbt,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 25",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "25",
pages = "i--ii",
day = "30",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24056",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Aug 2015",
}
@Article{Su:2015:CRS,
author = "Pin-Chih Su and Cheng-Chieh Tsai and Shahila Mehboob
and Kirk E. Hevener and Michael E. Johnson",
title = "Comparison of radii sets, entropy, {QM} methods, and
sampling on {MM--PBSA}, {MM--GBSA}, and {QM\slash
MM--GBSA} ligand binding energies of {{\em F.
tularensis\/}} enoyl-{ACP} reductase {(FabI)}",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "25",
pages = "1859--1873",
day = "30",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24011",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2015",
}
@Article{Zgarbova:2015:TAD,
author = "Marie Zgarbov{\'a} and Andreana M. Rosnik and F.
Javier Luque and Carles Curutchet and Petr
Jure{\v{c}}ka",
title = "Transferability and additivity of dihedral parameters
in polarizable and nonpolarizable empirical force
fields",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "25",
pages = "1874--1884",
day = "30",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24012",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jul 2015",
}
@Article{Duan:2015:UBI,
author = "Rui Duan and Raudah Lazim and Dawei Zhang",
title = "Understanding the basis of {I50V}-induced affinity
decrease in {HIV-1} protease via molecular dynamics
simulations using polarized force field",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "25",
pages = "1885--1892",
day = "30",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24020",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jul 2015",
}
@Article{Sanchez:2015:NQM,
author = "M. Luz S{\'a}nchez and Jos{\'e} C. Corchado and M.
Elena Mart{\'\i}n and Ignacio Fdez. Galv{\'a}n and Rute
Barata-Morgado and Manuel A. Aguilar",
title = "A new {QM\slash MM} method oriented to the study of
ionic liquids",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "25",
pages = "1893--1901",
day = "30",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24023",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jul 2015",
}
@Article{Zhang:2015:EMC,
author = "Liangxiao Zhang and Peiwu Li and Jin Mao and Fei Ma
and Xiaoxia Ding and Qi Zhang",
title = "An enhanced {Monte Carlo} outlier detection method",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "25",
pages = "1902--1906",
day = "30",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24026",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Jul 2015",
}
@Article{Anjos:2015:TAE,
author = "Italo Curvelo Anjos and Gerd Bruno Rocha",
title = "A topological assessment of the electronic structure
of mesoionic compounds",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "25",
pages = "1907--1918",
day = "30",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24027",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Jul 2015",
}
@Article{Li:2015:VWE,
author = "Haisheng Li and Weiguang Chen and Xiaoyu Han and Liben
Li and Qiang Sun and Zhengxiao Guo and Yu Jia",
title = "{Van der Waals} Effects on semiconductor clusters",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "25",
pages = "1919--1927",
day = "30",
month = sep,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24028",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Aug 2015",
}
@Article{Anonymous:2015:CIVbu,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 26",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "26",
pages = "i--ii",
day = "5",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24186",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Sep 2015",
}
@Article{Anonymous:2015:CIVbv,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 26",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "26",
pages = "iii--iv",
day = "5",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24187",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Sep 2015",
}
@Article{Hitzenberger:2015:PRA,
author = "Manuel Hitzenberger and Thomas S. Hofer",
title = "Probing the range of applicability of structure- and
energy-adjusted {QM\slash MM} link bonds",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "26",
pages = "1929--1939",
day = "5",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24032",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Aug 2015",
}
@Article{Casassa:2015:EDA,
author = "Silvia Casassa and Alessandro Erba and Jacopo Baima
and Roberto Orlando",
title = "Electron density analysis of large (molecular and
periodic) systems: a parallel implementation",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "26",
pages = "1940--1946",
day = "5",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24033",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Jul 2015",
}
@Article{Eller:2015:CAE,
author = "Joshua J. Eller and Karen Downey",
title = "Computational assessment of electron density in
metallo-organic nickel pincer complexes for formation
of {P C} bonds",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "26",
pages = "1947--1953",
day = "5",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24034",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Aug 2015",
}
@Article{Ghosh:2015:RSS,
author = "Anirban Ghosh and Rajat K. Chaudhuri and Sudip
Chattopadhyay and Uttam Sinha Mahapatra",
title = "Relativistic state-specific multireference
perturbation theory incorporating improved virtual
orbitals: Application to the ground state single-bond
dissociation",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "26",
pages = "1954--1972",
day = "5",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24037",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Aug 2015",
}
@Article{Afanasyeva:2015:SNU,
author = "Arina Afanasyeva and Sergey Izmailov and Michel
Grigoriev and Michael Petukhov",
title = "Software News and Updates: {AquaBridge}: a novel
method for systematic search of structural water
molecules within the protein active sites",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "26",
pages = "1973--1977",
day = "5",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24022",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jul 2015",
}
@Article{Kubar:2015:SNU,
author = "Tom{\'a}{\v{s}} Kuba{\v{r}} and Kai Welke and Gerrit
Groenhof",
title = "Software News and Updates: New {QM\slash MM}
implementation of the {DFTB3} method in the {\tt
gromacs} package",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "26",
pages = "1978--1989",
day = "5",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24029",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Aug 2015",
}
@Article{Kutzner:2015:SNU,
author = "Carsten Kutzner and Szil{\'a}rd P{\'a}ll and Martin
Fechner and Ansgar Esztermann and Bert L. de Groot and
Helmut Grubm{\"u}ller",
title = "Software News and Updates: Best bang for your buck:
{GPU} nodes for {GROMACS} biomolecular simulations",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "26",
pages = "1990--2008",
day = "5",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24030",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Aug 2015",
}
@Article{Sumi:2015:ESF,
author = "Tomonari Sumi and Ayori Mitsutake and Yutaka
Maruyama",
title = "Erratum: {``A solvation-free-energy functional: a
reference-modified density functional formulation'' [J.
Comput. Chem. 2015, {\bf 36}, 1359--1369]}",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "26",
pages = "2009--2011",
day = "5",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24035",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Sep 16 06:06:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Sumi:2015:SFE}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Jul 2015",
}
@Article{Anonymous:2015:CIVbw,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 27",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "27",
pages = "i--ii",
day = "15",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24196",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Sep 2015",
}
@Article{Ding:2015:GNA,
author = "Yun Ding and Ye Fang and Wei P. Feinstein and
Jagannathan Ramanujam and David M. Koppelman and Juana
Moreno and Michal Brylinski and Mark Jarrell",
title = "{GeauxDock}: a novel approach for mixed-resolution
ligand docking using a descriptor-based force field",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "27",
pages = "2013--2026",
day = "15",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24031",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Aug 2015",
}
@Article{deAndrade:2015:EMR,
author = "Railton Barbosa de Andrade and Ezequiel Fragoso Vieira
Leit{\~a}o and Miguel Angelo Fonseca de Souza and
Elizete Ventura and Silmar Andrade do Monte",
title = "Effect of methylation on relative energies of
tautomers and on the intramolecular proton transfer
barriers of protonated nitrosamine: a {MR--CISD}
study",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "27",
pages = "2027--2036",
day = "15",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24007",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jul 2015",
}
@Article{Vyboishchikov:2015:MEE,
author = "Sergei F. Vyboishchikov",
title = "Modeling exact exchange potential in spherically
confined atoms",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "27",
pages = "2037--2043",
day = "15",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24040",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Aug 2015",
}
@Article{Chevrot:2015:ESM,
author = "Guillaume Chevrot and Eudes Eterno Fileti and Vitaly
V. Chaban",
title = "Enhanced stability of the model mini-protein in amino
acid ionic liquids and their aqueous solutions",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "27",
pages = "2044--2051",
day = "15",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24042",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Aug 2015",
}
@Article{Pavlova:2015:PMA,
author = "Anna Pavlova and James C. Gumbart",
title = "Parametrization of macrolide antibiotics using the
force field toolkit",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "27",
pages = "2052--2063",
day = "15",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24043",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2015",
}
@Article{Vilseck:2015:ABG,
author = "Jonah Z. Vilseck and Jakub Kostal and Julian
Tirado-Rives and William L. Jorgensen",
title = "Application of a {BOSS-Gaussian} interface for
{QM\slash MM} simulations of {Henry} and methyl
transfer reactions",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "27",
pages = "2064--2074",
day = "15",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24045",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Aug 2015",
}
@Article{Fihey:2015:SDP,
author = "Arnaud Fihey and Christian Hettich and J{\'e}r{\'e}my
Touzeau and Fran{\c{c}}ois Maurel and Aur{\'e}lie
Perrier and Christof K{\"o}hler and B{\'a}lint Aradi
and Thomas Frauenheim",
title = "{SCC--DFTB} parameters for simulating hybrid
gold-thiolates compounds",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "27",
pages = "2075--2087",
day = "15",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24046",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2015",
}
@Article{Anonymous:2015:CIVbx,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 28",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "28",
pages = "i--ii",
day = "30",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24204",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Sep 2015",
}
@Article{Vach:2015:DIS,
author = "Holger Vach and Lena V. Ivanova and Qadir K.
Timerghazin and Fatme Jardali and Ha-Linh Thi Le",
title = "A deeper insight into strain for the
sila-bi[6]prismane ({Si$_{18}$H$_{12}$}) cluster with
its endohedrally trapped silicon atom,
{Si$_{19}$H$_{12}$}",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "28",
pages = "2089--2094",
day = "30",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24009",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jul 2015",
}
@Article{Dolgonos:2015:SNS,
author = "Grygoriy A. Dolgonos and Koshka Mekalka",
title = "Strain in nonclassical silicon hydrides: an insight
into the ``ultrastability'' of sila-bi[6]prismane
{(Si$_{18}$ H$_{12}$)} cluster with the endohedrally
trapped silicon atom, {Si$_{19}$ H$_{12}$}",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "28",
pages = "2095--2102",
day = "30",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24014",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jul 2015",
}
@Article{Orimoto:2015:EME,
author = "Yuuichi Orimoto and Kai Liu and Yuriko Aoki",
title = "Elongation method for electronic structure
calculations of random {DNA} sequences",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "28",
pages = "2103--2113",
day = "30",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24047",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Sep 2015",
}
@Article{Genheden:2015:BAA,
author = "Samuel Genheden and Ulf Ryde and P{\"a}r
S{\"o}derhjelm",
title = "Binding affinities by alchemical perturbation using
{{QM\slash} MM} with a large {QM} system and
polarizable {MM} model",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "28",
pages = "2114--2124",
day = "30",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24048",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2015",
}
@Article{Santiago:2015:NDF,
author = "R{\'e}gis Tadeu Santiago and Roberto Luiz Andrade
Haiduke",
title = "New density functional parameterizations to accurate
calculations of electric field gradient variations
among compounds",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "28",
pages = "2125--2130",
day = "30",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24052",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Aug 2015",
}
@Article{Ryzhikov:2015:SSR,
author = "Maxim R. Ryzhikov and Vladimir A. Slepkov and Svetlana
G. Kozlova and Svyatoslav P. Gabuda and Vladimir E.
Fedorov",
title = "Solid-state reaction as a mechanism of {1T $
\leftrightarrow $ 2H} transformation in {MoS$_2$}
monolayers",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "28",
pages = "2131--2134",
day = "30",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24188",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Sep 2015",
}
@Article{Lamsabhi:2015:EIT,
author = "Al Mokhtar Lamsabhi and Soledad Guti{\'e}rrez-Oliva
and Otilia M{\'o} and Alejandro Toro-Labb{\'e} and
Manuel Y{\'a}{\~n}ez",
title = "Effects of the ionization in the tautomerism of
uracil: a reaction electronic flux perspective",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "28",
pages = "2135--2145",
day = "30",
month = oct,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24054",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Aug 2015",
}
@Article{Anonymous:2015:CIVby,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 29",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "29",
pages = "i--ii",
day = "5",
month = nov,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24220",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Sep 2015",
}
@Article{Sakalli:2015:PPS,
author = "Ilkay Sakalli and Ernst-Walter Knapp",
title = "{pK$_A$} in proteins solving the {Poisson--Boltzmann}
equation with finite elements",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "29",
pages = "2147--2157",
day = "5",
month = nov,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24053",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Aug 2015",
}
@Article{Aidas:2015:AAP,
author = "Kestutis Aidas and Kiril Lanevskij and Rytis Kubilius
and Liutauras Juska and Daumantas Petkevicius and
Pranas Japertas",
title = "Aqueous acidities of primary benzenesulfonamides:
Quantum chemical predictions based on density
functional theory and {SMD}",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "29",
pages = "2158--2167",
day = "5",
month = nov,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23998",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jul 2015",
}
@Article{Pan:2015:CCS,
author = "Sudip Pan and Ashutosh Gupta and Ranajit Saha and
Gabriel Merino and Pratim K. Chattaraj",
title = "A coupled-cluster study on the noble gas binding
ability of metal cyanides versus metal halides (metal =
{Cu}, {Ag}, {Au})",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "29",
pages = "2168--2176",
day = "5",
month = nov,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24190",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Sep 2015",
}
@Article{Mondal:2015:DEO,
author = "Krishnakanta Mondal and Arup Banerjee and Alessandro
Fortunelli and Tapan K. Ghanty",
title = "Does enhanced oxygen activation always facilitate {CO}
oxidation on gold clusters?",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "29",
pages = "2177--2187",
day = "5",
month = nov,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24194",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Sep 2015",
}
@Article{Partovi-Azar:2015:EFC,
author = "Pouya Partovi-Azar and Thomas D. K{\"u}hne",
title = "Efficient ``On-the-Fly'' calculation of {Raman}
Spectra from Ab-Initio molecular dynamics: Application
to hydrophobic\slash hydrophilic solutes in bulk
water",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "29",
pages = "2188--2192",
day = "5",
month = nov,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24198",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Sep 2015",
}
@Article{Gapurenko:2015:GCG,
author = "Olga A. Gapurenko and Andrey G. Starikov and Ruslan M.
Minyaev and Vladimir I. Minkin",
title = "Germanium, carbon-germanium, and silicon-germanium
triangulenes",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "29",
pages = "2193--2199",
day = "5",
month = nov,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24199",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Sep 2015",
}
@Article{Sibaev:2015:SNU,
author = "Marat Sibaev and Deborah L. Crittenden",
title = "Software News and Updates: The {PyPES} library of high
quality semi-global potential energy surfaces",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "29",
pages = "2200--2207",
day = "5",
month = nov,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24192",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Sep 2015",
}
@Article{Huang:2015:ETAb,
author = "Jing Huang and Likai Du and Deping Hu and Zhenggang
Lan",
title = "Erratum: {Theoretical} analysis of excited states and
energy transfer mechanism in conjugated dendrimers",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "29",
pages = "2208--2208",
day = "5",
month = nov,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24041",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:00 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Huang:2015:ETAa}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Sep 2015",
}
@Article{Anonymous:2015:CIVbz,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 30",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "30",
pages = "i--ii",
day = "15",
month = nov,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24238",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:01 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Oct 2015",
}
@Article{Anonymous:2015:CIVca,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 30",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "30",
pages = "iii--iv",
day = "15",
month = nov,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24239",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:01 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Oct 2015",
}
@Article{Otsuka:2015:AAB,
author = "Takao Otsuka and Noriaki Okimoto and Makoto Taiji",
title = "Assessment and acceleration of binding energy
calculations for protein-ligand complexes by the
fragment molecular orbital method",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "30",
pages = "2209--2218",
day = "15",
month = nov,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24055",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:01 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Sep 2015",
}
@Article{Koput:2015:ISC,
author = "Jacek Koput",
title = "Ab Initio spectroscopic characterization of borane,
{BH}, in its {X $^1 \Sigma^+$} electronic state",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "30",
pages = "2219--2227",
day = "15",
month = nov,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24200",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:01 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Oct 2015",
}
@Article{Gong:2015:TVH,
author = "Wenjing Gong and Ruibo Wu and Yingkai Zhang",
title = "Thiol versus hydroxamate as zinc binding group in
{HDAC} inhibition: An Ab initio {QM\slash MM} molecular
dynamics study",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "30",
pages = "2228--2235",
day = "15",
month = nov,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24203",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:01 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Oct 2015",
}
@Article{Neumann:2015:MMA,
author = "Tobias Neumann and Denis Danilov and Wolfgang Wenzel",
title = "Multiparticle moves in acceptance rate optimized
{Monte Carlo}",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "30",
pages = "2236--2245",
day = "15",
month = nov,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24205",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:01 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Oct 2015",
}
@Article{Cammi:2015:NEP,
author = "Roberto Cammi",
title = "A new extension of the polarizable continuum model:
Toward a quantum chemical description of chemical
reactions at extreme high pressure",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "30",
pages = "2246--2259",
day = "15",
month = nov,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24206",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:01 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Oct 2015",
}
@Article{Modesto-Costa:2015:WSE,
author = "Lucas Modesto-Costa and Elmar Uhl and Itamar Borges
Jr",
title = "Water solvent effects using continuum and discrete
models: the nitromethane molecule, {CH$_3$ NO$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "30",
pages = "2260--2269",
day = "15",
month = nov,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24208",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:01 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Oct 2015",
}
@Article{Anonymous:2015:ECG,
author = "Anonymous",
title = "Erratum to {Csonka, G. I., Nguyen, N. A., \&
Kolossv{\'a}ry, I. (1997). Simple tests for density
functional methods. Journal of Computational Chemistry,
18 (12), 1534--1545. (DOI: \url{c7rfjv})}",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "30",
pages = "2270--2270",
day = "15",
month = nov,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/c7rfjv",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 25 07:42:01 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Csonka:1997:STD}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Oct 2015",
xxDOI = "https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1534::AID-JCC10>3.0.CO%3B2-K",
xxtitle = "Erratum to {Csonka, G. I., Nguyen, N. A., \&
Kolossv{\'a}ry, I. (1997). Simple tests for density
functional methods. Journal of Computational Chemistry,
18 (12), 1534--1545. (DOI:
\url{10.1002/(SICI)1096-987X(199709)18:12<1534::AID-JCC10>3.0.CO;2-K})}",
}
@Article{Anonymous:2015:CIVcb,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 31",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "31",
pages = "i--ii",
day = "5",
month = dec,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24246",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Oct 2015",
}
@Article{Anonymous:2015:CIVcc,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 31",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "31",
pages = "iii--iv",
day = "5",
month = dec,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24247",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Oct 2015",
}
@Article{Anonymous:2015:CIVcd,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 31",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "31",
pages = "v--vi",
day = "5",
month = dec,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24251",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Oct 2015",
}
@Article{Carnimeo:2015:AGM,
author = "Ivan Carnimeo and Chiara Cappelli and Vincenzo
Barone",
title = "Analytical gradients for {MP2}, double hybrid
functionals, and {TD-DFT} with polarizable embedding
described by fluctuating charges",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "31",
pages = "2271--2290",
day = "5",
month = dec,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24195",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Sep 2015",
}
@Article{Bartolomei:2015:LES,
author = "M. Bartolomei and F. Pirani and J. M. C. Marques",
title = "Low-energy structures of benzene clusters with a novel
accurate potential surface",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "31",
pages = "2291--2301",
day = "5",
month = dec,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24201",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Sep 2015",
}
@Article{Fraenkel:2015:ISL,
author = "Dan Fraenkel",
title = "Ion strength limit of computed excess functions based
on the linearized {Poisson--Boltzmann} equation",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "31",
pages = "2302--2316",
day = "5",
month = dec,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24209",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See erratum \cite{Fraenkel:2016:ECI}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Oct 2015",
}
@Article{Fan:2015:DDS,
author = "Guo-Liang Fan and Xiao-Yan Zhang and Yan-Ling Liu and
Yi Nang and Hui Wang",
title = "{DSPMP}: Discriminating secretory proteins of malaria
parasite by hybridizing different descriptors of
{Chou}'s pseudo amino acid patterns",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "31",
pages = "2317--2327",
day = "5",
month = dec,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24210",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Oct 2015",
}
@Article{Varadwaj:2015:HTM,
author = "Pradeep R. Varadwaj and Arpita Varadwaj and Bih-Yaw
Jin",
title = "Hexahalogenated and their mixed benzene derivatives as
prototypes for the understanding of halogen$ \cdots $
halogen intramolecular interactions: {New} insights
from combined {DFT}, {QTAIM-}, and {RDG}-based {NCI}
analyses",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "31",
pages = "2328--2343",
day = "5",
month = dec,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24211",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Oct 2015",
}
@Article{Mori:2015:STB,
author = "Yoshiharu Mori and Hisashi Okumura",
title = "Simulated tempering based on global balance or
detailed balance conditions: {Suwa--Todo}, heat bath,
and {Metropolis} algorithms",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "31",
pages = "2344--2349",
day = "5",
month = dec,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24213",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Oct 2015",
}
@Article{Kumar:2015:SNU,
author = "Anmol Kumar and Sachin D. Yeole and Shridhar R. Gadre
and Rafael L{\'o}pez and Jaime F. Rico and Guillermo
Ram{\'\i}rez and Ignacio Ema and David Zorrilla",
title = "Software News and Updates: {DAMQT 2.1.0}: a new
version of the {DAMQT} package enabled with the
topographical analysis of electron density and
electrostatic potential in molecules",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "31",
pages = "2350--2359",
day = "5",
month = dec,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24212",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Oct 2015",
}
@Article{Anonymous:2015:CIVce,
author = "Anonymous",
title = "Cover Image, Volume 36, Issue 32",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "32",
pages = "i--ii",
day = "15",
month = dec,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24258",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Nov 2015",
}
@Article{Cardamone:2015:PCD,
author = "Salvatore Cardamone and Paul L. A. Popelier",
title = "Prediction of conformationally dependent atomic
multipole moments in carbohydrates",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "32",
pages = "2361--2373",
day = "15",
month = dec,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24215",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Nov 2015",
}
@Article{Li:2015:CCI,
author = "Yuanyuan Li and Li Wang and Xugeng Guo and Jinglai
Zhang",
title = "A {CASSCF\slash CASPT2} insight into excited-state
intramolecular proton transfer of four imidazole
derivatives",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "32",
pages = "2374--2380",
day = "15",
month = dec,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24216",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Oct 2015",
}
@Article{Petukh:2015:SIS,
author = "Marharyta Petukh and Min Zhang and Emil Alexov",
title = "Statistical investigation of surface bound ions and
further development of {BION} server to include {pH}
and salt dependence",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "32",
pages = "2381--2393",
day = "15",
month = dec,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24218",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Oct 2015",
}
@Article{Hellstrom:2015:TDE,
author = "Matti Hellstr{\"o}m and Daniel Sp{\aa}ngberg and
Kersti Hermansson",
title = "Treatment of delocalized electron transfer in periodic
and embedded cluster {DFT} calculations: the case of
{Cu} on {ZnO} (10$ \bar 1 $0)",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "32",
pages = "2394--2405",
day = "15",
month = dec,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24219",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Nov 2015",
}
@Article{Nozawa:2015:CAP,
author = "Takuma Nozawa and Kazuaki Z. Takahashi and Tetsu
Narumi and Kenji Yasuoka",
title = "Comparison of the accuracy of periodic reaction field
methods in molecular dynamics simulations of a model
liquid crystal system",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "32",
pages = "2406--2411",
day = "15",
month = dec,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24222",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Nov 2015",
}
@Article{Yourdkhani:2015:IBT,
author = "Sirous Yourdkhani and Tatiana Korona and Nasser L.
Hadipour",
title = "Interplay between tetrel and triel bonds in
{RC$_6$H$_4$CN$ \cdot $MF$_3$ CN$ \cdot $BX$_3$}
complexes: a combined symmetry-adapted perturbation
theory, {M{\o}ller--Plesset}, and quantum theory of
atoms-in-molecules study",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "32",
pages = "2412--2428",
day = "15",
month = dec,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24226",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Oct 2015",
}
@Article{Sanchez-Flores:2015:EPA,
author = "Eric Iv{\'a}n S{\'a}nchez-Flores and Rodrigo
Ch{\'a}vez-Calvillo and Todd A. Keith and Gabriel
Cuevas and Tom{\'a}s Rocha-Rinza and Fernando
Cort{\'e}s-Guzm{\'a}n",
title = "Erratum: {Properties of atoms in electronically
excited molecules within the formalism of TDDFT [J.
Comput Chem. 2014, {\bf 35}, 820--828]}",
journal = j-J-COMPUT-CHEM,
volume = "36",
number = "32",
pages = "2429--2429",
day = "15",
month = dec,
year = "2015",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24224",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Sanchez-Flores:2014:PAE}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Oct 2015",
}
@Article{Anonymous:2016:CIVa,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 1",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "i--i",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24261",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Nov 2015",
}
@Article{Anonymous:2016:CIVb,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 1",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "ii--ii",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24262",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Nov 2015",
}
@Article{Anonymous:2016:CIVc,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 1",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "iii--iii",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24263",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Nov 2015",
}
@Article{Anonymous:2016:IICa,
author = "Anonymous",
title = "Issue Information --- Coming Soon, Volume 37, Issue
1",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "1--1",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24121",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Nov 2015",
}
@Article{Anonymous:2016:IICb,
author = "Anonymous",
title = "Issue Information --- Copyright, Volume 37, Issue 1",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "2--2",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24124",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Nov 2015",
}
@Article{Anonymous:2016:IIEa,
author = "Anonymous",
title = "Issue Information -- {Editorial Board}, Volume 37,
Issue 1",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "3--3",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24123",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Nov 2015",
}
@Article{Anonymous:2016:IITa,
author = "Anonymous",
title = "Issue Information --- Table of Contents Volume 37,
Issue 1",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "4--8",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24122",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Nov 2015",
}
@Article{Anonymous:2016:EPR,
author = "Anonymous",
title = "Editorial: {Paul Von Ragu{\'e} Schleyer}
(1930--2014)",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "9--9",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24240",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Oct 2015",
}
@Article{Wirz:2016:SFG,
author = "Lukas N. Wirz and Ralf Tonner and Andreas Hermann and
Rebecca Sure and Peter Schwerdtfeger",
title = "From small fullerenes to the graphene limit: a
harmonic force-field method for fullerenes and a
comparison to density functional calculations for
{Goldberg--Coxeter} fullerenes up to {C$_{980}$}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "10--17",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23894",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Mar 2015",
}
@Article{Achazi:2016:TEI,
author = "Andreas J. Achazi and Larissa K. S. von Krbek and
Christoph A. Schalley and Beate Paulus",
title = "Theoretical and experimental investigation of
crown\slash ammonium complexes in solution",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "18--24",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23914",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Apr 2015",
}
@Article{Cormanich:2016:IIC,
author = "Rodrigo A. Cormanich and Roberto Rittner and David
O'Hagan and Michael B{\"u}hl",
title = "Inter- and intramolecular {CF$ \cdots $C\doublebond O}
interactions on aliphatic and cyclohexane carbonyl
derivatives",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "25--33",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23918",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2015",
}
@Article{Wang:2016:ODN,
author = "Changwei Wang and Liangyu Guan and David Danovich and
Sason Shaik and Yirong Mo",
title = "The origins of the directionality of noncovalent
intermolecular interactions",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "34--45",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23946",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 May 2015",
}
@Article{Zhou:2016:NIC,
author = "Yunfei Zhou and Xiaoguang Bao and Weston Thatcher
Borden",
title = "Nucleus-independent chemical shift analysis of the
electronic states of the {(CO)$_4$}, {(CS)$_4$}, and
{(CSe)$_4$} molecules",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "46--48",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23962",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jun 2015",
}
@Article{Karton:2016:HFP,
author = "Amir Karton and Peter R. Schreiner and Jan M. L.
Martin",
title = "Heats of formation of platonic hydrocarbon cages by
means of high-level thermochemical procedures",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "49--58",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23963",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jun 2015",
}
@Article{Anand:2016:HBA,
author = "Megha Anand and Israel Fern{\'a}ndez and Henry F.
{Schaefer III} and Judy I-Chia Wu",
title = "Hydrogen bond--aromaticity cooperativity in
self-assembling $4$-pyridone chains",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "59--63",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23976",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jun 2015",
}
@Article{Lupan:2016:MEI,
author = "Alexandru Lupan and R. Bruce King",
title = "Molybdatricarbaboranes as examples of isocloso
metallaborane deltahedra with three carbon vertices",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "64--69",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23995",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jul 2015",
}
@Article{Olah:2016:IGC,
author = "George A. Olah and G. K. Surya Prakash and Golam
Rasul",
title = "Ab initio \slash {GIAO-CCSD(T)$^{13}$} {C} {NMR} study
of the rearrangement and dynamic aspects of rapidly
equilibrating tertiary carbocations, {C$_6$H$_{13}^+$}
and {C$_7$H$_{15}^+$}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "70--77",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24019",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Jul 2015",
}
@Article{Carbo-Dorca:2016:AQM,
author = "Ramon Carb{\'o}-Dorca",
title = "Aromaticity, quantum multimolecular polyhedra, and
quantum {QSPR} fundamental equation",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "78--82",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24021",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Aug 2015",
}
@Article{Petraglia:2016:BSS,
author = "Riccardo Petraglia and Adrien Nicola{\"\i} and Matthew
D. Wodrich and Michele Ceriotti and Clemence
Corminboeuf",
title = "Beyond static structures: Putting forth {REMD} as a
tool to solve problems in computational organic
chemistry",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "83--92",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24025",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Jul 2015",
}
@Article{Kaupp:2016:ETP,
author = "Martin Kaupp and Simon G{\"u}ckel and Manuel Renz and
Sascha Klawohn and Kolja Theilacker and Matthias
Parthey and Christoph Lambert",
title = "Electron transfer pathways in mixed-valence
paracyclophane-bridged bis-triarylamine radical
cations",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "93--102",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24038",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Aug 2015",
}
@Article{Yu:2016:DAS,
author = "Xiaohu Yu and Artem R. Oganov and Ivan A. Popov and
Alexander I. Boldyrev",
title = "{d-AO} spherical aromaticity in {Ce$_6$O$_8$}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "103--109",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24049",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Aug 2015",
}
@Article{Edel:2016:IFP,
author = "Klara Edel and Reinhold F. Fink and Holger F.
Bettinger",
title = "Isomerization and fragmentation pathways of
1,2-azaborine",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "110--116",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24189",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Sep 2015",
}
@Article{Levandowski:2016:SHA,
author = "Brian J. Levandowski and Lufeng Zou and K. N. Houk",
title = "{Schleyer} hyperconjugative aromaticity and
{Diels--Alder} reactivity of $5$-substituted
cyclopentadienes",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "117--123",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24191",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Oct 2015",
}
@Article{Lii:2016:CMM,
author = "Jenn-Huei Lii and Norman L. Allinger and Ching-Han Hu
and Henry F. {Schaefer III}",
title = "Catenanes: a molecular mechanics analysis of the
{(C$_{13}$H$_{26}$)$_2$} Structure {13-13 D2}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "124--129",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24193",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Oct 2015",
}
@Article{Kraka:2016:REB,
author = "Elfi Kraka and Dani Setiawan and Dieter Cremer",
title = "Re-evaluation of the bond length--bond strength rule:
the stronger bond is not always the shorter bond",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "130--142",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24207",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Oct 2015",
}
@Article{Matta:2016:BMR,
author = "Ch{\'e}rif F. Matta and Seyed Abdolreza Sadjadi and
Dale A. Braden and Gernot Frenking",
title = "The barrier to the methyl rotation in Cis-$2$-butene
and its isomerization energy to Trans-$2$-butene,
revisited",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "1",
pages = "143--154",
day = "5",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24223",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:54 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Nov 2015",
}
@Article{Anonymous:2016:CIVd,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 2",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "i--i",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24269",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2015",
}
@Article{Anonymous:2016:CIVe,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 2",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "ii--ii",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24270",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2015",
}
@Article{Anonymous:2016:IICc,
author = "Anonymous",
title = "Issue Information --- Coming Soon, Volume 37, Issue
2",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "155--155",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24057",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2015",
}
@Article{Anonymous:2016:IICd,
author = "Anonymous",
title = "Issue Information --- Copyright, Volume 37, Issue 2",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "156--156",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24060",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2015",
}
@Article{Anonymous:2016:IIEb,
author = "Anonymous",
title = "Issue Information --- {Editorial Board}, Volume 37,
Issue 2",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "157--157",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24059",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2015",
}
@Article{Anonymous:2016:IITb,
author = "Anonymous",
title = "Issue Information --- Table of Contents, Volume 37,
Issue 2",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "158--161",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24058",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2015",
}
@Article{Mendoza-Cortes:2016:PCP,
author = "Jose L. Mendoza-Cortes and Qi An and William A.
{Goddard III} and Caichao Ye and Sergey Zybin",
title = "Prediction of the crystal packing of
di-tetrazine-tetroxide {(DTTO)} energetic material",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "163--167",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23893",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Mar 2015",
}
@Article{Jiao:2016:CCS,
author = "Haijun Jiao and Kathrin Junge and Elisabetta Alberico
and Matthias Beller",
title = "A comparative computationally study about the defined
{m(II)} pincer hydrogenation catalysts (m = FE, Ru,
Os)",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "168--176",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23944",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 May 2015",
}
@Article{Li:2016:RBB,
author = "Guoliang Li and Hui Wang and Qian-Shu Li and Yaoming
Xie and Henry F. {Schaefer III}",
title = "The Reaction between Bromine and the Water Dimer and
the Highly Exothermic Reverse Reaction",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "177--182",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23951",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2015",
}
@Article{Chan:2016:IPM,
author = "Bun Chan and Lars Goerigk and Leo Radom",
title = "On the inclusion of post-{MP2} contributions to
double-Hybrid density functionals",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "183--193",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23972",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Jul 2015",
}
@Article{Rehman:2016:SS,
author = "Habib U. Rehman and Nida A. McKee and Michael L.
McKee",
title = "{Saturn} Systems",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "194--209",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23979",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jun 2015",
}
@Article{Shernyukov:2016:NBB,
author = "Andrey V. Shernyukov and Alexander M. Genaev and
George E. Salnikov and Henry S. Rzepa and Vyacheslav G.
Shubin",
title = "Noncatalytic bromination of benzene: a combined
computational and experimental study",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "210--225",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23985",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jul 2015",
}
@Article{Pan:2016:SSN,
author = "Sudip Pan and Diego Moreno and Sreyan Ghosh and Pratim
K. Chattaraj and Gabriel Merino",
title = "Structure and stability of noble gas bound {EX$_3^+$}
compounds {(E = C, Ge, Sn, Pb; X = H, F, Cl, Br)}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "226--236",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23986",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Jul 2015",
}
@Article{Landis:2016:ERH,
author = "C. R. Landis and F. Weinhold",
title = "$ 18$-electron rule and the 3c/4e hyperbonding
saturation limit",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "237--241",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24001",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2015",
}
@Article{Ehara:2016:PCS,
author = "Masahiro Ehara and Ryoichi Fukuda and Thomas
Sommerfeld",
title = "Projected {CAP\slash SAC-CI} method with smooth
{Voronoi} potential for calculating resonance states",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "242--249",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24010",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jul 2015",
}
@Article{Wang:2016:BAS,
author = "Hongyan Wang and Hui Wang and R. Bruce King and Henry
F. {Schaefer III}",
title = "Bis(azulene) ``submarine'' metal dimer sandwich
compounds {(C$_{10}$H$_8$)$_2$ M$_2$ (M = Ti, V, Cr,
Mn, Fe, Co, Ni)}: Parallel and opposed orientations",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "250--260",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24013",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2015",
}
@Article{Zhao:2016:LPT,
author = "Xue-Feng Zhao and Haixia Li and Cai-Xia Yuan and
Yan-Qin Li and Yan-Bo Wu and Zhi-Xiang Wang",
title = "Linear, planar, and tubular molecular structures
constructed by double planar tetracoordinate carbon
{D$_{2h}$ C$_2$ (BeH)$_4$} species via hydrogen-bridged
{BeH$_2$Be} bonds",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "261--269",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24018",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jul 2015",
}
@Article{Joy:2016:CXZ,
author = "Jyothish Joy and Anex Jose and Eluvathingal D.
Jemmis",
title = "Continuum in the {X--Z---Y} weak bonds: {Z} = main
group elements",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "270--279",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24036",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2015",
}
@Article{Heggen:2016:CUH,
author = "Berit Heggen and Mahendra Patil and Walter Thiel",
title = "Cyclization of an $ \alpha $, $ \beta $-Unsaturated
hydrazone catalyzed by a {BINOL}-phosphoric acid:
Pericyclic or not?",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "280--285",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24044",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Sep 2015",
}
@Article{Sengupta:2016:BBA,
author = "Arkajyoti Sengupta and Raghunath O. Ramabhadran and
Krishnan Raghavachari",
title = "Breaking a bottleneck: Accurate extrapolation to
``gold standard'' {CCSD(T)} energies for large open
shell organic radicals at reduced computational cost",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "286--295",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24050",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2015",
}
@Article{Zhao:2016:CDO,
author = "Xue-Feng Zhao and Cai-Xia Yuan and Xiang Wang and
Jia-Jia Li and Yan-Bo Wu and Xiaotai Wang",
title = "Computational design of organometallic oligomers
featuring 1,3-metal-carbon bonding and planar
tetracoordinate carbon atoms",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "296--303",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24185",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Sep 2015",
}
@Article{Mulder:2016:SEO,
author = "Joshua R. Mulder and C{\'e}lia Fonseca Guerra and J.
Chris Slootweg and Koop Lammertsma and F. Matthias
Bickelhaupt",
title = "Substituent effects on the optical properties of
naphthalenediimides: a frontier orbital analysis across
the periodic table",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "2",
pages = "304--313",
day = "15",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24197",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Oct 2015",
}
@Article{Anonymous:2016:CIVf,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 3",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "3",
pages = "i--i",
day = "30",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24278",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Dec 2015",
}
@Article{Anonymous:2016:CIVg,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 3",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "3",
pages = "ii--ii",
day = "30",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24279",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Dec 2015",
}
@Article{Anonymous:2016:IICe,
author = "Anonymous",
title = "Issue Information --- Coming Soon, Volume 37, Issue
3",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "3",
pages = "315--315",
day = "30",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24125",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Dec 2015",
}
@Article{Anonymous:2016:IICf,
author = "Anonymous",
title = "Issue Information --- Copyright, Volume 37, Issue 3",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "3",
pages = "316--316",
day = "30",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24128",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Dec 2015",
}
@Article{Anonymous:2016:IIEc,
author = "Anonymous",
title = "Issue Information --- {Editorial Board}, Volume 37,
Issue 3",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "3",
pages = "317--317",
day = "30",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24127",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Dec 2015",
}
@Article{Anonymous:2016:IITc,
author = "Anonymous",
title = "Issue Information --- Table of Contents, Volume 37,
Issue 3",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "3",
pages = "318--319",
day = "30",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24126",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Dec 2015",
}
@Article{Jin:2016:SCF,
author = "Yingdi Jin and Neil Qiang Su and Xin Xu and Hao Hu",
title = "Self-consistent field for fragmented quantum
mechanical model of large molecular systems",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "3",
pages = "321--326",
day = "30",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24252",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2015",
}
@Article{Arifin:2016:GTH,
author = "Arifin and Maneeporn Puripat and Daisuke Yokogawa and
Vudhichai Parasuk and Stephan Irle",
title = "Glucose transformation to $5$-hydroxymethylfurfural in
acidic ionic liquid: a quantum mechanical study",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "3",
pages = "327--335",
day = "30",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24214",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Oct 2015",
}
@Article{Rao:2016:DNC,
author = "Li Rao and Bo Chi and Yanliang Ren and Yongjian Li and
Xin Xu and Jian Wan",
title = "{DOX}: a new computational protocol for accurate
prediction of the protein--ligand binding structures",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "3",
pages = "336--344",
day = "30",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24217",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Oct 2015",
}
@Article{Yildiz:2016:AEK,
author = "Dilan Yildiz and U{\u{g}}ur Bozkaya",
title = "Assessment of the extended {Koopmans}' theorem for the
chemical reactivity: Accurate computations of chemical
potentials, chemical hardnesses, and electrophilicity
indices",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "3",
pages = "345--353",
day = "30",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24225",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Oct 2015",
}
@Article{Plazinski:2016:RGF,
author = "Wojciech Plazinski and Alice Lonardi and Philippe H.
H{\"u}nenberger",
title = "Revision of the {GROMOS 56A6$_{CARBO}$} force field:
Improving the description of ring-conformational
equilibria in hexopyranose-based carbohydrates chains",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "3",
pages = "354--365",
day = "30",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24229",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Nov 2015",
}
@Article{Hussain:2016:BAC,
author = "M. Althaf Hussain and Dolly Vijay and G. Narahari
Sastry",
title = "Buckybowls as adsorbents for {CO$_2$}, {CH$_4$}, and
{C$_2$H$_2$}: Binding and structural insights from
computational study",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "3",
pages = "366--377",
day = "30",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24242",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Oct 2015",
}
@Article{Yang:2016:SNUa,
author = "Sheng-Chun Yang and Yong-Lei Wang and Gui-Sheng Jiao
and Hu-Jun Qian and Zhong-Yuan Lu",
title = "Software News and Updates: Accelerating electrostatic
interaction calculations with graphical processing
units based on new developments of {Ewald} method using
non-uniform {Fast Fourier Transform}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "3",
pages = "378--387",
day = "30",
month = jan,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24250",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:55 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Nov 2015",
}
@Article{Anonymous:2016:CIVh,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 4",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "4",
pages = "i--i",
day = "5",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24291",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2016",
}
@Article{Anonymous:2016:CIVi,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 4",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "4",
pages = "ii--ii",
day = "5",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24292",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2016",
}
@Article{Anonymous:2016:IICg,
author = "Anonymous",
title = "Issue Information --- Coming Soon, Volume 37, Issue
4",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "4",
pages = "389--389",
day = "5",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24061",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2016",
}
@Article{Anonymous:2016:IICh,
author = "Anonymous",
title = "Issue Information --- Copyright, Volume 37, Issue 4",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "4",
pages = "390--390",
day = "5",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24064",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2016",
}
@Article{Anonymous:2016:IIEd,
author = "Anonymous",
title = "Issue Information --- {Editorial Board}, Volume 37,
Issue 4",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "4",
pages = "391--391",
day = "5",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24063",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2016",
}
@Article{Anonymous:2016:IITd,
author = "Anonymous",
title = "Issue Information --- Table of Contents, Volume 37,
Issue 4",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "4",
pages = "392--393",
day = "5",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24062",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2016",
}
@Article{Jankowska:2016:SOZ,
author = "Marzena Jankowska and Teobald Kupka and Leszek
Stobi{\'n}ski and Rasmus Faber and Evanildo G. {Lacerda
Jr.} and Stephan P. A. Sauer",
title = "Spin-orbit {ZORA} and four-component {Dirac--Coulomb}
estimation of relativistic corrections to isotropic
nuclear shieldings and chemical shifts of noble gas
dimers",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "4",
pages = "395--403",
day = "5",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24228",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Oct 2015",
}
@Article{Druart:2016:PLB,
author = "Karen Druart and Zoltan Palmai and Eyaz Omarjee and
Thomas Simonson",
title = "Protein:Ligand binding free energies: a stringent test
for computational protein design",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "4",
pages = "404--415",
day = "5",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24230",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Oct 2015",
}
@Article{Lakkaraju:2016:DIA,
author = "Sirish Kaushik Lakkaraju and Justin A. Lemkul and Jing
Huang and Alexander D. {MacKerell Jr.}",
title = "{DIRECT--ID}: an automated method to identify and
quantify conformational variations --- application to $
\beta_2$-adrenergic {GPCR}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "4",
pages = "416--425",
day = "5",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24231",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Nov 2015",
}
@Article{Cheung:2016:PFR,
author = "Ngaam J. Cheung and Xue-Ming Ding and Hong-Bin Shen",
title = "Protein folds recognized by an intelligent predictor
based-on evolutionary and structural information",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "4",
pages = "426--436",
day = "5",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24232",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Oct 2015",
}
@Article{Zoete:2016:ACD,
author = "Vincent Zoete and Thierry Schuepbach and Christophe
Bovigny and Prasad Chaskar and Antoine Daina and Ute F.
R{\"o}hrig and Olivier Michielin",
title = "Attracting cavities for docking. {Replacing} the rough
energy landscape of the protein by a smooth attracting
landscape",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "4",
pages = "437--447",
day = "5",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24249",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Nov 2015",
}
@Article{Keceli:2016:SIP,
author = "Murat Ke{\c{c}}eli and Hong Zhang and Peter Zapol and
David A. Dixon and Albert F. Wagner",
title = "Shift-and-invert parallel spectral transformation
eigensolver: Massively parallel performance for
density-functional based tight-binding",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "4",
pages = "448--459",
day = "5",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24254",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2015",
}
@Article{Anonymous:2016:CIVj,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 5",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "5",
pages = "i--i",
day = "15",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24321",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jan 2016",
}
@Article{Anonymous:2016:CIVk,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 5",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "5",
pages = "ii--ii",
day = "15",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24322",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jan 2016",
}
@Article{Anonymous:2016:IICi,
author = "Anonymous",
title = "Issue Information --- Coming Soon, Volume 37, Issue
5",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "5",
pages = "461--461",
day = "15",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24129",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jan 2016",
}
@Article{Anonymous:2016:IICj,
author = "Anonymous",
title = "Issue Information --- Copyright, Volume 37, Issue 5",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "5",
pages = "462--462",
day = "15",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24132",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jan 2016",
}
@Article{Anonymous:2016:IIEe,
author = "Anonymous",
title = "Issue Information -- {Editorial Board}, Volume 37,
Issue 5",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "5",
pages = "463--463",
day = "15",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24131",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jan 2016",
}
@Article{Anonymous:2016:IITe,
author = "Anonymous",
title = "Issue Information --- Table of Contents, Volume 37,
Issue 5",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "5",
pages = "464--465",
day = "15",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24130",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jan 2016",
}
@Article{Stachiewicz:2016:DDD,
author = "Anna Stachiewicz and Andrzej Molski",
title = "Diffusive dynamics of {DNA} unzipping in a nanopore",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "5",
pages = "467--476",
day = "15",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24236",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Oct 2015",
}
@Article{Pinjari:2016:CSR,
author = "Rahul V. Pinjari and Micka{\"e}l G. Delcey and Meiyuan
Guo and Michael Odelius and Marcus Lundberg",
title = "Cost and sensitivity of restricted active-space
calculations of metal {L}-edge {X}-ray absorption
spectra",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "5",
pages = "477--486",
day = "15",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24237",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Oct 2015",
}
@Article{Harabuchi:2016:NST,
author = "Yu Harabuchi and Yuriko Ono and Satoshi Maeda and
Tetsuya Taketsugu and Kristopher Keipert and Mark S.
Gordon",
title = "Nontotally symmetric trifurcation of an {S$_N$2}
reaction pathway",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "5",
pages = "487--493",
day = "15",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24241",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Oct 2015",
}
@Article{Narth:2016:SIS,
author = "Christophe Narth and Louis Lagard{\`e}re and
{\'E}tienne Polack and Nohad Gresh and Qiantao Wang and
David R. Bell and Joshua A. Rackers and Jay W. Ponder
and Pengyu Y. Ren and Jean-Philip Piquemal",
title = "Scalable improvement of {SPME} multipolar
electrostatics in anisotropic polarizable molecular
mechanics using a general short-range penetration
correction up to quadrupoles",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "5",
pages = "494--506",
day = "15",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24257",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jan 2016",
}
@Article{Aquilante:2016:SNU,
author = "Francesco Aquilante and Jochen Autschbach and Rebecca
K. Carlson and Liviu F. Chibotaru and Micka{\"e}l G.
Delcey and Luca {De Vico} and Ignacio Fdez. Galv{\'a}n
and Nicolas Ferr{\'e} and Luis Manuel Frutos and Laura
Gagliardi and Marco Garavelli and Angelo Giussani and
Chad E. Hoyer and Giovanni Li Manni and Hans Lischka
and Dongxia Ma and Per {\AA}ke Malmqvist and Thomas
M{\"u}ller and Artur Nenov and Massimo Olivucci and
Thomas Bondo Pedersen and Daoling Peng and Felix
Plasser and Ben Pritchard and Markus Reiher and Ivan
Rivalta and Igor Schapiro and Javier Segarra-Mart{\'\i}
and Michael Stenrup and Donald G. Truhlar and Liviu
Ungur and Alessio Valentini and Steven Vancoillie and
Valera Veryazov and Victor P. Vysotskiy and Oliver
Weingart and Felipe Zapata and Roland Lindh",
title = "Software News and Updates: {Molcas 8}: New
capabilities for multiconfigurational quantum chemical
calculations across the periodic table",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "5",
pages = "506--541",
day = "15",
month = feb,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24221",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 8 11:29:56 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Nov 2015",
}
@Article{Anonymous:2016:CIVl,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 6",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "6",
pages = "i--i",
day = "5",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24329",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Feb 2016",
}
@Article{Anonymous:2016:IICk,
author = "Anonymous",
title = "Issue Information --- Coming Soon: Volume 37, Issue
6",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "6",
pages = "543--543",
day = "5",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24065",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Feb 2016",
}
@Article{Anonymous:2016:IICl,
author = "Anonymous",
title = "Issue Information --- Copyright: Volume 37, Issue 6",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "6",
pages = "544--544",
day = "5",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24068",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Feb 2016",
}
@Article{Anonymous:2016:IIEf,
author = "Anonymous",
title = "Issue Information --- {Editorial Board}: Volume 37,
Issue 6",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "6",
pages = "545--545",
day = "5",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24067",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Feb 2016",
}
@Article{Anonymous:2016:IITf,
author = "Anonymous",
title = "Issue Information --- Table of Contents: Volume 37,
Issue 6",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "6",
pages = "546--548",
day = "5",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24066",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Feb 2016",
}
@Article{Yang:2016:EAS,
author = "Wei Yang",
title = "Editorial: Advanced Sampling for Molecular Simulation
is Coming of Age",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "6",
pages = "549--549",
day = "5",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24299",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Feb 2016",
}
@Article{Lee:2016:MES,
author = "Kuo Hao Lee and Jianhan Chen",
title = "Multiscale enhanced sampling of intrinsically
disordered protein conformations",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "6",
pages = "550--557",
day = "5",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23957",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jun 2015",
}
@Article{Bowman:2016:AMN,
author = "Gregory R. Bowman",
title = "Accurately modeling nanosecond protein dynamics
requires at least microseconds of simulation",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "6",
pages = "558--566",
day = "5",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23973",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jun 2015",
}
@Article{Lv:2016:CEH,
author = "Chao Lv and Erick W. Aitchison and Dongsheng Wu and
Lianqing Zheng and Xiaolin Cheng and Wei Yang",
title = "Comparative exploration of hydrogen sulfide and water
transmembrane free energy surfaces via orthogonal space
tempering free energy sampling",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "6",
pages = "567--574",
day = "5",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23982",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Jun 2015",
}
@Article{Branduardi:2016:ARD,
author = "Davide Branduardi and Fabrizio Marinelli and Jos{\'e}
D. Faraldo-G{\'o}mez",
title = "Atomic-resolution dissection of the energetics and
mechanism of isomerization of hydrated {ATP-Mg$^{2+}$}
through the {SOMA} string method",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "6",
pages = "575--586",
day = "5",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23991",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jul 2015",
}
@Article{Dickson:2016:CFB,
author = "Alex Dickson and Logan S. Ahlstrom and Charles L.
{Brooks III}",
title = "Coupled folding and binding with {2D Window-Exchange
Umbrella Sampling}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "6",
pages = "587--594",
day = "5",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24004",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Aug 2015",
}
@Article{Wu:2016:SGL,
author = "Xiongwu Wu and Bernard R. Brooks and Eric
Vanden-Eijnden",
title = "Self-guided {Langevin} dynamics via generalized
{Langevin} equation",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "6",
pages = "595--601",
day = "5",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24015",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jul 2015",
}
@Article{Bello-Rivas:2016:STK,
author = "Juan M. Bello-Rivas and Ron Elber",
title = "Simulations of thermodynamics and kinetics on rough
energy landscapes with milestoning",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "6",
pages = "602--613",
day = "5",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24039",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Aug 2015",
}
@Article{Peng:2016:FES,
author = "Xiangda Peng and Yuebin Zhang and Huiying Chu and
Guohui Li",
title = "Free energy simulations with the {AMOEBA} polarizable
force field and metadynamics on {GPU} platform",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "6",
pages = "614--622",
day = "5",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24227",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Oct 2015",
}
@Article{Galvelis:2016:FAW,
author = "Raimondas Galvelis and Yuji Sugita",
title = "The Following Articles were Published in Past Issues
of the {{\booktitle{Journal of Computational
Chemistry}}}: Replica State Exchange Metadynamics for
Improving the Convergence of Free Energy Estimates",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "6",
pages = "",
day = "5",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24338",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Feb 2016",
}
@Article{Miao:2016:FAW,
author = "Yinglong Miao and Ferran Feixas and Changsun Eun and
J. Andrew McCammon",
title = "The Following Articles were Published in Past Issues
of the {{\booktitle{Journal of Computational
Chemistry}}}: Accelerated Molecular Dynamics
Simulations of Protein Folding",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "6",
pages = "",
day = "5",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24337",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Feb 2016",
}
@Article{Xia:2016:FAW,
author = "Junchao Xia and William F. Flynn and Emilio Gallicchio
and Bin W. Zhang and Peng He and Zhiqiang Tan and
Ronald M. Levy",
title = "The Following Articles were Published in Past Issues
of the {{\booktitle{Journal of Computational
Chemistry}}}: Large-Scale Asynchronous and Distributed
Multidimensional Replica Exchange Molecular Simulations
and Efficiency Analysis",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "6",
pages = "",
day = "5",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24336",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Feb 2016",
}
@Article{Anonymous:2016:CIVm,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 7",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "7",
pages = "i--i",
day = "15",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24330",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2016",
}
@Article{Anonymous:2016:CIVn,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 7",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "7",
pages = "ii--ii",
day = "15",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24331",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2016",
}
@Article{Anonymous:2016:CIVo,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 7",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "7",
pages = "iii--iii",
day = "15",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24332",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2016",
}
@Article{Anonymous:2016:IICm,
author = "Anonymous",
title = "Issue Information --- Coming Soon: Volume 37, Issue
7",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "7",
pages = "623--623",
day = "15",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24133",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2016",
}
@Article{Anonymous:2016:IICn,
author = "Anonymous",
title = "Issue Information --- Copyright: Volume 37, Issue 7",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "7",
pages = "624--624",
day = "15",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24136",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2016",
}
@Article{Anonymous:2016:IIEg,
author = "Anonymous",
title = "Issue Information --- {Editorial Board}: Volume 37,
Issue 7",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "7",
pages = "625--625",
day = "15",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24135",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2016",
}
@Article{Anonymous:2016:IITg,
author = "Anonymous",
title = "Issue Information --- Table of Contents: Volume 37,
Issue 7",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "7",
pages = "626--627",
day = "15",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24134",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2016",
}
@Article{Cumberworth:2016:FES,
author = "Alexander Cumberworth and Jennifer M. Bui and J{\"o}rg
Gsponer",
title = "Free energies of solvation in the context of protein
folding: {Implications} for implicit and explicit
solvent models",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "7",
pages = "629--640",
day = "15",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24235",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Nov 2015",
}
@Article{Bandura:2016:AZF,
author = "Andrei V. Bandura and Vitaly V. Porsev and Robert A.
Evarestov",
title = "Application of zone-folding approach to the
first-principles estimation of thermodynamic properties
of carbon and {ZrS$_2$}-based nanotubes",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "7",
pages = "641--652",
day = "15",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24243",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Oct 2015",
}
@Article{Jin:2016:HAT,
author = "Zhao Jin and Chunwei Yang and Fenglei Cao and Feng Li
and Zhifeng Jing and Long Chen and Zhe Shen and Liang
Xin and Sijia Tong and Huai Sun",
title = "Hierarchical atom type definitions and extensible
all-atom force fields",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "7",
pages = "653--664",
day = "15",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24244",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Nov 2015",
}
@Article{Scherrer:2016:MEL,
author = "Arne Scherrer and Daniel Sebastiani",
title = "Moment expansion of the linear density-density
response function",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "7",
pages = "665--674",
day = "15",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24248",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Nov 2015",
}
@Article{Rodrigues:2016:UPU,
author = "Gessenildo Pereira Rodrigues and Elizete Ventura and
Silmar Andrade do Monte and Mario Barbatti",
title = "{UV}-photoexcitation and ultrafast dynamics of
{HCFC-132b (CF$_2$ ClCH$_2$ Cl)}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "7",
pages = "675--683",
day = "15",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24260",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Nov 2015",
}
@Article{Sun:2016:TSE,
author = "Haitao Sun and Shian Zhang and Cheng Zhong and
Zhenrong Sun",
title = "Theoretical study of excited states of {DNA} base
dimers and tetramers using optimally tuned
range-separated density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "7",
pages = "684--693",
day = "15",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24266",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Dec 2015",
}
@Article{Anonymous:2016:CIVp,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 8",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "8",
pages = "i--i",
day = "30",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24333",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2016",
}
@Article{Anonymous:2016:CIVq,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 8",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "8",
pages = "ii--ii",
day = "30",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24334",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2016",
}
@Article{Anonymous:2016:CIVr,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 8",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "8",
pages = "iii--iii",
day = "30",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24335",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2016",
}
@Article{Anonymous:2016:IICo,
author = "Anonymous",
title = "Issue Information --- Coming Soon: Volume 37, Issue
8",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "8",
pages = "695--695",
day = "30",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24069",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2016",
}
@Article{Anonymous:2016:IICp,
author = "Anonymous",
title = "Issue Information --- Copyright: Volume 37, Issue 8",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "8",
pages = "696--696",
day = "30",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24072",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2016",
}
@Article{Anonymous:2016:IIEh,
author = "Anonymous",
title = "Issue Information --- {Editorial Board}: Volume 37,
Issue 8",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "8",
pages = "697--697",
day = "30",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24071",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2016",
}
@Article{Anonymous:2016:IITh,
author = "Anonymous",
title = "Issue Information --- Table of Contents: Volume 37,
Issue 8",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "8",
pages = "698--699",
day = "30",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24070",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2016",
}
@Article{deSouza:2016:RCS,
author = "Miguel A. F. de Souza and Elizete Ventura and Silmar
A. do Monte and Jos{\'e} M. Riveros and Ricardo L.
Longo",
title = "Revisiting the concept of the (a)synchronicity of
{Diels--Alder} reactions based on the dynamics of
quasiclassical trajectories",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "8",
pages = "701--711",
day = "30",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24245",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2015",
}
@Article{Oshima:2016:HEH,
author = "Hiraku Oshima and Masahiro Kinoshita",
title = "A highly efficient hybrid method for calculating the
hydration free energy of a protein",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "8",
pages = "712--723",
day = "30",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24253",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2015",
}
@Article{Harada:2016:SWO,
author = "Ryuhei Harada and Tomotake Nakamura and Yasuteru
Shigeta",
title = "Sparsity-weighted outlier {FLOODing (OFLOOD)} method:
Efficient rare event sampling method using sparsity of
distribution",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "8",
pages = "724--738",
day = "30",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24255",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Nov 2015",
}
@Article{Roth:2016:HRE,
author = "Christine-Andrea Roth and Tom Dreyfus and Charles H.
Robert and Fr{\'e}d{\'e}ric Cazals",
title = "Hybridizing rapidly exploring random trees and basin
hopping yields an improved exploration of energy
landscapes",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "8",
pages = "739--752",
day = "30",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24256",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Dec 2015",
}
@Article{Gagnon:2016:FCD,
author = "Jessica K. Gagnon and Sean M. Law and Charles L.
{Brooks III}",
title = "Flexible {CDOCKER}: Development and application of a
pseudo-explicit structure-based docking method within
{CHARMM}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "8",
pages = "753--762",
day = "30",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24259",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2015",
}
@Article{Hogan:2016:CBH,
author = "Simon W. L. Hogan and Tanja van Mourik",
title = "Competition between hydrogen and halogen bonding in
halogenated 1-methyluracil:water systems",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "8",
pages = "763--770",
day = "30",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24264",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See corrigendum \cite{Hogan:2017:ECC}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2016",
}
@Article{Racine:2016:RWF,
author = "Julien Racine and Denis Hagebaum-Reignier and Yannick
Carissan and St{\'e}phane Humbel",
title = "Recasting wave functions into valence bond structures:
a simple projection method to describe excited states",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "8",
pages = "771--779",
day = "30",
month = mar,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24267",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:42 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Jan 2016",
}
@Article{Anonymous:2016:CIVs,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 9",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "9",
pages = "i--i",
day = "5",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24339",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:43 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2016",
}
@Article{Anonymous:2016:CIVt,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 9",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "9",
pages = "ii--ii",
day = "5",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24340",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:43 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2016",
}
@Article{Anonymous:2016:CIVu,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 9",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "9",
pages = "iii--iii",
day = "5",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24341",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:43 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2016",
}
@Article{Anonymous:2016:IICq,
author = "Anonymous",
title = "Issue Information --- Coming Soon: Volume 37, Issue
9",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "9",
pages = "781--781",
day = "5",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24137",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:43 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2016",
}
@Article{Anonymous:2016:IICr,
author = "Anonymous",
title = "Issue Information --- Copyright: Volume 37, Issue 9",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "9",
pages = "782--782",
day = "5",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24140",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:43 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2016",
}
@Article{Anonymous:2016:IIEi,
author = "Anonymous",
title = "Issue Information --- {Editorial Board}: Volume 37,
Issue 9",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "9",
pages = "783--783",
day = "5",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24139",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:43 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2016",
}
@Article{Anonymous:2016:IITi,
author = "Anonymous",
title = "Issue Information --- Table of Contents: Volume 37,
Issue 9",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "9",
pages = "784--785",
day = "5",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24138",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:43 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2016",
}
@Article{Lousada:2016:SCO,
author = "Cl{\'a}udio M. Lousada and Pavel A. Korzhavyi",
title = "Surface chemistry of oxygen on aluminum ---
Performance of the density functionals: {PBE}, {PBE0},
{M06}, and {M06-L}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "9",
pages = "787--794",
day = "5",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24233",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:43 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Oct 2015",
}
@Article{Li:2016:NAC,
author = "Min Li and John Z. H. Zhang and Fei Xia",
title = "A new algorithm for construction of coarse-grained
sites of large biomolecules",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "9",
pages = "795--804",
day = "5",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24265",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:43 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Dec 2015",
}
@Article{Vaucher:2016:RTF,
author = "Alain C. Vaucher and Moritz P. Haag and Markus
Reiher",
title = "Real-time feedback from iterative electronic structure
calculations",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "9",
pages = "805--812",
day = "5",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24268",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:43 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2015",
}
@Article{Chen:2016:HSC,
author = "Xi Chen and Fu-Quan Bai and Yongan Tang and Hong-Xing
Zhang",
title = "How the substituents in corannulene and sumanene
derivatives alter their molecular assemblings and
charge transport properties? --- {A} theoretical study
with a dimer model",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "9",
pages = "813--824",
day = "5",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24271",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:43 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Dec 2015",
}
@Article{Huang:2016:FSL,
author = "Bolong Huang",
title = "$ 4 f $ fine-structure levels as the dominant error in
the electronic structures of binary lanthanide oxides",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "9",
pages = "825--835",
day = "5",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24272",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:43 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Dec 2015",
}
@Article{Su:2016:ETI,
author = "Pin-Chih Su and Michael E. Johnson",
title = "Evaluating thermodynamic integration performance of
the new {Amber} molecular dynamics package and assess
potential halogen bonds of enoyl-{ACP} reductase
{(FabI)} benzimidazole inhibitors",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "9",
pages = "836--847",
day = "5",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24274",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:43 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Dec 2015",
}
@Article{Dziubinski:2016:TIM,
author = "Maciej Dziubi{\'n}ski and Bogdan Lesyng",
title = "Toward the identification of molecular cogs",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "9",
pages = "848--860",
day = "5",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24275",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:43 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Dec 2015",
}
@Article{Presti:2016:MEF,
author = "Davide Presti and Fr{\'e}d{\'e}ric Labat and Alfonso
Pedone and Michael J. Frisch and Hrant P. Hratchian and
Ilaria Ciofini and Maria Cristina Menziani and Carlo
Adamo",
title = "Modeling emission features of salicylidene aniline
molecular crystals: a {QM\slash QM'} approach",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "9",
pages = "861--870",
day = "5",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24282",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Mar 8 07:35:43 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jan 2016",
}
@Article{Anonymous:2016:CIVv,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 10",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "10",
pages = "i--i",
day = "15",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24351",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVw,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 10",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "10",
pages = "ii--ii",
day = "15",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24352",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IICs,
author = "Anonymous",
title = "Issue Information --- Coming Soon: Volume 37, Issue
10",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "10",
pages = "871--871",
day = "15",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24073",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IICt,
author = "Anonymous",
title = "Issue Information --- Copyright: Volume 37, Issue 10",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "10",
pages = "872--872",
day = "15",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24076",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIEj,
author = "Anonymous",
title = "Issue Information --- Editorial Board: Volume 37,
Issue 10",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "10",
pages = "873--873",
day = "15",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24075",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IITj,
author = "Anonymous",
title = "Issue Information --- Table of Contents: Volume 37,
Issue 10",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "10",
pages = "874--875",
day = "15",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24074",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Du:2016:HPC,
author = "Hongbo Du and Xianghong Qian",
title = "The hydration properties of carboxybetaine zwitterion
brushes",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "10",
pages = "877--885",
day = "15",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24234",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ohta:2016:PMB,
author = "Y. Ohta",
title = "Possible mechanism of {BN} fullerene formation from a
boron cluster: Density-functional tight-binding
molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "10",
pages = "886--895",
day = "15",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24287",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Xu:2016:ACF,
author = "You Xu and Kenno Vanommeslaeghe and Alexey Aleksandrov
and Alexander D. {MacKerell Jr.} and Lennart Nilsson",
title = "Additive {CHARMM} force field for naturally occurring
modified ribonucleotides",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "10",
pages = "896--912",
day = "15",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24307",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Osman:2016:RPS,
author = "Roman Osman and Mihaly Mezei and Stanislav Engel",
title = "The role of protein ``Stability patches'' in molecular
recognition: a case study of the human growth
hormone-receptor complex",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "10",
pages = "913--919",
day = "15",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24276",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Chong:2016:ISC,
author = "Leebyn Chong and Fikret Aydin and Meenakshi Dutt",
title = "Implicit solvent coarse-grained model of
polyamidoamine dendrimers: Role of generation and
{pH}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "10",
pages = "920--926",
day = "15",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24277",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Arthur:2016:PIG,
author = "Evan J. Arthur and Charles L. {Brooks III}",
title = "Parallelization and improvements of the generalized
born model with a simple switching function for modern
graphics processors",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "10",
pages = "927--939",
day = "15",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24280",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Galindo-Murillo:2016:MDM,
author = "Rodrigo Galindo-Murillo and Luis Enrique
Aguilar-Su{\'a}rez and Joaqu{\'\i}n Barroso-Flores",
title = "A mixed {DFT-MD} methodology for the {\em in silico\/}
development of drug releasing macrocycles. {Calix} and
thia-calix[{N}]arenes as carriers for {Bosutinib} and
{Sorafenib}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "10",
pages = "940--946",
day = "15",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24281",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Vela:2016:ZOH,
author = "Sergi Vela and Maria Fumanal and Jordi Ribas-Ari{\~n}o
and Vincent Robert",
title = "On the zeroth-order {Hamiltonian} for {CASPT2}
calculations of spin crossover compounds",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "10",
pages = "947--953",
day = "15",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24283",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVx,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 11",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "11",
pages = "i--i",
day = "30",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24364",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVy,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 11",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "11",
pages = "ii--ii",
day = "30",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24365",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVz,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 11",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "11",
pages = "iii--iii",
day = "30",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24353",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IICu,
author = "Anonymous",
title = "Issue Information --- Coming Soon: Volume 37, Issue
11",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "11",
pages = "955--955",
day = "30",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24141",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IICv,
author = "Anonymous",
title = "Issue Information --- Copyright: Volume 37, Issue 11",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "11",
pages = "956--956",
day = "30",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24144",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIEk,
author = "Anonymous",
title = "Issue Information --- Editorial Board: Volume 37,
Issue 11",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "11",
pages = "957--957",
day = "30",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24143",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IITk,
author = "Anonymous",
title = "Issue Information --- Table of Contents: Volume 37,
Issue 11",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "11",
pages = "958--959",
day = "30",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24142",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Mamonov:2016:FGB,
author = "Artem B. Mamonov and Mohammad Moghadasi and Hanieh
Mirzaei and Shahrooz Zarbafian and Laurie E. Grove and
Tanggis Bohnuud and Pirooz Vakili and Ioannis Ch.
Paschalidis and Sandor Vajda and Dima Kozakov",
title = "Focused grid-based resampling for protein docking and
mapping",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "11",
pages = "961--970",
day = "30",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24273",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Youn:2016:EEF,
author = "Il Seung Youn and Woo Jong Cho and Kwang S. Kim",
title = "Effects of an electric field on interaction of
aromatic systems",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "11",
pages = "971--975",
day = "30",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24284",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Yang:2016:EPC,
author = "Yuedong Yang and Yaoqi Zhou",
title = "Effective protein conformational sampling based on
predicted torsion angles",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "11",
pages = "976--980",
day = "30",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24285",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Prandi:2016:CCM,
author = "Ingrid G. Prandi and Lucas Viani and Oliviero
Andreussi and Benedetta Mennucci",
title = "Combining classical molecular dynamics and quantum
mechanical methods for the description of electronic
excitations: the case of carotenoids",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "11",
pages = "981--991",
day = "30",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24286",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Sharma:2016:SEC,
author = "Bhaskar Sharma and Y. Indra Neela and G. Narahari
Sastry",
title = "Structures and energetics of complexation of metal
ions with ammonia, water, and benzene: a computational
study",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "11",
pages = "992--1004",
day = "30",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24288",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Witte:2016:DFT,
author = "M. Witte and U. Gerstmann and A. Neuba and G. Henkel
and W. G. Schmidt",
title = "Density functional theory of the {Cu$_A$}-like
{Cu$_2$S$_2$} diamond core in
{Cu$_2$II(NGuaS)$_2$Cl$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "11",
pages = "1005--1018",
day = "30",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24289",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Kratz:2016:SNU,
author = "Eric G. Kratz and Alice R. Walker and Louis
Lagard{\`e}re and Filippo Lipparini and Jean-Philip
Piquemal and G. Andr{\'e}s Cisneros",
title = "Software News and Updates: {LICHEM}: a {QM\slash MM}
program for simulations with multipolar and polarizable
force fields",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "11",
pages = "1019--1029",
day = "30",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24295",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Maintz:2016:SNU,
author = "Stefan Maintz and Volker L. Deringer and Andrei L.
Tchougr{\'e}eff and Richard Dronskowski",
title = "Software News and Updates: {LOBSTER}: a tool to
extract chemical bonding from plane-wave based {DFT}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "11",
pages = "1030--1035",
day = "30",
month = apr,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24300",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:05 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVba,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 12",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "12",
pages = "i--i",
day = "5",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24366",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbb,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 12",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "12",
pages = "ii--ii",
day = "5",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24377",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IICw,
author = "Anonymous",
title = "Issue Information --- Coming Soon: Volume 37, Issue
12",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "12",
pages = "1037--1037",
day = "5",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24077",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IICx,
author = "Anonymous",
title = "Issue Information --- Copyright: Volume 37, Issue 12",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "12",
pages = "1038--1038",
day = "5",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24080",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIEl,
author = "Anonymous",
title = "Issue Information --- Editorial Board: Volume 37,
Issue 12",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "12",
pages = "1039--1039",
day = "5",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24079",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IITl,
author = "Anonymous",
title = "Issue Information --- Table of Contents: Volume 37,
Issue 12",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "12",
pages = "1040--1042",
day = "5",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24078",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Su:2016:TDT,
author = "Jiaye Su and Keda Yang",
title = "Temperature dependence of the transport of single-file
water molecules through a hydrophobic channel",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "12",
pages = "1043--1047",
day = "5",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24303",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Traore:2016:FSA,
author = "Seydou Traor{\'e} and Kyle E. Roberts and David
Allouche and Bruce R. Donald and Isabelle Andr{\'e} and
Thomas Schiex and Sophie Barbe",
title = "Fast search algorithms for computational protein
design",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "12",
pages = "1048--1058",
day = "5",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24290",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Brabec:2016:RCS,
author = "Jiri Brabec and Chao Yang and Evgeny Epifanovsky and
Anna I. Krylov and Esmond Ng",
title = "Reduced-cost sparsity-exploiting algorithm for solving
coupled-cluster equations",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "12",
pages = "1059--1067",
day = "5",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24293",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ortega:2016:CEN,
author = "Daniela E. Ortega and Quynh Nhu N. Nguyen and Dean J.
Tantillo and Alejandro Toro-Labb{\'e}",
title = "The catalytic effect of the {NH$_3$} base on the
chemical events in the caryolene-forming carbocation
cascade",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "12",
pages = "1068--1081",
day = "5",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24294",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Rossini:2016:PSP,
author = "Emanuele Rossini and Ernst-Walter Knapp",
title = "Proton solvation in protic and aprotic solvents",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "12",
pages = "1082--1091",
day = "5",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24297",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See erratum \cite{Rossini:2016:EPS}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Heuser:2016:WFF,
author = "Johannes Heuser and Sebastian H{\"o}fener",
title = "Wave-function frozen-density embedding: {Approximate}
analytical nuclear ground-state gradients",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "12",
pages = "1092--1101",
day = "5",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24301",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Aoun:2016:FRB,
author = "Bachir Aoun",
title = "{Fullrmc}, a rigid body reverse {Monte Carlo} modeling
package enabled with machine learning and artificial
intelligence",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "12",
pages = "1102--1111",
day = "5",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24304",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Hills:2016:MPS,
author = "Ronald D. {Hills Jr.} and Nicholas McGlinchey",
title = "Model parameters for simulation of physiological
lipids",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "12",
pages = "1112--1118",
day = "5",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24324",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Hoque:2016:SNU,
author = "Md Tamjidul Hoque and Yuedong Yang and Avdesh Mishra
and Yaoqi Zhou",
title = "Software News and Updates: {sDFIRE}:
{Sequence}-specific statistical energy function for
protein structure prediction by decoy selections",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "12",
pages = "1119--1124",
day = "5",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24298",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Takano:2016:SNU,
author = "Yu Takano and Kazuto Nakata and Yasushige Yonezawa and
Haruki Nakamura",
title = "Software News and Updates: Development of massive
multilevel molecular dynamics simulation program,
{PLATYpus} {(PLATform for dYnamic protein unified
simulation)}, for the elucidation of protein
functions",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "12",
pages = "1125--1132",
day = "5",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24318",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbc,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 13",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "13",
pages = "i--ii",
day = "15",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24387",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IICy,
author = "Anonymous",
title = "Issue Information --- Coming Soon: Volume 37, Issue
13",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "13",
pages = "1133--1133",
day = "15",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24145",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IICz,
author = "Anonymous",
title = "Issue Information --- Copyright: Volume 37, Issue 13",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "13",
pages = "1134--1134",
day = "15",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24148",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIEm,
author = "Anonymous",
title = "Issue Information --- Editorial Board: Volume 37,
Issue 13",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "13",
pages = "1135--1135",
day = "15",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24147",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IITm,
author = "Anonymous",
title = "Issue Information --- Table of Contents: Volume 37,
Issue 13",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "13",
pages = "1136--1138",
day = "15",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24146",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Yonezawa:2016:MPP,
author = "Yasushige Yonezawa",
title = "A method for predicting protein conformational
pathways by using molecular dynamics simulations guided
by difference distance matrices",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "13",
pages = "1139--1146",
day = "15",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24296",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ginex:2016:DVH,
author = "Tiziana Ginex and Jordi Mu{\~n}oz-Muriedas and Enric
Herrero and Enric Gibert and Pietro Cozzini and F. J.
Luque",
title = "Development and validation of hydrophobic molecular
fields derived from the quantum mechanical {IEF\slash
PCM-MST} solvation models in {$3$D-QSAR}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "13",
pages = "1147--1162",
day = "15",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24305",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Zhang:2016:CQD,
author = "Xin Zhang and Yuan Zhao and Honggao Yan and Zexing Cao
and Yirong Mo",
title = "Combined {{QM(DFT)\slash} MM} molecular dynamics
simulations of the deamination of cytosine by yeast
cytosine deaminase {(yCD)}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "13",
pages = "1163--1174",
day = "15",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24306",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Zhou:2016:IBH,
author = "Yuwei Zhou and Jianming Wu and Xin Xu",
title = "Improving {B3LYP} heats of formation with
three-dimensional molecular descriptors",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "13",
pages = "1175--1190",
day = "15",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24308",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Artemova:2016:AMS,
author = "Svetlana Artemova and L{\'e}onard Jaillet and Stephane
Redon",
title = "Automatic molecular structure perception for the
universal force field",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "13",
pages = "1191--1205",
day = "15",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24309",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Sviatenko:2016:SEP,
author = "Liudmyla K. Sviatenko and Leonid Gorb and Frances C.
Hill and Danuta Leszczynska and Jerzy Leszczynski",
title = "Structure and electrochemical properties for complexes
of nitrocompounds with inorganic ions: a theoretical
approach",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "13",
pages = "1206--1213",
day = "15",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24310",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ru:2016:GAE,
author = "Xiao Ru and Ce Song and Zijing Lin",
title = "A genetic algorithm encoded with the structural
information of amino acids and dipeptides for efficient
conformational searches of oligopeptides",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "13",
pages = "1214--1222",
day = "15",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24311",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Taherzadeh:2016:SBP,
author = "Ghazaleh Taherzadeh and Yuedong Yang and Tuo Zhang and
Alan Wee-Chung Liew and Yaoqi Zhou",
title = "Sequence-based prediction of protein--peptide binding
sites using support vector machine",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "13",
pages = "1223--1229",
day = "15",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24314",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Rezac:2016:SNU,
author = "Jan {\v{R}}ez{\'a}{\v{c}}",
title = "Software News and Updates: {Cuby}: an integrative
framework for computational chemistry",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "13",
pages = "1230--1237",
day = "15",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24312",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Cardona-Serra:2016:SNU,
author = "Salvador Cardona-Serra and Luis Escalera-Moreno and
Jos{\'e} J. Baldov{\'\i} and Alejandro Gaita-Ari{\~n}o
and Juan M. Clemente-Juan and Eugenio Coronado",
title = "Software News and Updates: {SIMPRE1.2}: Considering
the hyperfine and quadrupolar couplings and the nuclear
spin bath decoherence",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "13",
pages = "1238--1244",
day = "15",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24313",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbd,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 14",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "14",
pages = "i--ii",
day = "30",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24388",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IICba,
author = "Anonymous",
title = "Issue Information --- Coming Soon: Volume 37, Issue
14",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "14",
pages = "1245--1245",
day = "30",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24081",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IICbb,
author = "Anonymous",
title = "Issue Information --- Copyright: Volume 37, Issue 14",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "14",
pages = "1246--1246",
day = "30",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24084",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIEn,
author = "Anonymous",
title = "Issue Information --- Editorial Board: Volume 37,
Issue 14",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "14",
pages = "1247--1247",
day = "30",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24083",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IITn,
author = "Anonymous",
title = "Issue Information --- Table of Contents: Volume 37,
Issue 14",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "14",
pages = "1248--1250",
day = "30",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24082",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Liu:2016:ISV,
author = "Hanzhong Liu and Minghai Li and Jue Fan and Shuanghong
Huo",
title = "Inherent structure versus geometric metric for state
space discretization",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "14",
pages = "1251--1258",
day = "30",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24315",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Pomogaeva:2016:TCL,
author = "Anna V. Pomogaeva and Keiji Morokuma and Alexey Y.
Timoshkin",
title = "Trimeric cluster of lithium amidoborane --- the
smallest unit for the modeling of hydrogen release
mechanism",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "14",
pages = "1259--1264",
day = "30",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24316",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Fernandez:2016:IBA,
author = "Israel Fern{\'a}ndez and Fernando P. Coss{\'\i}o",
title = "Interplay between aromaticity and strain in double
group transfer reactions to 1,2-benzyne",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "14",
pages = "1265--1273",
day = "30",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24317",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Tomlinson:2016:NAS,
author = "David G. Tomlinson and Andrey Asadchev and Mark S.
Gordon",
title = "A new approach for second-order perturbation theory",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "14",
pages = "1274--1282",
day = "30",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24319",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Opron:2016:FRI,
author = "Kristopher Opron and Kelin Xia and Zach Burton and
Guo-Wei Wei",
title = "Flexibility--rigidity index for protein--nucleic acid
flexibility and fluctuation analysis",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "14",
pages = "1283--1295",
day = "30",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24320",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Shaghaghi:2016:SGA,
author = "Hoora Shaghaghi and Hossein Pasha Ebrahimi and Fariba
Fathi and Niloufar Bahrami Panah and Mehdi
Jalali-Heravi and Mohsen Tafazzoli",
title = "A simple graphical approach to predict local residue
conformation using {NMR} chemical shifts and density
functional theory",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "14",
pages = "1296--1305",
day = "30",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24323",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Chan:2016:POC,
author = "Bun Chan and Jong-Won Song and Yukio Kawashima and
Kimihiko Hirao",
title = "Performance of the {OP} correlation functional in
relation to its formulation: Influence of the exchange
component and the effect of incorporating same-spin
correlations",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "14",
pages = "1306--1312",
day = "30",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24327",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Lei:2016:CDA,
author = "Shulai Lei and Beate Paulus and Shujuan Li and
Burkhard Schmidt",
title = "Curvature-dependent adsorption of water inside and
outside armchair carbon nanotubes",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "14",
pages = "1313--1320",
day = "30",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24342",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Gao:2016:CSG,
author = "Lei Gao and Yanli Zeng and Xueying Zhang and Lingpeng
Meng",
title = "Comparative studies on group {III} $ \sigma $-hole and
$ \pi $-hole interactions",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "14",
pages = "1321--1327",
day = "30",
month = may,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24347",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbe,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 15",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "15",
pages = "i--i",
day = "5",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24399",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbf,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 15",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "15",
pages = "ii--ii",
day = "5",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24400",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIa,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "15",
pages = "1329--1333",
day = "5",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24149",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Bruckner:2016:TDC,
author = "Charlotte Br{\"u}ckner and Bernd Engels",
title = "A theoretical description of charge reorganization
energies in molecular organic {P}-type semiconductors",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "15",
pages = "1335--1344",
day = "5",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24325",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Sergentu:2016:SIA,
author = "Dumitru-Claudiu Sergentu and Gr{\'e}goire David and
Gilles Montavon and R{\'e}mi Maurice and Nicolas
Galland",
title = "Scrutinizing ``Invisible'' astatine: a challenge for
modern density functionals",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "15",
pages = "1345--1354",
day = "5",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24326",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{El-Hamdi:2016:CAB,
author = "Majid El-Hamdi and Miquel Sol{\`a} and Jordi Poater
and Alexey Y. Timoshkin",
title = "Complexes of adamantane-based group 13 {Lewis} acids
and superacids: {Bonding} analysis and thermodynamics
of hydrogen splitting",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "15",
pages = "1355--1362",
day = "5",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24328",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Wang:2016:RMR,
author = "Wei-Wei Wang and Jing-Shuang Dang and Xiang Zhao and
Shigeru Nagase",
title = "Regioselective multistep reconstructions of
half-saturated zigzag carbon nanotubes",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "15",
pages = "1363--1366",
day = "5",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24343",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Rusakova:2016:FEC,
author = "Irina L. Rusakova and Yury Yu. Rusakov and Leonid B.
Krivdin",
title = "First example of the correlated calculation of the
one-bond tellurium--carbon spin--spin coupling
constants: Relativistic effects, vibrational
corrections, and solvent effects",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "15",
pages = "1367--1372",
day = "5",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24345",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Cukrowski:2016:IQF,
author = "Ignacy Cukrowski and Paidamwoyo Mangondo",
title = "Interacting quantum fragments-rooted
preorganized-interacting fragments attributed relative
molecular stability of the {Be$^{II}$} complexes of
nitrilotriacetic acid and nitrilotri-$3$-propionic
acid",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "15",
pages = "1373--1387",
day = "5",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24346",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Hagras:2016:ETP,
author = "Muhammad A. Hagras and Alexei A. Stuchebrukhov",
title = "Electron tunneling in proteins program",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "15",
pages = "1388--1395",
day = "5",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24348",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Martinez:2016:TER,
author = "Juan Pablo Mart{\'\i}nez and Miquel Sol{\`a} and
Alexander A. Voityuk",
title = "Theoretical estimation of the rate of photoinduced
charge transfer reactions in triphenylamine {C$_{60}$}
donor--acceptor conjugate",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "15",
pages = "1396--1405",
day = "5",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24355",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:06 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbg,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 16",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "16",
pages = "i--i",
day = "15",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24406",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIb,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "16",
pages = "1407--1412",
day = "15",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24085",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Awasthi:2016:SFE,
author = "Shalini Awasthi and Venkat Kapil and Nisanth N. Nair",
title = "Sampling free energy surfaces as slices by combining
umbrella sampling and metadynamics",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "16",
pages = "1413--1424",
day = "15",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24349",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Cao:2016:HEI,
author = "Yixiang Cao and Thomas Hughes and Dave Giesen and
Mathew D. Halls and Alexander Goldberg and Tati Reddy
Vadicherla and Madhavi Sastry and Bhargav Patel and
Woody Sherman and Andrew L. Weisman and Richard A.
Friesner",
title = "Highly efficient implementation of pseudospectral
time-dependent density-functional theory for the
calculation of excitation energies of large molecules",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "16",
pages = "1425--1441",
day = "15",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24350",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Porsev:2016:TDS,
author = "Vitaly V. Porsev and Andrei V. Bandura and Robert A.
Evarestov",
title = "Temperature dependence of strain energy and
thermodynamic properties of {V$_2$O$_5$}-based
single-walled nanotubes: Zone-folding approach",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "16",
pages = "1442--1450",
day = "15",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24354",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Tsuneda:2016:RBO,
author = "Takao Tsuneda and Raman K. Singh and Ayako Nakata",
title = "Relationship between orbital energy gaps and
excitation energies for long-chain systems",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "16",
pages = "1451--1462",
day = "15",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24357",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Lombardi:2016:ETD,
author = "Andrea Lombardi and Fernando Pirani and Antonio
Lagan{\`a} and Massimiliano Bartolomei",
title = "Energy transfer dynamics and kinetics of elementary
processes (promoted) by gas-phase {CO$_2$--N$_2$}
collisions: Selectivity control by the anisotropy of
the interaction",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "16",
pages = "1463--1475",
day = "15",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24359",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Chen:2016:NMA,
author = "Zhenlian Chen and Jun Li",
title = "A new method applicable to study solid compounds with
multiple polyhedral structures",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "16",
pages = "1476--1483",
day = "15",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24360",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Borthakur:2016:TST,
author = "Bitupon Borthakur and Bernard Silvi and Rian D.
Dewhurst and Ashwini K. Phukan",
title = "Theoretical strategies toward stabilization of singlet
remote {N}-heterocyclic carbenes",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "16",
pages = "1484--1490",
day = "15",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24362",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Kendrick:2016:SNU,
author = "John Kendrick and Andrew D. Burnett",
title = "Software News and Updates: {PDielec}: the calculation
of infrared and terahertz absorption for powdered
crystals",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "16",
pages = "1491--1504",
day = "15",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24344",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Nath:2016:SNU,
author = "Shilpa R. Nath and Sudheer S. Kurup and Kaustubh A.
Joshi",
title = "Software News and Updates: {PyGlobal}: a toolkit for
automated compilation of {DFT-based} descriptors",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "16",
pages = "1505--1510",
day = "15",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24356",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Hermann:2016:SNU,
author = "Gunter Hermann and Vincent Pohl and Jean Christophe
Tremblay and Beate Paulus and Hans-Christian Hege and
Axel Schild",
title = "Software News and Updates: {ORBKIT}: a modular
{Python} toolbox for cross-platform postprocessing of
quantum chemical wavefunction data",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "16",
pages = "1511--1520",
day = "15",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24358",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
https://www.math.utah.edu/pub/tex/bib/python.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Mogo:2016:SNU,
author = "C{\'e}sar Mogo and Jo{\~a}o Brand{\~a}o",
title = "Software News and Updates: {$N$}-dimensional switch
function for energy conservation in multiprocess
reaction dynamics",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "16",
pages = "1521--1524",
day = "15",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24361",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbh,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 17",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "17",
pages = "i--i",
day = "30",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24413",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IId,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "17",
pages = "1525--1530",
day = "30",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24153",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Moreira:2016:QMC,
author = "N. L. Moreira and B. G. A. Brito and J. N. Teixeira
Rabelo and Ladir C{\^a}ndido",
title = "Quantum {Monte Carlo} study of the energetics of small
hydrogenated and fluoride lithium clusters",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "17",
pages = "1531--1536",
day = "30",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24363",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Alekseenko:2016:SGI,
author = "Andrey Alekseenko and Olga Kononova and Yaroslav
Kholodov and Kenneth A. Marx and Valeri Barsegov",
title = "{SOP}-{GPU}: influence of solvent-induced hydrodynamic
interactions on dynamic structural transitions in
protein assemblies",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "17",
pages = "1537--1551",
day = "30",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24368",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Zarycz:2016:CSB,
author = "Natalia Zarycz and Patricio F. Provasi and Gabriel I.
Pagola and Marta B. Ferraro and Stefano Pelloni and
Paolo Lazzeretti",
title = "Computational study of basis set and electron
correlation effects on anapole magnetizabilities of
chiral molecules",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "17",
pages = "1552--1558",
day = "30",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24369",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Xu:2016:STS,
author = "Xianjin Xu and Zhiwei Ma and Hongmin Sun and Xiaoqin
Zou",
title = "{SM-TF}: a structural database of small
molecule-transcription factor complexes",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "17",
pages = "1559--1564",
day = "30",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24370",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Chen:2016:WFE,
author = "Changjun Chen and Yanzhao Huang",
title = "Walking freely in the energy and temperature space by
the modified replica exchange molecular dynamics
method",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "17",
pages = "1565--1575",
day = "30",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24371",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Deb:2016:RTL,
author = "Indrajit Deb and Rupak Pal and Joanna Sarzynska and
Ansuman Lahiri",
title = "Reparameterizations of the $ \chi $ torsion and
{Lennard-Jones} $ \sigma $ parameters improve the
conformational characteristics of modified uridines",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "17",
pages = "1576--1588",
day = "30",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24374",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Olsson:2016:CLB,
author = "Martin A. Olsson and P{\"a}r S{\"o}derhjelm and Ulf
Ryde",
title = "Converging ligand-binding free energies obtained with
free-energy perturbations at the quantum mechanical
level",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "17",
pages = "1589--1600",
day = "30",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24375",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Bellinger:2016:IPS,
author = "Daniel Bellinger and Volker Settels and Wenlan Liu and
Reinhold F. Fink and Bernd Engels",
title = "Influence of a polarizable surrounding on the
electronically excited states of aggregated perylene
materials",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "17",
pages = "1601--1610",
day = "30",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24376",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Tusar:2016:HBH,
author = "Simona Tu{\v{s}}ar and Antonija Lesar",
title = "Hydrogen bonding in the hydroxysulfinyl radical-formic
acid-water system: a theoretical study",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "17",
pages = "1611--1625",
day = "30",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24378",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Akimov:2016:SNU,
author = "Alexey V. Akimov",
title = "Software News and Updates: {Libra}: an open-source
``methodology discovery'' library for quantum and
classical dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "17",
pages = "1626--1649",
day = "30",
month = jun,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24367",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Jun 3 07:11:07 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/gnu.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbi,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 18",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "18",
pages = "i--i",
day = "5",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24429",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:22 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIf,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "18",
pages = "1651--1656",
day = "5",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24089",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:22 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Sahoo:2016:CGQ,
author = "Sudhir K. Sahoo and Nisanth N. Nair",
title = "{CPMD\slash GULP QM\slash MM} interface for modeling
periodic solids: Implementation and its application in
the study of {Y}-zeolite supported {Rh$_n$} clusters",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "18",
pages = "1657--1667",
day = "5",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24379",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:22 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Yu:2016:PPA,
author = "Donghai Yu and Ruobing Du and Ji-Chang Xiao",
title = "{pK} a prediction for acidic phosphorus-containing
compounds using multiple linear regression with
computational descriptors",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "18",
pages = "1668--1671",
day = "5",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24381",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:22 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Zaccaria:2016:IST,
author = "Francesco Zaccaria and Lando P. Wolters and C{\'e}lia
Fonseca Guerra and Laura Orian",
title = "Insights on selenium and tellurium
diaryldichalcogenides: a benchmark {DFT} study",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "18",
pages = "1672--1680",
day = "5",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24383",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:22 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Harris:2016:PEE,
author = "Travis V. Harris and Robert K. Szilagyi",
title = "Protein environmental effects on iron-sulfur clusters:
a set of rules for constructing computational models
for inner and outer coordination spheres",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "18",
pages = "1681--1696",
day = "5",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24384",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:22 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Jones:2016:MHD,
author = "Leighton Jones and Benjamin J. Whitaker",
title = "Modeling a halogen dance reaction mechanism: a density
functional theory study",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "18",
pages = "1697--1703",
day = "5",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24385",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:22 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Holmes:2016:ABV,
author = "Sean T. Holmes and Fahri Alkan and Robbie J. Iuliucci
and Karl T. Mueller and Cecil Dybowski",
title = "Analysis of the bond-valence method for calculating
{$^{29}$Si} and {$^{31}$P} magnetic shielding in
covalent network solids",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "18",
pages = "1704--1710",
day = "5",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24389",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:22 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Reif:2016:RAC,
author = "Maria M. Reif and Martin Zacharias",
title = "Rapid approximate calculation of water binding free
energies in the whole hydration domain of
(bio)macromolecules",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "18",
pages = "1711--1724",
day = "5",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24390",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:22 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Jia:2016:NHR,
author = "Zhiguang Jia and Jianhan Chen",
title = "Necessity of high-resolution for coarse-grained
modeling of flexible proteins",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "18",
pages = "1725--1733",
day = "5",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24391",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:22 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Yang:2016:SNUb,
author = "Yuedong Yang and Jian Zhan and Yaoqi Zhou",
title = "Software News and Updates: {SPOT-Ligand}: Fast and
effective structure-based virtual screening by binding
homology search according to ligand and receptor
similarity",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "18",
pages = "1734--1739",
day = "5",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24380",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:22 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{deVaca:2016:SNU,
author = "Israel Cabeza de Vaca and Sandra Acebes and Victor
Guallar",
title = "Software News and Updates: Ecoupling server: a tool to
compute and analyze electronic couplings",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "18",
pages = "1740--1745",
day = "5",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24392",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:22 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbj,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 19",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "19",
pages = "i--i",
day = "15",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24432",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIg,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "19",
pages = "1747--1747",
day = "15",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24157",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Holguin-Gallego:2016:ECI,
author = "Fernando Jos{\'e} Holgu{\'\i}n-Gallego and Rodrigo
Ch{\'a}vez-Calvillo and Marco Garc{\'\i}a-Revilla and
Evelio Francisco and {\'A}ngel Mart{\'\i}n Pend{\'a}s
and Tom{\'a}s Rocha-Rinza",
title = "Electron correlation in the interacting quantum atoms
partition via coupled-cluster {Lagrangian} densities",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "19",
pages = "1753--1765",
day = "15",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24372",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Zabojnikova:2016:IPS,
author = "Tereza Z{\'a}bojn{\'\i}kov{\'a} and Radim Cajzl and
Jakob Kljun and Zden{\v{e}}k Chval and Iztok Turel and
Jaroslav V. Burda",
title = "Interactions of the ``piano-stool'' {[ruthenium(II)($
\eta^6$-arene)(quinolone)Cl]$^+$} complexes with water;
{DFT} computational study",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "19",
pages = "1766--1780",
day = "15",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24373",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Mignon:2016:CTS,
author = "David Mignon and Thomas Simonson",
title = "Comparing three stochastic search algorithms for
computational protein design: {Monte Carlo}, replica
exchange {Monte Carlo}, and a multistart,
steepest-descent heuristic",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "19",
pages = "1781--1793",
day = "15",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24393",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Vogt-Geisse:2016:CPR,
author = "Stefan Vogt-Geisse and Alejandro Toro-Labb{\'e}",
title = "Chemical potential and reaction electronic flux in
symmetry controlled reactions",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "19",
pages = "1794--1800",
day = "15",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24394",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Vasilevskaya:2016:MAQ,
author = "Tatiana Vasilevskaya and Maria G. Khrenova and
Alexander V. Nemukhin and Walter Thiel",
title = "Methodological aspects of {QM\slash MM} calculations:
a case study on matrix metalloproteinase-2",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "19",
pages = "1801--1809",
day = "15",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24395",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Blomberg:2016:IFE,
author = "Margareta R. A. Blomberg and Per E. M. Siegbahn",
title = "Improved free energy profile for reduction of {NO} in
cytochrome c dependent nitric oxide reductase
{(cNOR)}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "19",
pages = "1810--1818",
day = "15",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24396",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Procacci:2016:REC,
author = "Piero Procacci",
title = "Reformulating the entropic contribution in molecular
docking scoring functions",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "19",
pages = "1819--1827",
day = "15",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24397",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Koster:2016:AAI,
author = "Andreas K{\"o}ster and Thomas Spura and G{\'a}bor
Rutkai and Jan Kessler and Hendrik Wiebeler and Jadran
Vrabec and Thomas D. K{\"u}hne",
title = "Assessing the accuracy of improved force-matched water
models derived from ab initio molecular dynamics
simulations",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "19",
pages = "1828--1838",
day = "15",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24398",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Kwon:2016:SCE,
author = "Junpyo Kwon and Myeongsang Lee and Sungsoo Na",
title = "Sodium chloride's effect on self-assembly of
diphenylalanine bilayer",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "19",
pages = "1839--1846",
day = "15",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24404",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Kosenkov:2016:SNU,
author = "Dmytro Kosenkov",
title = "Software News and Updates: {PyFREC}: Software for
{F{\"o}rster} electronic coupling evaluation in
molecular fragments",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "19",
pages = "1847--1854",
day = "15",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24401",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbk,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 20",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "20",
pages = "i--i",
day = "30",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24445",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIh,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "20",
pages = "1855--1855",
day = "30",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24093",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Kingsley:2016:RPP,
author = "Laura J. Kingsley and Juan Esquivel-Rodr{\'\i}guez and
Ying Yang and Daisuke Kihara and Markus A. Lill",
title = "Ranking protein--protein docking results using steered
molecular dynamics and potential of mean force
calculations",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "20",
pages = "1861--1865",
day = "30",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24412",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Scemama:2016:QMC,
author = "Anthony Scemama and Thomas Applencourt and Emmanuel
Giner and Michel Caffarel",
title = "Quantum {Monte Carlo} with very large multideterminant
wavefunctions",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "20",
pages = "1866--1875",
day = "30",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24382",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Makarewicz:2016:NIF,
author = "Emilia Makarewicz and Jan Lundell and Agnieszka J.
Gordon and Slawomir Berski",
title = "On the nature of interactions in the
{F$_2$OXe$^{\ldots }$NCCH$_3$} complex: Is there the
{Xe(IV)\bond N} bond?",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "20",
pages = "1876--1886",
day = "30",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24402",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Norby:2016:MME,
author = "Morten S. N{\o}rby and J{\'o}gvan Magnus Haugaard
Olsen and Jacob Kongsted and Hans J{\o}rgen Aagard
Jensen",
title = "Multipole moments for embedding potentials:
{Exploring} different atomic allocation algorithms",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "20",
pages = "1887--1896",
day = "30",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24403",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Huwald:2016:CMD,
author = "Jan Huwald and Stephan Richter and Bashar Ibrahim and
Peter Dittrich",
title = "Compressing molecular dynamics trajectories: Breaking
the one-bit-per-sample barrier",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "20",
pages = "1897--1906",
day = "30",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24405",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Gan:2016:SIR,
author = "Li-Hua Gan and Dan Lei and Patrick W. Fowler",
title = "Structural interconnections and the role of heptagonal
rings in endohedral trimetallic nitride template
fullerenes",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "20",
pages = "1907--1913",
day = "30",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24407",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Herrmann:2016:QCS,
author = "Nils Herrmann and Norah Heinz and Michael Dolg and
Xiaoyan Cao",
title = "Quantum chemical study of the autoxidation of
ascorbate",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "20",
pages = "1914--1923",
day = "30",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24408",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Nozaki:2016:TSL,
author = "Hiroo Nozaki and Yosuke Fujii and Kazuhide Ichikawa
and Taku Watanabe and Yuichi Aihara and Akitomo
Tachibana",
title = "Theoretical study of lithium ionic conductors by
electronic stress tensor density and electronic kinetic
energy density",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "20",
pages = "1924--1934",
day = "30",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24409",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Tahat:2016:MEV,
author = "Amani Tahat and Jordi Mart{\'\i}",
title = "Multistate empirical valence bond study of temperature
and confinement effects on proton transfer in water
inside hydrophobic nanochannels",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "20",
pages = "1935--1946",
day = "30",
month = jul,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24411",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:23 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbl,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 21",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "21",
pages = "i--i",
day = "05",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24450",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbm,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 21",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "21",
pages = "ii--ii",
day = "05",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24451",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIi,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "21",
pages = "1947--1952",
day = "05",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24161",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Torres:2016:SAA,
author = "Ana M. Torres and Steve Scheiner and Ajit K. Roy and
Andr{\'e}s M. Garay-Tapia and John Bustamante and Tapas
Kar",
title = "Segmentation and additive approach: a reliable
technique to study noncovalent interactions of large
molecules at the surface of single-wall carbon
nanotubes",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "21",
pages = "1953--1961",
day = "05",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24414",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Urquiza-Carvalho:2016:ASE,
author = "Gabriel Aires Urquiza-Carvalho and Wallace Duarte
Fragoso and Gerd Bruno Rocha",
title = "Assessment of semiempirical enthalpy of formation in
solution as an effective energy function to
discriminate native-like structures in protein decoy
sets",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "21",
pages = "1962--1972",
day = "05",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24415",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Abramyan:2016:CAM,
author = "Tigran M. Abramyan and James A. Snyder and Aby A.
Thyparambil and Steven J. Stuart and Robert A. Latour",
title = "Cluster analysis of molecular simulation trajectories
for systems where both conformation and orientation of
the sampled states are important",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "21",
pages = "1973--1982",
day = "05",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24416",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Nishizawa:2016:TPA,
author = "Hiroaki Nishizawa and Yoshifumi Nishimura and Masato
Kobayashi and Stephan Irle and Hiromi Nakai",
title = "Three pillars for achieving quantum mechanical
molecular dynamics simulations of huge systems:
Divide-and-conquer, density-functional tight-binding,
and massively parallel computation",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "21",
pages = "1983--1992",
day = "05",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24419",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Janesko:2016:TAE,
author = "Benjamin G. Janesko",
title = "Topological analysis of the electron delocalization
range",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "21",
pages = "1993--2005",
day = "05",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24421",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Lamiable:2016:CAH,
author = "A. Lamiable and P. Thevenet and P. Tuff{\'e}ry",
title = "A critical assessment of hidden {Markov} model
sub-optimal sampling strategies applied to the
generation of peptide {$3$D} models",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "21",
pages = "2006--2016",
day = "05",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24422",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Nagai:2016:UMS,
author = "Tetsuro Nagai and George A. Pantelopulos and Takuya
Takahashi and John E. Straub",
title = "On the use of mass scaling for stable and efficient
simulated tempering with molecular dynamics",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "21",
pages = "2017--2028",
day = "05",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24430",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ramsey:2016:SNU,
author = "Steven Ramsey and Crystal Nguyen and Romelia
Salomon-Ferrer and Ross C. Walker and Michael K. Gilson
and Tom Kurtzman",
title = "Software News and Updates: Solvation thermodynamic
mapping of molecular surfaces in {AmberTools}: {GIST}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "21",
pages = "2029--2037",
day = "05",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24417",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Wolf:2016:ECG,
author = "Maarten G. Wolf and Martin Hoefling and Camilo
Aponte-Santamar{\'\i}a and Helmut Grubm{\"u}ller and
Gerrit Groenhof",
title = "Erratum: {Corrigendum: {\tt g\_membed}: Efficient
insertion of a membrane protein into an equilibrated
lipid bilayer with minimal perturbation}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "21",
pages = "2038--2038",
day = "05",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24386",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Wolf:2010:GEI}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbn,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 22",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "22",
pages = "i--i",
day = "15",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24454",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIj,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "22",
pages = "2039--2043",
day = "15",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24097",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Klimenko:2016:NEA,
author = "Kyrylo Klimenko and Victor Kuz'min and Liudmila
Ognichenko and Leonid Gorb and Manoj Shukla and Natalia
Vinas and Edward Perkins and Pavel Polishchuk and
Anatoly Artemenko and Jerzy Leszczynski",
title = "Novel enhanced applications of {QSPR} models:
Temperature dependence of aqueous solubility",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "22",
pages = "2045--2051",
day = "15",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24424",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Schroder:2016:EDA,
author = "Heiner Schr{\"o}der and Tobias Schwabe",
title = "Efficient determination of accurate atomic
polarizabilities for polarizeable embedding
calculations",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "22",
pages = "2052--2059",
day = "15",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24425",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Rick:2016:PCT,
author = "Steven W. Rick",
title = "A polarizable, charge transfer model of water using
the {Drude} oscillator",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "22",
pages = "2060--2066",
day = "15",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24426",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Elking:2016:TAF,
author = "Dennis M. Elking",
title = "Torque and atomic forces for {Cartesian} tensor atomic
multipoles with an application to crystal unit cell
optimization",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "22",
pages = "2067--2080",
day = "15",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24427",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Smiga:2016:AKS,
author = "Szymon {\'S}miga and Fabio Della Sala and Adam
Buksztel and Ireneusz Grabowski and Eduardo Fabiano",
title = "Accurate {Kohn--Sham} ionization potentials from
scaled-opposite-spin second-order optimized effective
potential methods",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "22",
pages = "2081--2090",
day = "15",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24436",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Weidlich:2016:SNU,
author = "Iwona E. Weidlich and Igor V. Filippov",
title = "Software News and Updates: Using the {Gini}
coefficient to measure the chemical diversity of
small-molecule libraries",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "22",
pages = "2091--2097",
day = "15",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24423",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Kuttel:2016:SNU,
author = "Michelle M. Kuttel and Jonas St{\aa}hle and G{\"o}ran
Widmalm",
title = "Software News and Updates: {CarbBuilder}: Software for
building molecular models of complex oligo- and
polysaccharide structures",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "22",
pages = "2098--2105",
day = "15",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24428",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ioannidis:2016:SNU,
author = "Efthymios I. Ioannidis and Terry Z. H. Gani and
Heather J. Kulik",
title = "Software News and Updates: {molSimplify}: a toolkit
for automating discovery in inorganic chemistry",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "22",
pages = "2106--2117",
day = "15",
month = aug,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24437",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbo,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 23",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "23",
pages = "i--i",
day = "5",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24458",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbp,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 23",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "23",
pages = "ii--ii",
day = "5",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24459",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbq,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 23",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "23",
pages = "iii--iii",
day = "5",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24460",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIk,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "23",
pages = "2119--2123",
day = "5",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24165",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Loboda:2016:DQP,
author = "Oleksandr Loboda and Francesca Ingrosso and Manuel F.
Ruiz-L{\'o}pez and Heribert Reis and Claude Millot",
title = "Dipole and quadrupole polarizabilities of the water
molecule as a function of geometry",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "23",
pages = "2125--2132",
day = "5",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24431",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Tantardini:2016:SFP,
author = "Christian Tantardini and Davide Ceresoli and Enrico
Benassi",
title = "Source function and plane waves: Toward complete
{Bader} analysis",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "23",
pages = "2133--2139",
day = "5",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24433",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Kanematsu:2016:IUE,
author = "Yusuke Kanematsu and Masanori Tachikawa and Yu
Takano",
title = "Inverse {Ubbelohde} effect in the short hydrogen bond
of photosystem {II}: Relation between {H\slash D}
isotope effect and symmetry in potential energy
profile",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "23",
pages = "2140--2145",
day = "5",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24438",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Stehr:2016:CCM,
author = "Vera Stehr and Reinhold F. Fink and Carsten Deibel and
Bernd Engels",
title = "Charge carrier mobilities in organic semiconductor
crystals based on the spectral overlap",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "23",
pages = "2146--2156",
day = "5",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24441",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Gong:2016:ACD,
author = "Xiping Gong and Zhenhua Chen and Wei Wu",
title = "The application of {Cholesky} decomposition in valence
bond calculation",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "23",
pages = "2157--2162",
day = "5",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24442",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Rossini:2016:EPS,
author = "Emanuele Rossini and Ernst-Walter Knapp",
title = "Erratum: {Proton solvation in protic and aprotic
solvents [J. Comput. Chem. 2015, 37, 1082--1091]}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "23",
pages = "2163--2164",
day = "5",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24434",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:24 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Rossini:2016:PSP}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbr,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 24",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "24",
pages = "i--i",
day = "15",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24471",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:25 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbs,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 24",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "24",
pages = "ii--ii",
day = "15",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24472",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:25 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIl,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "24",
pages = "2165--2169",
day = "15",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24101",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:25 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Arthur:2016:EIC,
author = "Evan J. Arthur and Charles L. {Brooks III}",
title = "Efficient implementation of constant {pH} molecular
dynamics on modern graphics processors",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "24",
pages = "2171--2180",
day = "15",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24435",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:25 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Witte:2016:ORC,
author = "Matthias Witte and Benjamin Grimm-Lebsanft and Arne
Goos and Stephan Binder and Michael R{\"u}bhausen and
Martin Bernard and Adam Neuba and Serge Gorelsky and
Uwe Gerstmann and Gerald Henkel and Wolf Gero Schmidt
and Sonja Herres-Pawlis",
title = "Optical response of the {Cu$_2$S$_2$} diamond core in
{Cu2II(NGuaS)$_2$Cl$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "24",
pages = "2181--2192",
day = "15",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24439",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:25 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Choi:2016:PHC,
author = "Sunghwan Choi and Oh-Kyoung Kwon and Jaewook Kim and
Woo Youn Kim",
title = "Performance of heterogeneous computing with graphics
processing unit and many integrated core for {Hartree}
potential calculations on a numerical grid",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "24",
pages = "2193--2201",
day = "15",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24443",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:25 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ghara:2016:SSN,
author = "Manas Ghara and Sudip Pan and Anand Kumar and Gabriel
Merino and Pratim K. Chattaraj",
title = "Structure, stability, and nature of bonding in carbon
monoxide bound {EX3+} complexes {(E = group 14 element;
X = H, F, Cl, Br, I)}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "24",
pages = "2202--2211",
day = "15",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24446",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:25 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Liu:2016:TSP,
author = "Li-Hong Liu and Dan Wu and Shu-Hua Xia and Ganglong
Cui",
title = "Theoretical study on photooxidation mechanism of
ruthenium complex {[Ru(II)-(bpy)$_2$
(TMBiimH$_2$)]$^{2+}$} with molecular oxygen",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "24",
pages = "2212--2219",
day = "15",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24448",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:25 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Erlebach:2016:TCA,
author = "Andreas Erlebach and Timm Ott and Christoph Otzen and
Stephanie Schubert and Justyna Czaplewska and Ulrich S.
Schubert and Marek Sierka",
title = "Thermodynamic compatibility of actives encapsulated
into {PEG-PLA} nanoparticles: In silico predictions and
experimental verification",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "24",
pages = "2220--2227",
day = "15",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24449",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:25 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Liu:2016:DTI,
author = "Pingying Liu and Qiufeng Chen and Jing Ma",
title = "Design of [2]rotaxane through image threshold
segmentation of electrostatic potential image",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "24",
pages = "2228--2241",
day = "15",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24452",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:25 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbt,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 25",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "25",
pages = "i--i",
day = "30",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24479",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:25 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbu,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 25",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "25",
pages = "ii--ii",
day = "30",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24480",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:25 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIm,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "25",
pages = "2243--2247",
day = "30",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24169",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:25 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Dolbundalchok:2016:GCI,
author = "Praphasiri Dolbundalchok and Daniel Pel{\'a}ez and
Emad F. Aziz and Annika Bande",
title = "Geometrical control of the interatomic {Coulombic}
decay process in quantum dots for infrared
photodetectors",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "25",
pages = "2249--2259",
day = "30",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24410",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:25 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Gross:2016:LED,
author = "Lynn Gro{\ss} and Carmen Herrmann",
title = "Local electric dipole moments: a generalized
approach",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "25",
pages = "2260--2265",
day = "30",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24440",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:25 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Li:2016:SFC,
author = "Jingbai Li and Giovana da Silva Ramos and Andrey Yu
Rogachev",
title = "Stability of functionalized corannulene cations
{[R-C$_{20}$H$_{10}$]$^+$}: an influence of the nature
of {R-Group}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "25",
pages = "2266--2278",
day = "30",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24444",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:25 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Martinez-Araya:2016:GOF,
author = "Jorge I. Mart{\'\i}nez-Araya",
title = "A generalized operational formula based on total
electronic densities to obtain {$3$D} pictures of the
dual descriptor to reveal nucleophilic and
electrophilic sites accurately on closed-shell
molecules",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "25",
pages = "2279--2303",
day = "30",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24453",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:25 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Seino:2016:IBE,
author = "Junji Seino and Hiromi Nakai",
title = "Informatics-Based Energy Fitting Scheme for
Correlation Energy at Complete Basis Set Limit",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "25",
pages = "2304--2315",
day = "30",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24455",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:25 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Li:2016:NSB,
author = "Xiaojun Li and Zhijun Yan and Shuna Li",
title = "The nature of structure and bonding between transition
metal and mixed {Si\bond Ge} tetramers: a $
20$-electron superatom system",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "25",
pages = "2316--2323",
day = "30",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24456",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:25 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Gross:2016:SNU,
author = "Lynn Gro{\ss} and Carmen Herrmann",
title = "Software News and Updates: {GenLocDip}: a Generalized
Program to Calculate and Visualize Local Electric
Dipole Moments",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "25",
pages = "2324--2334",
day = "30",
month = sep,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24420",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Sep 2 10:22:25 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbv,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 26",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "26",
pages = "i--i",
day = "5",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24484",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:23 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbw,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 26",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "26",
pages = "ii--ii",
day = "5",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24485",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:23 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIn,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "26",
pages = "2335--2339",
day = "5",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24105",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:23 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ueno-Noto:2016:WMI,
author = "Kaori Ueno-Noto and Keiko Takano",
title = "Water molecules inside protein structure affect
binding of monosaccharides with {HIV-1} antibody
{2G12}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "26",
pages = "2341--2348",
day = "5",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24447",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:23 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Wang:2016:PHF,
author = "Ruixing Wang and Mikhail Ozhgibesov and Hajime Hirao",
title = "Partial {Hessian} fitting for determining force
constant parameters in molecular mechanics",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "26",
pages = "2349--2359",
day = "5",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24457",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:23 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Paschoal:2016:PPN,
author = "D. Paschoal and C. Fonseca Guerra and M. A. L. de
Oliveira and T. C. Ramalho and H. F. {Dos Santos}",
title = "Predicting {Pt-195 NMR} chemical shift using new
relativistic all-electron basis set",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "26",
pages = "2360--2373",
day = "5",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24461",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:23 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Boese:2016:AAE,
author = "A. Daniel Boese and Joachim Sauer",
title = "Accurate adsorption energies for small molecules on
oxide surfaces: {CH$_4$ \slash MgO(001)} and
{C$_2$H$_6$ \slash MgO(001)}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "26",
pages = "2374--2385",
day = "5",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24462",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:23 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Liu:2016:MIM,
author = "Jiahui Liu and Yiying Zheng and Ying Liu and Haiyan
Yuan and Jingping Zhang",
title = "Mechanistic insight on ({E})-methyl
3-(2-aminophenyl)acrylate cyclization reaction by
multicatalysis of solvent and substrate",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "26",
pages = "2386--2394",
day = "5",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24463",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:23 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Koput:2016:IPE,
author = "Jacek Koput",
title = "Ab initio potential energy surface and
vibration-rotation energy levels of silicon dicarbide,
{SiC$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "26",
pages = "2395--2402",
day = "5",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24464",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:23 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbx,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 27",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "27",
pages = "i--i",
day = "15",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24490",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIo,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "27",
pages = "2403--2407",
day = "15",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24173",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Davie:2016:ILS,
author = "Stuart J. Davie and Nicodemo {Di Pasquale} and Paul L.
A. Popelier",
title = "Incorporation of local structure into kriging models
for the prediction of atomistic properties in the water
decamer",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "27",
pages = "2409--2422",
day = "15",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24465",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Xiao:2016:AEM,
author = "Xingqing Xiao and Michelle E. Hung and Joshua N.
Leonard and Carol K. Hall",
title = "Adding energy minimization strategy to peptide-design
algorithm enables better search for {RNA}-binding
peptides: Redesigned {$ \lambda N $} peptide binds
{boxB RNA}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "27",
pages = "2423--2435",
day = "15",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24466",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Wang:2016:CPL,
author = "Changhao Wang and Peter H. Nguyen and Kevin Pham and
Danielle Huynh and Thanh-Binh Nancy Le and Hongli Wang
and Pengyu Ren and Ray Luo",
title = "Calculating protein--ligand binding affinities with
{MMPBSA}: Method and error analysis",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "27",
pages = "2436--2446",
day = "15",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24467",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ohnishi:2016:ECF,
author = "Yu-ya Ohnishi and Seiichiro Ten-no",
title = "Explicitly correlated frequency-independent
second-order {Green}'s function for accurate ionization
energies",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "27",
pages = "2447--2453",
day = "15",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24468",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Fumanal:2016:DES,
author = "Maria Fumanal and Chantal Daniel",
title = "Description of excited states in
{[Re(Imidazole)(CO)$_3$ (Phen)]$^+$} including solvent
and spin-orbit coupling effects: Density functional
theory versus multiconfigurational wavefunction
approach",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "27",
pages = "2454--2466",
day = "15",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24469",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Quapp:2016:RRT,
author = "Wolfgang Quapp and Josep Maria Bofill",
title = "Reaction rates in a theory of mechanochemical
pathways",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "27",
pages = "2467--2478",
day = "15",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24470",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVby,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 28",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "28",
pages = "i--i",
day = "30",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24492",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIp,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "28",
pages = "2479--2483",
day = "30",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24109",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Bazgier:2016:ERI,
author = "V{\'a}clav Bazgier and Karel Berka and Michal Otyepka
and Pavel Ban{\'a}{\v{s}}",
title = "Exponential repulsion improves structural
predictability of molecular docking",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "28",
pages = "2485--2494",
day = "30",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24473",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Chakavorty:2016:ECB,
author = "Arghya Chakavorty and Lin Li and Emil Alexov",
title = "Electrostatic component of binding energy:
Interpreting predictions from {Poisson--Boltzmann}
equation and modeling protocols",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "28",
pages = "2495--2507",
day = "30",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24475",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Jiajun:2016:STQ,
author = "D. Jiajun and J. R. Maza and Y. Xu and T. Xu and R.
Momen and S. R. Kirk and S. Jenkins",
title = "A stress tensor and {QTAIM} perspective on the
substituent effects of biphenyl subjected to torsion",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "28",
pages = "2508--2517",
day = "30",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24476",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Lazarski:2016:DFT,
author = "Roman {\L}azarski and Asbj{\"o}rn Manfred Burow and
Luk{\'a}{\v{s}} Grajciar and Marek Sierka",
title = "Density functional theory for molecular and periodic
systems using density fitting and continuous fast
multipole method: Analytical gradients",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "28",
pages = "2518--2526",
day = "30",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24477",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Gutsev:2016:SPI,
author = "Gennady L. Gutsev and Kalayu G. Belay and Lavrenty G.
Gutsev and Bala R. Ramachandran",
title = "Structure and properties of iron oxide clusters: From
{Fe$_6$} to {Fe$_6$O$_{20}$} and from {Fe$_7$} to
{Fe$_7$O$_{24}$}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "28",
pages = "2527--2536",
day = "30",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24478",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Pritchard:2016:HVE,
author = "Benjamin P. Pritchard and Edmond Chow",
title = "Horizontal vectorization of electron repulsion
integrals",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "28",
pages = "2537--2546",
day = "30",
month = oct,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24483",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVbz,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 29",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "29",
pages = "i--i",
day = "5",
month = nov,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24510",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIq,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "29",
pages = "2547--2551",
day = "5",
month = nov,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24177",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Howell:2016:MCS,
author = "Steven C. Howell and Xiangyun Qiu and Joseph E.
Curtis",
title = "{Monte Carlo} simulation algorithm for {B-DNA}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "29",
pages = "2553--2563",
day = "5",
month = nov,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24474",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Hubin:2016:PRR,
author = "Pierre O. Hubin and Denis Jacquemin and Laurence
Leherte and Daniel P. Vercauteren",
title = "Parameterization of the {ReaxFF} reactive force field
for a proline-catalyzed aldol reaction",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "29",
pages = "2564--2572",
day = "5",
month = nov,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24481",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Spassov:2016:PDC,
author = "Velin Z. Spassov and Lisa Yan",
title = "A {pH}-dependent computational approach to the effect
of mutations on protein stability",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "29",
pages = "2573--2587",
day = "5",
month = nov,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24482",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Hu:2016:QST,
author = "Ming Xing Hu and Tianlv Xu and Roya Momen and Guo Huan
and Steven R. Kirk and Samantha Jenkins and Michael
Filatov",
title = "A {QTAIM} and stress tensor investigation of the
torsion path of a light-driven fluorene molecular
rotary motor",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "29",
pages = "2588--2596",
day = "5",
month = nov,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24487",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Graf:2016:FEC,
author = "Michael M. H. Graf and Manuela Maurer and Chris
Oostenbrink",
title = "Free-energy calculations of residue mutations in a
tripeptide using various methods to overcome
inefficient sampling",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "29",
pages = "2597--2605",
day = "5",
month = nov,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24488",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{DiPasquale:2016:SNU,
author = "Nicodemo {Di Pasquale} and Michael Bane and Stuart J.
Davie and Paul L. A. Popelier",
title = "Software News and Updates: {FEREBUS}: Highly
parallelized engine for kriging training",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "29",
pages = "2606--2616",
day = "5",
month = nov,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24486",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:24 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVca,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 30",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "30",
pages = "i--i",
day = "15",
month = nov,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24514",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIr,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "30",
pages = "2617--2621",
day = "15",
month = nov,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24113",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Katouda:2016:MPA,
author = "Michio Katouda and Akira Naruse and Yukihiko Hirano
and Takahito Nakajima",
title = "Massively parallel algorithm and implementation of
{RI-MP2} energy calculation for peta-scale many-core
supercomputers",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "30",
pages = "2623--2633",
day = "15",
month = nov,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24491",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Liu:2016:KCG,
author = "Hong Liu and You-Liang Zhu and Zhong-Yuan Lu and
Florian M{\"u}ller-Plathe",
title = "A kinetic chain growth algorithm in coarse-grained
simulations",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "30",
pages = "2634--2646",
day = "15",
month = nov,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24495",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{SilvaLopez:2016:AAR,
author = "Carlos {Silva Lopez} and Olalla {Nieto Faza} and Frank
{De Proft} and Antonios Kolocouris",
title = "Assessing the attractive\slash repulsive force balance
in axial cyclohexane {C--H$_{ax}$
\dottedbond{}Y$_{ax}$} contacts: a combined
computational analysis in monosubstituted
cyclohexanes",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "30",
pages = "2647--2658",
day = "15",
month = nov,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24496",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Signorile:2016:RDF,
author = "Matteo Signorile and Alessandro Damin and Francesca
Bonino and Valentina Crocell{\`a} and Carlo Lamberti
and Silvia Bordiga",
title = "The role of dispersive forces determining the
energetics of adsorption in {Ti} zeolites",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "30",
pages = "2659--2666",
day = "15",
month = nov,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24509",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Holec:2016:SNU,
author = "Patrick V. Holec and Benjamin J. Hackel",
title = "Software News and Updates: {PyMOL360}: Multi-user
gamepad control of molecular visualization software",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "30",
pages = "2667--2669",
day = "15",
month = nov,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24489",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVcb,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 31",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "31",
pages = "i--i",
day = "5",
month = dec,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24525",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIs,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "31",
pages = "2671--2671",
day = "5",
month = dec,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24181",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Vyboishchikov:2016:CEC,
author = "Sergei F. Vyboishchikov",
title = "Correlation energy, correlated electron density, and
exchange-correlation potential in some spherically
confined atoms",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "31",
pages = "2677--2686",
day = "5",
month = dec,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24493",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Iida:2016:VFE,
author = "Shinji Iida and Tadaaki Mashimo and Takashi Kurosawa
and Hironobu Hojo and Hiroya Muta and Yuji Goto and
Yoshifumi Fukunishi and Haruki Nakamura and Junichi
Higo",
title = "Variation of free-energy landscape of the p53
{C}-terminal domain induced by acetylation: Enhanced
conformational sampling",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "31",
pages = "2687--2700",
day = "5",
month = dec,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24494",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Nishizawa:2016:RQM,
author = "Hiroaki Nishizawa and Hisashi Okumura",
title = "Rapid {QM\slash MM} approach for biomolecular systems
under periodic boundary conditions: Combination of the
density-functional tight-binding theory and particle
mesh {Ewald} method",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "31",
pages = "2701--2711",
day = "5",
month = dec,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24497",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Xu:2016:QST,
author = "Tianlv Xu and James Farrell and Yuning Xu and Roya
Momen and Steven R. Kirk and Samantha Jenkins and David
J. Wales",
title = "{QTAIM} and stress tensor interpretation of the
{(H$_2$O)$_5$} potential energy surface",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "31",
pages = "2712--2721",
day = "5",
month = dec,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24498",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Guo:2016:DQT,
author = "Huan Guo and Alejandro Morales-Bayuelo and Tianlv Xu
and Roya Momen and Lingling Wang and Ping Yang and
Steven R. Kirk and Samantha Jenkins",
title = "Distinguishing and quantifying the torquoselectivity
in competitive ring-opening reactions using the stress
tensor and {QTAIM}",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "31",
pages = "2722--2733",
day = "5",
month = dec,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24499",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ngo:2016:FAD,
author = "Son Tung Ngo and Huynh Minh Hung and Minh Tho Nguyen",
title = "Fast and accurate determination of the relative
binding affinities of small compounds to {HIV-1}
protease using non-equilibrium work",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "31",
pages = "2734--2742",
day = "5",
month = dec,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24502",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:CIVcc,
author = "Anonymous",
title = "Cover Image, Volume 37, Issue 32",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "32",
pages = "i--i",
day = "15",
month = dec,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24663",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2016:IIu,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "32",
pages = "2743--2747",
day = "15",
month = dec,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24117",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Mohamed:2016:ESF,
author = "Noor Asidah Mohamed and Richard T. Bradshaw and
Jonathan W. Essex",
title = "Evaluation of solvation free energies for small
molecules with the {AMOEBA} polarizable force field",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "32",
pages = "2749--2758",
day = "15",
month = dec,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24500",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Maekawa:2016:RIO,
author = "Shintaro Maekawa and Krzysztof Moorthi and Yasuteru
Shigeta",
title = "Refractive indices of organo-metallic and -metalloid
compounds: a long-range corrected {DFT} study",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "32",
pages = "2759--2769",
day = "15",
month = dec,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24501",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Gresh:2016:CZM,
author = "Nohad Gresh and David Perahia and Benoit de Courcy and
Johanna Foret and C{\'e}line Roux and Lea El-Khoury and
Jean-Philip Piquemal and Laurent Salmon",
title = "Complexes of a {Zn}-metalloenzyme binding site with
hydroxamate-containing ligands. {A} case for detailed
benchmarkings of polarizable molecular mechanics\slash
dynamics potentials when the experimental binding
structure is unknown",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "32",
pages = "2770--2782",
day = "15",
month = dec,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24503",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Cukrowski:2016:SCT,
author = "Ignacy Cukrowski and Filip Sagan and Mariusz Pawe{\l}
Mitoraj",
title = "On the Stability of Cis- and Trans-2-Butene Isomers.
{An} Insight Based on the {FAMSEC}, {IQA}, and
{ETS-NOCV} Schemes",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "32",
pages = "2783--2798",
day = "15",
month = dec,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24504",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Salehzadeh:2016:NEC,
author = "Sadegh Salehzadeh and Farahnaz Maleki",
title = "New equation for calculating total interaction energy
in one noncyclic {ABC} triad and new insights into
cooperativity of noncovalent bonds",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "32",
pages = "2799--2807",
day = "15",
month = dec,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24505",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Lee:2016:PGA,
author = "Youhan Lee and Roberta Poloni and Jihan Kim",
title = "Probing gas adsorption in {MOFs} using an efficient ab
initio {Widom} insertion {Monte Carlo} method",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "32",
pages = "2808--2815",
day = "15",
month = dec,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24506",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Fraenkel:2016:ECI,
author = "Dan Fraenkel",
title = "Erratum: Corrigendum: Ion strength limit of computed
excess functions based on the linearized
{Poisson--Boltzmann} equation",
journal = j-J-COMPUT-CHEM,
volume = "37",
number = "32",
pages = "2816--2816",
day = "15",
month = dec,
year = "2016",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24302",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:25 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Fraenkel:2015:ISL}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVa,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 1",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "1",
pages = "i--i",
day = "05",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24675",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:26 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIa,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "1",
pages = "1--5",
day = "05",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24596",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:26 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Nakai:2017:EPS,
author = "Hiromi Nakai and Takeshi Yoshikawa and Yutaro Nonaka",
title = "Efficient pole-search algorithm for dynamic
polarizability: Toward alternative excited-state
calculation for large systems",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "1",
pages = "7--14",
day = "05",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24507",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:26 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Wuttke:2017:VDI,
author = "Axel Wuttke and Ricardo A. Mata",
title = "Visualizing dispersion interactions through the use of
local orbital spaces",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "1",
pages = "15--23",
day = "05",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24508",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:26 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Nguyen:2017:ISA,
author = "Duc D. Nguyen and Guo-Wei Wei",
title = "The impact of surface area, volume, curvature, and
{Lennard-Jones} potential to solvation modeling",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "1",
pages = "24--36",
day = "05",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24512",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:26 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Koput:2017:IPEa,
author = "Jacek Koput",
title = "Ab initio potential energy surface and
vibration-rotation energy levels of beryllium
monohydroxide",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "1",
pages = "37--43",
day = "05",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24515",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:26 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Munoz-Castro:2017:EBE,
author = "Alvaro Mu{\~n}oz-Castro and R. Bruce King",
title = "Evaluation of bonding, electron affinity, and optical
properties of {M@C$_{28}$ (M = Zr, Hf, Th, and U)}:
Role of $d$- and $f$-orbitals in endohedral fullerenes
from relativistic {DFT} calculations",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "1",
pages = "44--50",
day = "05",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24518",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:26 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Dohm:2017:SNU,
author = "Sebastian Dohm and Eckhard Spohr and Martin Korth",
title = "Software News and Updates: Developing adaptive
{QM\slash MM} computer simulations for
electrochemistry",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "1",
pages = "51--58",
day = "05",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24513",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 17 09:16:26 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVb,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 2",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "2",
pages = "i--i",
day = "15",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24532",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIb,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "2",
pages = "59--63",
day = "15",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24533",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Sharma:2017:UPP,
author = "Ity Sharma and George A. Kaminski",
title = "Using polarizable {POSSIM} force field and
fuzzy-border continuum solvent model to calculate
{pK$_a$} shifts of protein residues",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "2",
pages = "65--80",
day = "15",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24519",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anderson:2017:RSZ,
author = "James S. M. Anderson and Juan I. Rodr{\'\i}guez and
Paul W. Ayers and Andreas W. G{\"o}tz",
title = "Relativistic {(SR-ZORA)} quantum theory of atoms in
molecules properties",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "2",
pages = "81--86",
day = "15",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24520",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Benassi:2017:BDF,
author = "Enrico Benassi",
title = "Benchmarking of density functionals for a soft but
accurate prediction and assignment of {$^1$H} and
{$^{13}$C} {NMR} chemical shifts in organic and
biological molecules",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "2",
pages = "87--92",
day = "15",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24521",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Kirkpatrick:2017:ECI,
author = "Charles C. Kirkpatrick and John N. Truong and Bruce A.
Kowert",
title = "$d$-electron count, ion-pairing and diagonal twist
angles in metallo-bis(dithiolene) complexes",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "2",
pages = "93--100",
day = "15",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24524",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Sumiya:2017:FRC,
author = "Yosuke Sumiya and Tetsuya Taketsugu and Satoshi
Maeda",
title = "Full rate constant matrix contraction method for
obtaining branching ratio of unimolecular
decomposition",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "2",
pages = "101--109",
day = "15",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24526",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Walters:2017:DDD,
author = "Peter L. Walters and Thomas C. Allen and Nancy Makri",
title = "Direct determination of discrete harmonic bath
parameters from molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "2",
pages = "110--115",
day = "15",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24527",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ehlert:2017:QBS,
author = "Christopher Ehlert and Tillmann Klamroth",
title = "The quest for best suited references for configuration
interaction singles calculations of core excited
states",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "2",
pages = "116--126",
day = "15",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24531",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVc,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 3",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "3",
pages = "i--i",
day = "30",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24698",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIc,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "3",
pages = "127--131",
day = "30",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24600",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Belzunces:2017:TSA,
author = "Bastien Belzunces and Sophie Hoyau and Magali Benoit
and Nathalie Tarrat and Fabienne Bessac",
title = "Theoretical study of the atrazine pesticide
interaction with pyrophyllite and
{Ca$^{2+}$}-montmorillonite clay surfaces",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "3",
pages = "133--143",
day = "30",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24530",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Gan:2017:CCB,
author = "Li-Hua Gan and Rui Wu and Jian-Lei Tian and Joseph
Clarke and Christopher Gibson and Patrick W. Fowler",
title = "From {C$_{58}$} to {C$_{62}$} and back: Stability,
structural similarity, and ring current",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "3",
pages = "144--151",
day = "30",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24661",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Liu:2017:APL,
author = "Song Liu and Lizhe Zhu and Fu Kit Sheong and Wei Wang
and Xuhui Huang",
title = "Adaptive partitioning by local density-peaks: an
efficient density-based clustering algorithm for
analyzing molecular dynamics trajectories",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "3",
pages = "152--160",
day = "30",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24664",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Cvitkovic:2017:DME,
author = "John P. Cvitkovic and George A. Kaminski",
title = "Developing multisite empirical force field models for
{Pt(II)} and cisplatin",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "3",
pages = "161--168",
day = "30",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24665",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Wang:2017:ISD,
author = "Cheng Wang and Yingkai Zhang",
title = "Improving scoring-docking-screening powers of
protein--ligand scoring functions using random forest",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "3",
pages = "169--177",
day = "30",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24667",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Carvalho-Silva:2017:DTS,
author = "Valter H. Carvalho-Silva and Vincenzo Aquilanti and
Heibbe C. B. de Oliveira and Kleber C. Mundim",
title = "Deformed transition-state theory: Deviation from
{Arrhenius} behavior and application to bimolecular
hydrogen transfer reaction rates in the tunneling
regime",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "3",
pages = "178--188",
day = "30",
month = jan,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24529",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVd,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 4",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "4",
pages = "i--i",
day = "5",
month = feb,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24710",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IId,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "4",
pages = "189--193",
day = "5",
month = feb,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24536",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ghasemi:2017:RDS,
author = "Fahimeh Ghasemi and Afshin Fassihi and Horacio
P{\'e}rez-S{\'a}nchez and Alireza Mehri Dehnavi",
title = "The role of different sampling methods in improving
biological activity prediction using deep belief
network",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "4",
pages = "195--203",
day = "5",
month = feb,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24671",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Pilme:2017:ELF,
author = "Julien Pilm{\'e}",
title = "Electron localization function from density
components",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "4",
pages = "204--210",
day = "5",
month = feb,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24672",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Kajiwara:2017:ITM,
author = "Yuta Kajiwara and Satoshi Yasuda and Yuuki Takamuku
and Takeshi Murata and Masahiro Kinoshita",
title = "Identification of thermostabilizing mutations for a
membrane protein whose three-dimensional structure is
unknown",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "4",
pages = "211--223",
day = "5",
month = feb,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24673",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Cardona-Serra:2017:IDI,
author = "Salvador Cardona-Serra and Stefano Sanvito",
title = "Influence of the dipolar interactions on the relative
stability in spin crossover systems",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "4",
pages = "224--227",
day = "5",
month = feb,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24676",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Bykov:2017:GED,
author = "Dmytro Bykov and Thomas Kjaergaard",
title = "The {GPU}-enabled divide-expand-consolidate {RI-MP2}
method {(DEC-RI-MP2)}",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "4",
pages = "228--237",
day = "5",
month = feb,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24678",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Schluns:2017:SNU,
author = "Danny Schl{\"u}ns and Mirko Franchini and Andreas W.
G{\"o}tz and Johannes Neugebauer and Christoph R. Jacob
and Lucas Visscher",
title = "Software News and Updates: Analytical gradients for
subsystem density functional theory within the
{Slater}-function-based {Amsterdam} density functional
program",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "4",
pages = "238--249",
day = "5",
month = feb,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24670",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:03 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVe,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 5",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "5",
pages = "i--i",
day = "15",
month = feb,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24722",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIe,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "5",
pages = "251--255",
day = "15",
month = feb,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24604",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Erba:2017:NRE,
author = "Alessandro Erba and Dominique Caglioti and Claudio
Marcelo Zicovich-Wilson and Roberto Dovesi",
title = "Nuclear-relaxed elastic and piezoelectric constants of
materials: Computational aspects of two
quantum-mechanical approaches",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "5",
pages = "257--264",
day = "15",
month = feb,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24687",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Passler:2017:CLM,
author = "Peter P. Passler and Thomas S. Hofer",
title = "Conserving the linear momentum in stochastic dynamics:
Dissipative particle dynamics as a general strategy to
achieve local thermostatization in molecular dynamics
simulations",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "5",
pages = "265--275",
day = "15",
month = feb,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24677",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Labonte:2017:RCM,
author = "Jason W. Labonte and Jared Adolf-Bryfogle and William
R. Schief and Jeffrey J. Gray",
title = "Residue-centric modeling and design of saccharide and
glycoconjugate structures",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "5",
pages = "276--287",
day = "15",
month = feb,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24679",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Szczepaniak:2017:ARB,
author = "Marek Szczepaniak and Jerzy Moc",
title = "Anomerization reaction of bare and microhydrated
$d$-erythrose via explicitly correlated coupled cluster
approach. {Two} water molecules are optimal",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "5",
pages = "288--303",
day = "15",
month = feb,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24680",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Zhan:2017:ASE,
author = "Xiaoling Zhan and Hu Shi and Hongguang Liu and Jin
Yong Lee",
title = "Applying strong external electric field to
thiophene-based oligomers: a promising approach to
upgrade semiconducting performance",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "5",
pages = "304--311",
day = "15",
month = feb,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24684",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVf,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 6",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "6",
pages = "i--i",
day = "5",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24726",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIf,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "6",
pages = "313--317",
day = "5",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24540",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Pagliai:2017:EAS,
author = "Marco Pagliai and Giordano Mancini and Ivan Carnimeo
and Nicola {De Mitri} and Vincenzo Barone",
title = "Electronic absorption spectra of pyridine and nicotine
in aqueous solution with a combined molecular dynamics
and polarizable {QM\slash MM} approach",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "6",
pages = "319--335",
day = "5",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24683",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Fletcher:2017:TAA,
author = "Timothy L. Fletcher and Paul L. A. Popelier",
title = "Toward amino acid typing for proteins in {FFLUX}",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "6",
pages = "336--345",
day = "5",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24686",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Jorge:2017:PHSa,
author = "Miguel Jorge and Nuno M. Garrido and Carlos J. V.
Sim{\~o}es and C{\^a}ndida G. Silva and Rui M. M.
Brito",
title = "Predicting hydrophobic solvation by molecular
simulation: 1. {Testing} united-atom alkane models",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "6",
pages = "346--358",
day = "5",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24690",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Jorge:2017:PHSb,
author = "Miguel Jorge",
title = "Predicting hydrophobic solvation by molecular
simulation: 2. {New} united-atom model for alkanes,
alkenes, and alkynes",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "6",
pages = "359--369",
day = "5",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24689",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Karton:2017:HRD,
author = "Amir Karton",
title = "How reliable is {DFT} in predicting relative energies
of polycyclic aromatic hydrocarbon isomers?
{Comparison} of functionals from different rungs of
{Jacob}'s ladder",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "6",
pages = "370--382",
day = "5",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24669",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Krause:2017:SNU,
author = "Katharina Krause and Wim Klopper",
title = "Software News and Updates: Implementation of the
{Bethe--Salpeter} equation in the {TURBOMOLE} program",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "6",
pages = "383--388",
day = "5",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24688",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Heimbach:2017:SNU,
author = "Ingo Heimbach and Florian Rhiem and Fabian Beule and
David Knodt and Josef Heinen and Robert O. Jones",
title = "Software News and Updates: {pyMolDyn}: Identification,
structure, and properties of cavities\slash vacancies
in condensed matter and molecules",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "6",
pages = "389--394",
day = "5",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24697",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVg,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 7",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "7",
pages = "i--i",
day = "15",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24747",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIg,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "7",
pages = "395--399",
day = "15",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24608",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Davydova:2017:CBA,
author = "Elena I. Davydova and Anna S. Lisovenko and Alexey Y.
Timoshkin",
title = "Complex beryllium amidoboranes: Structures, stability,
and evaluation of their potential as hydrogen storage
materials",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "7",
pages = "401--405",
day = "15",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24681",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Nishimoto:2017:TBE,
author = "Yoshio Nishimoto and Dmitri G. Fedorov",
title = "Three-body expansion of the fragment molecular orbital
method combined with density-functional tight-binding",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "7",
pages = "406--418",
day = "15",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24693",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Oliver:2017:SSI,
author = "Antoni Oliver and Christopher A. Hunter and Rafel
Prohens and Josep L. Rossell{\'o}",
title = "A surface site interaction point methodology for
macromolecules and huge molecular databases",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "7",
pages = "419--426",
day = "15",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24695",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Rubesova:2017:EML,
author = "Martina Rube{\v{s}}ov{\'a} and Veronika
Jur{\'a}skov{\'a} and Petr Slav{\'\i}{\v{c}}ek",
title = "Efficient modeling of liquid phase photoemission
spectra and reorganization energies: Difficult case of
multiply charged anions",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "7",
pages = "427--437",
day = "15",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24696",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Yuan:2017:MID,
author = "Haiyan Yuan and Jingping Zhang",
title = "Mechanistic insights on {DBU} catalyzed $ \beta
$-amination of {NBS} to chalcone driving by water:
Multiple roles of water",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "7",
pages = "438--445",
day = "15",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24700",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Liu:2017:SNU,
author = "Beibei Liu and Bao Wang and Rundong Zhao and Yiying
Tong and Guo-Wei Wei",
title = "Software News and Updates: {ESES}: Software for
{Eulerian} solvent excluded surface",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "7",
pages = "446--466",
day = "15",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24682",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Valdebenito-Maturana:2017:SNU,
author = "Braulio Valdebenito-Maturana and Jose Antonio
Reyes-Suarez and Jaime Henriquez and David S. Holmes
and Raquel Quatrini and Ehmke Pohl and Mauricio
Arenas-Salinas",
title = "Software News and Updates: {Mutantelec}: An In Silico
mutation simulation platform for comparative
electrostatic potential profiling of proteins",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "7",
pages = "467--474",
day = "15",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24712",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:04 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVh,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 8",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "8",
pages = "i--i",
day = "30",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24753",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:05 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIh,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "8",
pages = "475--479",
day = "30",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24544",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:05 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Pino-Rios:2017:PSE,
author = "Ricardo Pino-Rios and Osvaldo Ya{\~n}ez and Diego
Inostroza and Lina Ruiz and Carlos Cardenas and
Patricio Fuentealba and William Tiznado",
title = "Proposal of a simple and effective local reactivity
descriptor through a topological analysis of an
orbital-weighted {Fukui} function",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "8",
pages = "481--488",
day = "30",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24699",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:05 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Katouda:2017:MOH,
author = "Michio Katouda and Takahito Nakajima",
title = "{MPI\slash OpenMP} hybrid parallel algorithm for
resolution of identity second-order
{M{\o}ller--Plesset} perturbation calculation of
analytical energy gradient for massively parallel
multicore supercomputers",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "8",
pages = "489--507",
day = "30",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24701",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:05 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
https://www.math.utah.edu/pub/tex/bib/pvm.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Visscher:2017:SAC,
author = "Koen M. Visscher and C. Ruben Vosmeer and Rosa A.
Luirink and Daan P. Geerke",
title = "A systematic approach to calibrate a transferable
polarizable force field parameter set for primary
alcohols",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "8",
pages = "508--517",
day = "30",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24702",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:05 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Bellafont:2017:PCL,
author = "No{\`e}lia Pueyo Bellafont and Francesc Vi{\~n}es and
Wolfgang Hieringer and Francesc Illas",
title = "Predicting core level binding energies shifts:
Suitability of the projector augmented wave approach as
implemented in {VASP}",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "8",
pages = "518--522",
day = "30",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24704",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:05 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Vines:2017:ESS,
author = "Francesc Vi{\~n}es and Francesc Illas",
title = "Electronic structure of stoichiometric and reduced
{ZnO} from periodic relativistic all electron hybrid
density functional calculations using numeric
atom-centered orbitals",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "8",
pages = "523--529",
day = "30",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24705",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:05 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Lage-Estebanez:2017:RER,
author = "Isabel Lage-Estebanez and Lourdes del Olmo and Rafael
L{\'o}pez and Jos{\'e} Manuel Garc{\'\i}a de la Vega",
title = "The role of errors related to {DFT} methods in
calculations involving ion pairs of ionic liquids",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "8",
pages = "530--540",
day = "30",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24707",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:05 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Xie:2017:SNU,
author = "Yang Xie and Jinyong Ying and Dexuan Xie",
title = "Software News and Updates: {SMPBS}: {Web} server for
computing biomolecular electrostatics using finite
element solvers of size modified {Poisson--Boltzmann}
equation",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "8",
pages = "541--552",
day = "30",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24703",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:05 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Sieradzan:2017:SNU,
author = "Adam K. Sieradzan and Rafa{\l} Jakubowski",
title = "Software News and Updates: Introduction of steered
molecular dynamics into {UNRES} coarse-grained
simulations package",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "8",
pages = "553--562",
day = "30",
month = mar,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24685",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:05 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVi,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 9",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "9",
pages = "i--i",
day = "5",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24771",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:05 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIi,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "9",
pages = "563--567",
day = "5",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24612",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:05 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Hu:2017:PES,
author = "Zhubin Hu and Bin Zhou and Zhenrong Sun and Haitao
Sun",
title = "Prediction of excited-state properties of oligoacene
crystals using polarizable continuum model-tuned
range-separated hybrid functional approach",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "9",
pages = "569--575",
day = "5",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24736",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:05 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{vonRudorff:2017:CSP,
author = "Guido F. von Rudorff and Tobias Watermann and
Xiang-Yang Guo and Daniel Sebastiani",
title = "Conformational Space of a Polyphilic Molecule with a
Fluorophilic Side Chain Integrated in a {DPPC}
Bilayer",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "9",
pages = "576--583",
day = "5",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24711",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:05 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Li:2017:DTE,
author = "Lin Li and Arghya Chakravorty and Emil Alexov",
title = "{DelPhiForce}, a tool for electrostatic force
calculations: Applications to macromolecular binding",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "9",
pages = "584--593",
day = "5",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24715",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:05 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Wang:2017:ARS,
author = "Chao Wang and Yizhong Yuan and Xiaohui Tian",
title = "Assessment of range-separated exchange functionals and
nonempirical functional tuning for calculating the
static second hyperpolarizabilities of
streptocyanines",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "9",
pages = "594--600",
day = "5",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24716",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:05 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Witzke:2017:APP,
author = "Sarah Witzke and Nanna Holmgaard List and J{\'o}gvan
Magnus Haugaard Olsen and Casper Steinmann and Michael
Petersen and Maarten T. P. Beerepoot and Jacob
Kongsted",
title = "An averaged polarizable potential for multiscale
modeling in phospholipid membranes",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "9",
pages = "601--611",
day = "5",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24718",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:05 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Gao:2017:TSC,
author = "Jingyuan Gao and Wenliang Li and Jingping Zhang",
title = "Theoretical simulation of {CO$_2$} capture in organic
cage impregnated with polyoxometalates",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "9",
pages = "612--619",
day = "5",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24721",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:05 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Esser:2017:AFP,
author = "Marc Esser and Stefan Maintz and Richard Dronskowski",
title = "Automated first-principles mapping for phase-change
materials",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "9",
pages = "620--628",
day = "5",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24724",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:05 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Lesch:2017:SNU,
author = "Volker Lesch and Diddo Diddens and Carlos E. S.
Bernardes and Benjamin Golub and Alain Dequidt and
Veronika Zeindlhofer and Marcello Sega and Christian
Schr{\"o}der",
title = "Software News and Updates: {ForConX}: a forcefield
conversion tool based on {XML}",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "9",
pages = "629--638",
day = "5",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24708",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Feb 20 11:51:05 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVj,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 10",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "10",
pages = "i--i",
day = "15",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24773",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIj,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "10",
pages = "639--644",
day = "15",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24548",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Jafari:2017:RER,
author = "Mina Jafari and Paul M. Zimmerman",
title = "Reliable and efficient reaction path and transition
state finding for surface reactions with the growing
string method",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "10",
pages = "645--658",
day = "15",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24720",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Martins-Costa:2017:RMN,
author = "Marilia T. C. Martins-Costa and Manuel F.
Ruiz-L{\'o}pez",
title = "Reaching multi-nanosecond timescales in combined
{QM\slash MM} molecular dynamics simulations through
parallel horsetail sampling",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "10",
pages = "659--668",
day = "15",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24723",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ohno:2017:GEI,
author = "Koichi Ohno and Naoki Kishimoto and Takeaki Iwamoto
and Hiroko Satoh",
title = "Global exploration of isomers and isomerization
channels on the quantum chemical potential energy
surface of {H$_3$CNO$_3$}",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "10",
pages = "669--687",
day = "15",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24732",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Miriyala:2017:DNC,
author = "Vijay Madhav Miriyala and Jan {\v{R}}ez{\'a}{\v{c}}",
title = "Description of non-covalent interactions in {SCC-DFTB}
methods",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "10",
pages = "688--697",
day = "15",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24725",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Partovi-Azar:2017:TDD,
author = "Pouya Partovi-Azar and Payam Kaghazchi",
title = "Time-dependent density functional theory study on
direction-dependent electron and hole transfer
processes in molecular systems",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "10",
pages = "698--703",
day = "15",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24730",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Andoh:2017:EAP,
author = "Yoshimichi Andoh and Noriyuki Yoshii and Atsushi
Yamada and Susumu Okazaki",
title = "Evaluation of atomic pressure in the multiple
time-step integration algorithm",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "10",
pages = "704--713",
day = "15",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24731",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Margreitter:2017:UPC,
author = "Christian Margreitter and Maria M. Reif and Chris
Oostenbrink",
title = "Update on phosphate and charged post-translationally
modified amino acid parameters in the {GROMOS} force
field",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "10",
pages = "714--720",
day = "15",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24733",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Yu:2017:PDS,
author = "Xiaojuan Yu and Hua Hou and Baoshan Wang",
title = "Prediction on dielectric strength and boiling point of
gaseous molecules for replacement of {SF$_6$}",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "10",
pages = "721--729",
day = "15",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24741",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Yuan:2017:VWH,
author = "Kun Yuan and Rui-Sheng Zhao and Jia-Jia Zheng and Hong
Zheng and Shigeru Nagase and Sheng-Dun Zhao and Yan-Zhi
Liu and Xiang Zhao",
title = "{Van der Waals} heterogeneous layer-layer carbon
nanostructures involving {$ \pi \cdots $H-C-C-H$ \cdots
\pi \cdots $H-C-C-H} stacking based on graphene and
graphane sheets",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "10",
pages = "730--739",
day = "15",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24743",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Zhang:2017:EGD,
author = "Baofeng Zhang and Denise Kilburg and Peter Eastman and
Vijay S. Pande and Emilio Gallicchio",
title = "Efficient {Gaussian} density formulation of volume and
surface areas of macromolecules on graphical processing
units",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "10",
pages = "740--752",
day = "15",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24745",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Bernardes:2017:SNU,
author = "Carlos E. S. Bernardes",
title = "Software News and Updates: {AGGREGATES}: Finding
structures in simulation results of solutions",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "10",
pages = "753--765",
day = "15",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24735",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVk,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 11",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "11",
pages = "i--i",
day = "30",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24778",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIk,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "11",
pages = "767--771",
day = "30",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24616",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Yourdkhani:2017:RPN,
author = "Sirous Yourdkhani and Miros{\l}aw Jab{\l}o{\'n}ski",
title = "Revealing the physical nature and the strength of
charge-inverted hydrogen bonds by {SAPT(DFT)}, {MP2},
{SCS-MP2}, {MP2C}, and {CCSD(T)} methods",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "11",
pages = "773--780",
day = "30",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24739",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Vines:2017:SSE,
author = "Francesc Vi{\~n}es and Oriol Lamiel-Garc{\'\i}a and
Kyoung Chul Ko and Jin Yong Lee and Francesc Illas",
title = "Systematic study of the effect of {HSE} functional
internal parameters on the electronic structure and
band gap of a representative set of metal oxides",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "11",
pages = "781--789",
day = "30",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24744",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Harada:2017:CFP,
author = "Ryuhei Harada and Yu Takano and Yasuteru Shigeta",
title = "Common folding processes of mini-proteins: Partial
formations of secondary structures initiate the
immediate protein folding",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "11",
pages = "790--797",
day = "30",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24748",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Zhou:2017:BHH,
author = "Xiaojun Zhou and Fan Wang",
title = "Barrier heights of hydrogen-transfer reactions with
diffusion quantum {Monte Carlo} method",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "11",
pages = "798--806",
day = "30",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24750",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Vega-Vega:2017:MMC,
author = "{\'A}lvaro Vega-Vega and Carmen Barrientos and Antonio
Largo",
title = "Metallic monoboronyl compounds: {Prediction} of their
structure and comparison with the cyanide analogues",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "11",
pages = "807--815",
day = "30",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24752",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Francisco:2017:MAI,
author = "Evelio Francisco and Daniel Men{\'e}ndez Crespo and
Aurora Costales and {\'A}ngel Mart{\'\i}n Pend{\'a}s",
title = "A multipolar approach to the interatomic covalent
interaction energy",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "11",
pages = "816--829",
day = "30",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24758",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Fought:2017:STE,
author = "Ellie L. Fought and Vaibhav Sundriyal and Masha
Sosonkina and Theresa L. Windus",
title = "Saving time and energy with oversubscription and
semi-direct {M{\o}ller--Plesset} second order
perturbation methods",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "11",
pages = "830--841",
day = "30",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24756",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Kaliman:2017:SNU,
author = "Ilya A. Kaliman and Anna I. Krylov",
title = "Software News and Updates: New algorithm for tensor
contractions on multi-core {CPUs}, {GPUs}, and
accelerators enables {CCSD} and {EOM-CCSD} calculations
with over 1000 basis functions on a single compute
node",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "11",
pages = "842--853",
day = "30",
month = apr,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24713",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:51 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVl,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 12",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "12",
pages = "i--i",
day = "5",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24787",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:52 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIl,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "12",
pages = "855--859",
day = "5",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24552",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:52 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Gross:2017:MAI,
author = "Lynn Gro{\ss} and Marc Philipp Bahlke and Torben
Steenbock and Christian Klinke and Carmen Herrmann",
title = "Modeling adsorbate-induced property changes of carbon
nanotubes",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "12",
pages = "861--868",
day = "5",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24760",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:52 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Dasgupta:2017:SGH,
author = "Saswata Dasgupta and John M. Herbert",
title = "Standard grids for high-precision integration of
modern density functionals: {SG-2} and {SG-3}",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "12",
pages = "869--882",
day = "5",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24761",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:52 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Orenha:2017:HCM,
author = "Renato Pereira Orenha and R{\'e}gis Tadeu Santiago and
Roberto Luiz Andrade Haiduke and S{\'e}rgio Emanuel
Galembeck",
title = "How computational methods and relativistic effects
influence the study of chemical reactions involving
{Ru--NO} complexes?",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "12",
pages = "883--891",
day = "5",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24762",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:52 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Koput:2017:IPEb,
author = "Jacek Koput",
title = "Ab initio potential energy surface and
vibration-rotation energy levels of sulfur dioxide",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "12",
pages = "892--900",
day = "5",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24765",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:52 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Surakhot:2017:TRR,
author = "Yaowarat Surakhot and Viktor Laszlo and Chirawat
Chitpakdee and Vinich Promarak and Taweesak Sudyoadsuk
and Nawee Kungwan and Tim Kowalczyk and Stephan Irle
and Siriporn Jungsuttiwong",
title = "Theoretical rationalization for reduced charge
recombination in bulky carbazole-based sensitizers in
solar cells",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "12",
pages = "901--909",
day = "5",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24751",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:52 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Matsuzaki:2017:OCS,
author = "Rei Matsuzaki and Satoshi Yabushita",
title = "Optimization of complex {Slater}-type functions with
analytic derivative methods for describing
photoionization differential cross sections",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "12",
pages = "910--925",
day = "5",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24766",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:52 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Raskovalov:2017:SNU,
author = "Anton Raskovalov",
title = "Software News and Updates: a new extension of
classical molecular dynamics: an electron transfer
algorithm",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "12",
pages = "926--932",
day = "5",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24755",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:52 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Hogan:2017:ECC,
author = "Simon W. L. Hogan and Tanja van Mourik",
title = "Erratum: Corrigendum: {Competition between Hydrogen
and Halogen Bonding in Halogenated 1-Methyluracil:Water
Systems}",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "12",
pages = "933--933",
day = "5",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24759",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:52 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Hogan:2016:CBH}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVm,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 13",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "13",
pages = "i--i",
day = "15",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24797",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:52 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIm,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "13",
pages = "935--939",
day = "15",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24620",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:52 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Nguyen:2017:ARR,
author = "Duc D. Nguyen and Bao Wang and Guo-Wei Wei",
title = "Accurate, robust, and reliable calculations of
{Poisson--Boltzmann} binding energies",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "13",
pages = "941--948",
day = "15",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24757",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:52 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Holmes:2017:CSS,
author = "Sean T. Holmes and Shi Bai and Robbie J. Iuliucci and
Karl T. Mueller and Cecil Dybowski",
title = "Calculations of solid-state {$^{43}$Ca} {NMR}
parameters: a comparison of periodic and cluster
approaches and an evaluation of {DFT} functionals",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "13",
pages = "949--956",
day = "15",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24763",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:52 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Jara-Cortes:2017:CBE,
author = "Jes{\'u}s Jara-Cort{\'e}s and Jos{\'e} Manuel
Guevara-Vela and {\'A}ngel Mart{\'\i}n Pend{\'a}s and
Jes{\'u}s Hern{\'a}ndez-Trujillo",
title = "Chemical bonding in excited states: Energy transfer
and charge redistribution from a real space
perspective",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "13",
pages = "957--970",
day = "15",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24769",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:52 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Shen:2017:ECC,
author = "Hujun Shen and Mingsen Deng and Yachao Zhang",
title = "Extension of {CAVS} coarse-grained model to
phospholipid membranes: the importance of
electrostatics",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "13",
pages = "971--980",
day = "15",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24770",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:52 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{deLange:2017:TDD,
author = "Jurgens Hendrik de Lange and Ignacy Cukrowski",
title = "Toward deformation densities for intramolecular
interactions without radical reference states using the
fragment, atom, localized, delocalized, and interatomic
{(FALDI)} charge density decomposition scheme",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "13",
pages = "981--997",
day = "15",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24772",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:52 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{DiTommaso:2017:TAP,
author = "Stefania {Di Tommaso} and Diane Bousquet and Delphine
Moulin and Fr{\'e}d{\'e}ric Baltenneck and Priscilla
Riva and Herv{\'e} David and Aziz Fadli and
J{\'e}r{\^o}me Gomar and Ilaria Ciofini and Carlo
Adamo",
title = "Theoretical approaches for predicting the color of
rigid dyes in solution",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "13",
pages = "998--1004",
day = "15",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24774",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:52 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Fletcher:2017:FTP,
author = "Timothy L. Fletcher and Paul L. A. Popelier",
title = "{FFLUX}: Transferability of polarizable
machine-learned electrostatics in peptide chains",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "13",
pages = "1005--1014",
day = "15",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24775",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:52 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:E,
author = "Anonymous",
title = "Erratum",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "13",
pages = "1015--1015",
day = "15",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24777",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 31 06:48:52 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVn,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 14",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "14",
pages = "i--i",
day = "30",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24808",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:01 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIn,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "14",
pages = "1017--1021",
day = "30",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24556",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:01 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Krausbeck:2017:SAF,
author = "Florian Krausbeck and Jan-Grimo Sobez and Markus
Reiher",
title = "Stabilization of activated fragments by shell-wise
construction of an embedding environment",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "14",
pages = "1023--1038",
day = "30",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24749",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:01 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Volpi:2017:SCC,
author = "Riccardo Volpi and Mathieu Linares",
title = "Study of the cold charge transfer state separation at
the {TQ1\slash PC$_{71}$ BM} interface",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "14",
pages = "1039--1048",
day = "30",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24776",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:01 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Jerbi:2017:CSR,
author = "Jih{\`e}ne Jerbi and Michael Springborg",
title = "Computational study of the reactivity of cytosine
derivatives",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "14",
pages = "1049--1056",
day = "30",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24781",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:01 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Wang:2017:NIM,
author = "Changhao Wang and Li Xiao and Ray Luo",
title = "Numerical interpretation of molecular surface field in
dielectric modeling of solvation",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "14",
pages = "1057--1070",
day = "30",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24782",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:01 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Rubez:2017:GAI,
author = "Ga{\"e}tan Rubez and Jean-Matthieu Etancelin and
Xavier Vigouroux and Michael Krajecki and Jean-Charles
Boisson and Eric H{\'e}non",
title = "{GPU} accelerated implementation of {NCI} calculations
using promolecular density",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "14",
pages = "1071--1083",
day = "30",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24786",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:01 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Savarese:2017:CPT,
author = "Marika Savarese and Umberto Raucci and Ryoichi Fukuda
and Carlo Adamo and Masahiro Ehara and Nadia Rega and
Ilaria Ciofini",
title = "Comparing the performance of {TD-DFT} and {SAC-CI}
methods in the description of excited states potential
energy surfaces: an excited state proton transfer
reaction as case study",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "14",
pages = "1084--1092",
day = "30",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24780",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:01 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ly:2017:DFT,
author = "Uyen Q. Ly and My-Phuong Pham and Maurice J. Marks and
Thanh N. Truong",
title = "Density functional theory study of mechanism of
epoxy-carboxylic acid curing reaction",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "14",
pages = "1093--1102",
day = "30",
month = may,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24779",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:01 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVo,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 15",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "15",
pages = "i--i",
day = "5",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24823",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVp,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 15",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "15",
pages = "ii--ii",
day = "5",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24824",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIo,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "15",
pages = "1103--1110",
day = "5",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24624",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Hirst:2017:ISB,
author = "Jonathan Hirst and Wonpil Im and Joan-Emma Shea",
title = "Introduction: Simulating Biomolecules: {Festschrift}
to commemorate the 60th birthday of {Charles L. Brooks
III}",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "15",
pages = "1111--1113",
day = "5",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24790",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Jo:2017:RCG,
author = "Sunhwan Jo and Xi Cheng and Jumin Lee and Seonghoon
Kim and Sang-Jun Park and Dhilon S. Patel and Andrew
H. Beaven and Kyu Il Lee and Huan Rui and Soohyung Park
and Hui Sun Lee and Beno{\^\i}t Roux and Alexander
D. {MacKerell, Jr.} and Jeffrey B. Klauda and Yifei Qi
and Wonpil Im",
title = "Review: {CHARMM--GUI} 10 years for biomolecular
modeling and simulation",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "15",
pages = "1114--1124",
day = "5",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24660",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Sesmero:2017:MSD,
author = "Ester Sesmero and Jodian A. Brown and Ian F. Thorpe",
title = "Molecular simulations to delineate functional
conformational transitions in the {HCV} polymerase",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "15",
pages = "1125--1137",
day = "5",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24662",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Dickson:2017:OAS,
author = "Alex Dickson and Christopher T. Bailey and John
Karanicolas",
title = "Optimal allosteric stabilization sites using contact
stabilization analysis",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "15",
pages = "1138--1146",
day = "5",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24517",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Xu:2017:FEL,
author = "You Xu and Alessandra Villa and Lennart Nilsson",
title = "The free energy of locking a ring: Changing a
deoxyribonucleoside to a locked nucleic acid",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "15",
pages = "1147--1157",
day = "5",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24692",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Mohammadiarani:2017:IMP,
author = "Hossein Mohammadiarani and Harish Vashisth",
title = "Insulin mimetic peptide {S371} folds into a helical
structure",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "15",
pages = "1158--1166",
day = "5",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24746",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Mori:2017:CCU,
author = "Yoshiharu Mori and Yuko Okamoto",
title = "Conformational changes of ubiquitin under high
pressure conditions: a pressure simulated tempering
molecular dynamics study",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "15",
pages = "1167--1173",
day = "5",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24767",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Huang:2017:EBE,
author = "Qi Huang and Jocelyn M. Rodgers and Russell J. Hemley
and Toshiko Ichiye",
title = "Extreme biophysics: Enzymes under pressure",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "15",
pages = "1174--1182",
day = "5",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24737",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Jia:2017:EMI,
author = "Zhe Jia and Christine Ackroyd and Tingting Han and
Vibhor Agrawal and Yinling Liu and Kenneth Christensen
and Brian Dominy",
title = "Effects from metal ion in tumor endothelial marker 8
and anthrax protective antigen: {BioLayer
Interferometry} experiment and molecular dynamics
simulation study",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "15",
pages = "1183--1190",
day = "5",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24768",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Myers:2017:PLP,
author = "Christopher G. Myers and B. Montgomery Pettitt",
title = "Phage-like packing structures with mean field sequence
dependence",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "15",
pages = "1191--1197",
day = "5",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24727",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Harris:2017:CCF,
author = "Robert C. Harris and Nanjie Deng and Ronald M. Levy
and Ryosuke Ishizuka and Nobuyuki Matubayasi",
title = "Computing conformational free energy differences in
explicit solvent: an efficient thermodynamic cycle
using an auxiliary potential and a free energy
functional constructed from the end points",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "15",
pages = "1198--1208",
day = "5",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24668",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Sakkal:2017:PCB,
author = "Leon A. Sakkal and Kyle Z. Rajkowski and Roger S.
Armen",
title = "Prediction of consensus binding mode geometries for
related chemical series of positive allosteric
modulators of adenosine and muscarinic acetylcholine
receptors",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "15",
pages = "1209--1228",
day = "5",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24728",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Gao:2017:IFP,
author = "Cen Gao and Jeremy Desaphy and Michal Vieth",
title = "Are induced fit protein conformational changes caused
by ligand-binding predictable? {A} molecular dynamics
investigation",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "15",
pages = "1229--1237",
day = "5",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24714",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Raman:2017:ERF,
author = "E. Prabhu Raman and Sirish Kaushik Lakkaraju and
Rajiah Aldrin Denny and Alexander D. MacKerell Jr",
title = "Estimation of relative free energies of binding using
pre-computed ensembles based on the single-step free
energy perturbation and the site-identification by
ligand competitive saturation approaches",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "15",
pages = "1238--1251",
day = "5",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24522",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Tonddast-Navaei:2017:ICP,
author = "Sam Tonddast-Navaei and Bharath Srinivasan and Jeffrey
Skolnick",
title = "On the importance of composite protein multiple ligand
interactions in protein pockets",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "15",
pages = "1252--1259",
day = "5",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24523",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ellis:2017:CDC,
author = "Christopher R. Ellis and Cheng-Chieh Tsai and Fang-Yu
Lin and Jana Shen",
title = "Conformational dynamics of cathepsin {D} and binding
to a small-molecule {BACE1} inhibitor",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "15",
pages = "1260--1269",
day = "5",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24719",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Wei:2017:RSA,
author = "Shuai Wei and Charles L. {Brooks III} and Aaron T.
Frank",
title = "A rapid solvent accessible surface area estimator for
coarse grained molecular simulations",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "15",
pages = "1270--1274",
day = "5",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24709",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Felberg:2017:POS,
author = "Lisa E. Felberg and David H. Brookes and Eng-Hui Yap
and Elizabeth Jurrus and Nathan A. Baker and Teresa
Head-Gordon",
title = "{PB-AM}: an open-source, fully analytical linear
{Poisson--Boltzmann} solver",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "15",
pages = "1275--1282",
day = "5",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24528",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVq,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 16",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "16",
pages = "i--i",
day = "15",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24825",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVr,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 16",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "16",
pages = "ii--ii",
day = "15",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24826",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIp,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "16",
pages = "1283--1290",
day = "15",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24560",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Goh:2017:RDL,
author = "Garrett B. Goh and Nathan O. Hodas and Abhinav
Vishnu",
title = "Review: Deep learning for computational chemistry",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "16",
pages = "1291--1307",
day = "15",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24764",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Dutagaci:2017:HDG,
author = "Bercem Dutagaci and Maryam Sayadi and Michael Feig",
title = "Heterogeneous dielectric generalized {Born} model with
a {van der Waals} term provides improved association
energetics of membrane-embedded transmembrane helices",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "16",
pages = "1308--1320",
day = "15",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24691",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Bazzoli:2017:SHB,
author = "Andrea Bazzoli and John Karanicolas",
title = "``{Solvent} hydrogen-bond occlusion'': a new model of
polar desolvation for biomolecular energetics",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "16",
pages = "1321--1331",
day = "15",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24740",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Lee:2017:OGI,
author = "Kuo Hao Lee and Jianhan Chen",
title = "Optimization of the {GBMV2} implicit solvent force
field for accurate simulation of protein conformational
equilibria",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "16",
pages = "1332--1341",
day = "15",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24734",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Olson:2017:MIF,
author = "Mark A. Olson and Michael S. Lee and In-Chul Yeh",
title = "Membrane insertion of fusion peptides from {Ebola} and
{Marburg} viruses studied by replica-exchange molecular
dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "16",
pages = "1342--1352",
day = "15",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24717",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Song:2017:SDI,
author = "Bin Song and Nathaniel Charest and Herbert Alexander
Morriss-Andrews and Valeria Molinero and Joan-Emma
Shea",
title = "Systematic derivation of implicit solvent models for
the study of polymer collapse",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "16",
pages = "1353--1361",
day = "15",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24754",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Husseini:2017:CIS,
author = "Fouad S. Husseini and David Robinson and Neil T. Hunt
and Anthony W. Parker and Jonathan D. Hirst",
title = "Computing infrared spectra of proteins using the
exciton model",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "16",
pages = "1362--1375",
day = "15",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24674",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Kearns:2017:CCF,
author = "Fiona L. Kearns and Phillip S. Hudson and Henry L.
Woodcock and Stefan Boresch",
title = "Computing converged free energy differences between
levels of theory via nonequilibrium work methods:
Challenges and opportunities",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "16",
pages = "1376--1388",
day = "15",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24706",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Sinha:2017:CEF,
author = "Sudipta Kumar Sinha and Mohit Mehta and Sandeep
Patel",
title = "A charge equilibration formalism for treating charge
transfer effects in {MD} simulations: Application to
water clusters",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "16",
pages = "1389--1409",
day = "15",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24789",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Jung:2017:MPM,
author = "Jaewoon Jung and Yuji Sugita",
title = "Multiple program\slash multiple data molecular
dynamics method with multiple time step integrator for
large biological systems",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "16",
pages = "1410--1418",
day = "15",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24511",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Johnston:2017:SDA,
author = "Travis Johnston and Boyu Zhang and Adam Liwo and
Silvia Crivelli and Michela Taufer",
title = "In situ data analytics and indexing of protein
trajectories",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "16",
pages = "1419--1430",
day = "15",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24729",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Hurd:2017:QMS,
author = "Catherine A. Hurd and Nicholas A. Besley and David
Robinson",
title = "A {QM\slash MM} study of the nature of the entatic
state in plastocyanin",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "16",
pages = "1431--1437",
day = "15",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24666",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ng:2017:RFT,
author = "Cathy Ng and Padmavathy Nandha Premnath and Olgun
Guvench",
title = "Rigidity and flexibility in the tetrasaccharide linker
of proteoglycans from atomic-resolution molecular
simulation",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "16",
pages = "1438--1446",
day = "15",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24738",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Miyashita:2017:FFC,
author = "Osamu Miyashita and Chigusa Kobayashi and Takaharu
Mori and Yuji Sugita and Florence Tama",
title = "Flexible fitting to cryo-{EM} density map using
ensemble molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "16",
pages = "1447--1461",
day = "15",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24785",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ward:2017:EHR,
author = "Michael D. Ward and Shivangi Nangia and Eric R. May",
title = "Evaluation of the hybrid resolution {PACE} model for
the study of folding, insertion, and pore formation of
membrane associated peptides",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "16",
pages = "1462--1471",
day = "15",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24694",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Starek:2017:GEV,
author = "Greg Starek and J. Alfredo Freites and Simon
Bern{\`e}che and Douglas J. Tobias",
title = "Gating energetics of a voltage-dependent {K$^+$}
channel pore domain",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "16",
pages = "1472--1478",
day = "15",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24742",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Bandara:2017:ESS,
author = "Asanga Bandara and Afra Panahi and George A.
Pantelopulos and John E. Straub",
title = "Exploring the structure and stability of cholesterol
dimer formation in multicomponent lipid bilayers",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "16",
pages = "1479--1488",
day = "15",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24516",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:02 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVs,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 17",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "17",
pages = "i--i",
day = "30",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24834",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:03 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIq,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "17",
pages = "1489--1494",
day = "30",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24628",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:03 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Suess:2017:QCC,
author = "Christian J. Suess and Jonathan D. Hirst and Nicholas
A. Besley",
title = "Quantum chemical calculations of tryptophan heme
electron and excitation energy transfer rates in
myoglobin",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "17",
pages = "1495--1502",
day = "30",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24793",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:03 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Tachikawa:2017:EZP,
author = "Hiroto Tachikawa",
title = "Effects of zero point vibration on the reaction
dynamics of water dimer cations following ionization",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "17",
pages = "1503--1508",
day = "30",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24783",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:03 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Sancho-Garcia:2017:DRU,
author = "Juan Carlos Sancho-Garc{\'\i}a and {\'A}ngel Jos{\'e}
P{\'e}rez-Jim{\'e}nez and Marika Savarese and {\'E}ric
Br{\'e}mond and Carlo Adamo",
title = "Determining the role of the underlying
orbital-dependence of {PBE0-DH} and {PBE-QIDH}
double-hybrid density functionals",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "17",
pages = "1509--1514",
day = "30",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24788",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:03 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Pohl:2017:OSF,
author = "Vincent Pohl and Gunter Hermann and Jean Christophe
Tremblay",
title = "An open-source framework for analyzing {$N$}-electron
dynamics. {I}. {Multideterminantal} wave functions",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "17",
pages = "1515--1527",
day = "30",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24792",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:03 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Yang:2017:ERV,
author = "Chong Yang and Andreas Dreuw",
title = "Evaluation of the restricted virtual space
approximation in the algebraic-diagrammatic
construction scheme for the polarization propagator to
speed-up excited-state calculations",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "17",
pages = "1528--1537",
day = "30",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24794",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:03 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{deVries:2017:FAG,
author = "Sjoerd J. de Vries and Martin Zacharias",
title = "Fast and accurate grid representations for atom-based
docking with partner flexibility",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "17",
pages = "1538--1546",
day = "30",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24795",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:03 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Opletal:2017:RMC,
author = "George Opletal and Timothy C. Petersen and Amanda S.
Barnard and Salvy P. Russo",
title = "On reverse {Monte Carlo} constraints and model
reproduction",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "17",
pages = "1547--1551",
day = "30",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24799",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:03 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Dieterich:2017:SNU,
author = "Johannes M. Dieterich and William C. Witt and Emily A.
Carter",
title = "Software News and Updates: {libKEDF}: an accelerated
library of kinetic energy density functionals",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "17",
pages = "1552--1559",
day = "30",
month = jun,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24806",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:03 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVt,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 18",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "18",
pages = "i--i",
day = "5",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24840",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:03 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIr,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "18",
pages = "1561--1565",
day = "5",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24564",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:03 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Hirano:2017:PAC,
author = "Kenji Hirano and Hiroshi Nakano and Yoshihide Nakao
and Hirofumi Sato and Shigeyoshi Sakaki",
title = "Photo absorption of $p$-coumaric acid in aqueous
solution: {RISM--SCF--SEDD} theory approach",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "18",
pages = "1567--1573",
day = "5",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24784",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:03 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Lin:2017:TID,
author = "Zhifeng Lin and Tian Lu and Xun-Lei Ding",
title = "A theoretical investigation on doping superalkali for
triggering considerable nonlinear optical properties of
{Si$_{12}$ C$_{12}$} nanostructure",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "18",
pages = "1574--1582",
day = "5",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24796",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:03 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ferguson:2017:BBA,
author = "Andrew L. Ferguson",
title = "{BayesWHAM}: a {Bayesian} approach for free energy
estimation, reweighting, and uncertainty quantification
in the weighted histogram analysis method",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "18",
pages = "1583--1605",
day = "5",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24800",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:03 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Kumar:2017:CBD,
author = "Anand Kumar and Miquel Duran and Miquel Sol{\`a}",
title = "Is coronene better described by {Clar}'s aromatic {$
\pi $}-sextet model or by the {AdNDP} representation?",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "18",
pages = "1606--1611",
day = "5",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24801",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:03 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Gillet:2017:TER,
author = "Natacha Gillet and Bernard L{\'e}vy and Vicent Moliner
and Isabelle Demachy and Aur{\'e}lien de la Lande",
title = "Theoretical estimation of redox potential of
biological quinone cofactors",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "18",
pages = "1612--1621",
day = "5",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24802",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:03 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Mahajan:2017:JBP,
author = "Swapnil Mahajan and Yves-Henri Sanejouand",
title = "Jumping between protein conformers using normal
modes",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "18",
pages = "1622--1630",
day = "5",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24803",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:03 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Pirojsirikul:2017:CQM,
author = "Teerapong Pirojsirikul and Andreas W. G{\"o}tz and
John Weare and Ross C. Walker and Karol Kowalski and
Marat Valiev",
title = "Combined quantum-mechanical molecular mechanics
calculations with {NWChem} and {AMBER}: {Excited} state
properties of green fluorescent protein chromophore
analogue in aqueous solution",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "18",
pages = "1631--1639",
day = "5",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24804",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:03 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Szczepanik:2017:RLR,
author = "Dariusz W. Szczepanik and Miquel Sol{\`a} and Marcin
Andrzejak and Barbara Pawe{\l}ek and Justyna
Dominikowska and Mercedes Kuku{\l}ka and Karol Dyduch
and Tadeusz M. Krygowski and Halina Szatylowicz",
title = "The role of the long-range exchange corrections in the
description of electron delocalization in aromatic
species",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "18",
pages = "1640--1654",
day = "5",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24805",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:03 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVu,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 19",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "19",
pages = "i--i",
day = "15",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24852",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:04 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIs,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "19",
pages = "1655--1659",
day = "15",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24632",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:04 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Munoz-Castro:2017:FSB,
author = "Alvaro Mu{\~n}oz-Castro and R. Bruce King",
title = "On the formation of smaller $p$-block endohedral
fullerenes: Bonding analysis in the {E@C$_{20}$ (E =
Si, Ge, Sn, Pb)} series from relativistic {DFT}
calculations",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "19",
pages = "1661--1667",
day = "15",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24809",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:04 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Yanez:2017:FFG,
author = "Osvaldo Ya{\~n}ez and Alejandro V{\'a}squez-Espinal
and Diego Inostroza and Lina Ruiz and Ricardo Pino-Rios
and William Tiznado",
title = "A {Fukui} function-guided genetic algorithm.
{Assessment} on structural prediction of {Si$_n$ ($ n =
12$--$ 20$)} clusters",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "19",
pages = "1668--1677",
day = "15",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24810",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:04 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Liu:2017:AFD,
author = "Kuan-Yu Liu and Jie Liu and John M. Herbert",
title = "Accuracy of finite-difference harmonic frequencies in
density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "19",
pages = "1678--1684",
day = "15",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24811",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:04 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Nozaki:2017:CDA,
author = "Daijiro Nozaki and Wolf Gero Schmidt",
title = "Current density analysis of electron transport through
molecular wires in open quantum systems",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "19",
pages = "1685--1692",
day = "15",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24812",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:04 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Schieschke:2017:CFD,
author = "Nils Schieschke and Roberto {Di Remigio} and Luca
Frediani and Johannes Heuser and Sebastian
H{\"o}fener",
title = "Combining frozen-density embedding with the
conductor-like screening model using {Lagrangian}
techniques for response properties",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "19",
pages = "1693--1703",
day = "15",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24813",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:04 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Remya:2017:TEB,
author = "Premaja R. Remya and Cherumuttathu H. Suresh",
title = "Theoretical evidence for bond stretch isomerism in
{Grubbs} olefin metathesis",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "19",
pages = "1704--1711",
day = "15",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24814",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:04 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Papp:2017:TIN,
author = "Tamara Papp and L{\'a}szl{\'o} Koll{\'a}r and
Tam{\'a}s K{\'e}gl",
title = "Theoretical insights into the nature of {Pt--Sn} bond:
{Reevaluating} the bonding\slash back-bonding
properties of trichlorostannate with comparison to the
cyano ligand",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "19",
pages = "1712--1726",
day = "15",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24815",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:04 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Shah:2017:SNU,
author = "Jindal K. Shah and Eliseo Marin-Rimoldi and Ryan
Gotchy Mullen and Brian P. Keene and Sandip Khan and
Andrew S. Paluch and Neeraj Rai and Lucienne L.
Romanielo and Thomas W. Rosch and Brian Yoo and Edward
J. Maginn",
title = "Software News and Updates: {Cassandra}: an open source
{Monte Carlo} package for molecular simulation",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "19",
pages = "1727--1739",
day = "15",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24807",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:04 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVv,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 20",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "20",
pages = "i--i",
day = "30",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24860",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:04 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIt,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "20",
pages = "1741--1745",
day = "30",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24568",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:04 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Gamez:2017:ADF,
author = "Jos{\'e} A. G{\'a}mez and Markus H{\"o}lscher and
Walter Leitner",
title = "On the applicability of density functional theory to
manganese-based complexes with catalytic activity
toward water oxidation",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "20",
pages = "1747--1751",
day = "30",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24819",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:04 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Witte:2017:CNO,
author = "Matthias Witte and Martin Rohrm{\"u}ller and Uwe
Gerstmann and Gerald Henkel and Wolf Gero Schmidt and
Sonja Herres-Pawlis",
title = "{[Cu$_6$ (NGuaS)$_6$]$^{2+}$} and its oxidized and
reduced derivatives: Confining electrons on a torus",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "20",
pages = "1752--1761",
day = "30",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24798",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:04 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Papp:2017:FFI,
author = "D{\'o}ra Papp and Petra Rov{\'o} and Imre J{\'a}kli
and Attila G. Cs{\'a}sz{\'a}r and Andr{\'a}s Perczel",
title = "Four faces of the interaction between ions and
aromatic rings",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "20",
pages = "1762--1773",
day = "30",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24816",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:04 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Mezey:2017:ASP,
author = "Paul G. Mezey and Zoltan Antal",
title = "An alternative to the {``Star Path''} enhancement of
the {ADMA} linear scaling method for protein modeling",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "20",
pages = "1774--1779",
day = "30",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24817",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:04 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Tsipis:2017:EPR,
author = "Athanassios C. Tsipis",
title = "Exploring possible reaction pathways for the o-atom
transfer reactions to unsaturated substrates catalyzed
by a {[Ni-NO$_2$] [Ni-NO]} redox couple using {DFT}
methods",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "20",
pages = "1780--1788",
day = "30",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24818",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:04 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Rogers:2017:PDM,
author = "Ian L. Rogers and Kevin J. Naidoo",
title = "Producing {DFT\slash MM} enzyme reaction trajectories
from {SCC-DFTB\slash MM} driving forces to probe the
underlying electronics of a glycosyltransferase
reaction",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "20",
pages = "1789--1798",
day = "30",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24820",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:04 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Szefczyk:2017:ESM,
author = "Borys Szefczyk and Dawid Grabarek and El{\.z}bieta
Walczak and Tadeusz Andruni{\'o}w",
title = "Excited-state minima and emission energies of retinal
chromophore analogues: Performance of {CASSCF} and
{CC2} methods as compared with {CASPT2}",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "20",
pages = "1799--1810",
day = "30",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24821",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:04 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Rombouts:2017:QAL,
author = "Jeroen A. Rombouts and Andreas W. Ehlers and Koop
Lammertsma",
title = "A quantitative analysis of light-driven charge
transfer processes using {Voronoi} partitioning of time
dependent {DFT}-derived electron densities",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "20",
pages = "1811--1818",
day = "30",
month = jul,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24822",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:04 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVw,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 21",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "21",
pages = "i--i",
day = "5",
month = aug,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24872",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:05 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIu,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "21",
pages = "1819--1823",
day = "5",
month = aug,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24636",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:05 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Yamaguchi:2017:RRA,
author = "Shigeru Yamaguchi and Takahiro Nishimura and Yuta Hibe
and Masaki Nagai and Hirofumi Sato and Ian Johnston",
title = "Regularized regression analysis of digitized molecular
structures in organic reactions for quantification of
steric effects",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "21",
pages = "1825--1833",
day = "5",
month = aug,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24791",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:05 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Masetti:2017:DMM,
author = "Matteo Masetti and Francesco Musiani and Mattia
Bernetti and Federico Falchi and Andrea Cavalli and
Stefano Ciurli and Maurizio Recanatini",
title = "Development of a multisite model for {Ni(II)} ion in
solution from thermodynamic and kinetic data",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "21",
pages = "1834--1843",
day = "5",
month = aug,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24827",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:05 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Vikramaditya:2017:ARH,
author = "Talapunur Vikramaditya and Shiang-Tai Lin",
title = "Assessing the role of {Hartree--Fock} exchange,
correlation energy and long range corrections in
evaluating ionization potential, and electron affinity
in density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "21",
pages = "1844--1852",
day = "5",
month = aug,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24828",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:05 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Krupicka:2017:TAG,
author = "Martin Krupi{\v{c}}ka and Kantharuban Sivalingam and
Lee Huntington and Alexander A. Auer and Frank Neese",
title = "A toolchain for the automatic generation of computer
codes for correlated wavefunction calculations",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "21",
pages = "1853--1868",
day = "5",
month = aug,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24833",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:05 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Calbo:2017:DCS,
author = "Joaqu{\'\i}n Calbo and Juan C. Sancho-Garc{\'\i}a and
Enrique Ort{\'\i} and Juan Arag{\'o}",
title = "{DLPNO-CCSD(T)} scaled methods for the accurate
treatment of large supramolecular complexes",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "21",
pages = "1869--1878",
day = "5",
month = aug,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24835",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:05 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Kim:2017:SNU,
author = "Seonghoon Kim and Jumin Lee and Sunhwan Jo and Charles
L. {Brooks III} and Hui Sun Lee and Wonpil Im",
title = "Software News and Updates: {CHARMM}-{GUI} ligand
reader and modeler for {CHARMM} force field generation
of small molecules",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "21",
pages = "1879--1886",
day = "5",
month = aug,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24829",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:05 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Cheron:2017:SNU,
author = "Jean-Baptiste Ch{\'e}ron and Martin Zacharias and
Serge Antonczak and S{\'e}bastien Fiorucci",
title = "Software News and Updates: Update of the {ATTRACT}
force field for the prediction of protein--protein
binding affinity",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "21",
pages = "1887--1890",
day = "5",
month = aug,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24836",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:05 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVx,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 22",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "22",
pages = "i--i",
day = "15",
month = aug,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24873",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:05 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIv,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "22",
pages = "1891--1895",
day = "15",
month = aug,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24572",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:05 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{ElKhoury:2017:IES,
author = "L{\'e}a {El Khoury} and Sehr Naseem-Khan and Karolina
Kwapien and Zeina Hobaika and Richard G. Maroun and
Jean-Philip Piquemal and Nohad Gresh",
title = "Importance of explicit smeared lone-pairs in
anisotropic polarizable molecular mechanics. {Torture}
track angular tests for exchange-repulsion and charge
transfer contributions",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "22",
pages = "1897--1920",
day = "15",
month = aug,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24830",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:05 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Harada:2017:SDS,
author = "Ryuhei Harada and Yasuteru Shigeta",
title = "Structural dissimilarity sampling with dynamically
self-guiding selection",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "22",
pages = "1921--1929",
day = "15",
month = aug,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24837",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:05 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Sanchez:2017:RTC,
author = "Hern{\'a}n R. S{\'a}nchez",
title = "Revisiting the thermochemistry of chlorine fluorides",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "22",
pages = "1930--1940",
day = "15",
month = aug,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24838",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:05 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Cheron:2017:ESB,
author = "Nicolas Ch{\'e}ron and Eugene I. Shakhnovich",
title = "Effect of sampling on {BACE-1} ligands binding free
energy predictions via {MM--PBSA} calculations",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "22",
pages = "1941--1951",
day = "15",
month = aug,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24839",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:05 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ghazouani:2017:SCV,
author = "Anis Ghazouani and Jalel M'halla",
title = "Simple computing of the viscosity of water--dioxane
mixtures, according to a fluctuating {SPC\slash
E-I$_h$} interstitial model",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "22",
pages = "1952--1965",
day = "15",
month = aug,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24841",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:05 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Algarra:2017:CIT,
author = "Andr{\'e}s G. Algarra",
title = "Computational insights into the {S$_3$} transfer
reaction: a special case of double group transfer
reaction featuring bicyclically delocalized aromatic
transition state geometries",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "22",
pages = "1966--1973",
day = "15",
month = aug,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24844",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:05 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Jia:2017:SNU,
author = "Zhe Jia and Lin Li and Arghya Chakravorty and Emil
Alexov",
title = "Software News and Updates: Treating ion distribution
with {Gaussian}-based smooth dielectric function in
{DelPhi}",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "22",
pages = "1974--1979",
day = "15",
month = aug,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24831",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:05 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVy,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 23",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "23",
pages = "i--i",
day = "5",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24889",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:06 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIw,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "23",
pages = "1981--1986",
day = "5",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24640",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:06 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Morao:2017:RAA,
author = "Inaki Morao and Dmitri G. Fedorov and Roger Robinson
and Michelle Southey and Andrea Townsend-Nicholson and
Mike J. Bodkin and Alexander Heifetz",
title = "Rapid and accurate assessment of {GPCR}--ligand
interactions using the fragment molecular orbital-based
density-functional tight-binding method",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "23",
pages = "1987--1990",
day = "5",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24850",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:06 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Sun:2017:AVW,
author = "Lei Sun and Li Yang and Ya-Dong Zhang and Qi Shi and
Rui-Feng Lu and Wei-Qiao Deng",
title = "Accurate {van der Waals} force field for gas
adsorption in porous materials",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "23",
pages = "1991--1999",
day = "5",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24832",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:06 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Le:2017:IDL,
author = "Nguyen-Quoc-Khanh Le and Quang-Thai Ho and Yu-Yen Ou",
title = "Incorporating deep learning with convolutional neural
networks and position specific scoring matrices for
identifying electron transport proteins",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "23",
pages = "2000--2006",
day = "5",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24842",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:06 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Huang:2017:EEB,
author = "Ming Huang and Wenjun Huang and Fei Wen and Ronald G.
Larson",
title = "Efficient estimation of binding free energies between
peptides and an {MHC} class {II} molecule using
coarse-grained molecular dynamics simulations with a
weighted histogram analysis method",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "23",
pages = "2007--2019",
day = "5",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24845",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:06 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Tsuneda:2017:LLE,
author = "Takao Tsuneda and Raman K. Singh and Ayako Nakata",
title = "On low-lying excited states of extended
nanographenes",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "23",
pages = "2020--2029",
day = "5",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24846",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:06 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Matsuzaki:2017:CPD,
author = "Rei Matsuzaki and Satoshi Yabushita",
title = "Calculation of photoionization differential cross
sections using complex {Gauss}-type orbitals",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "23",
pages = "2030--2040",
day = "5",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24848",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:06 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Lin:2017:NDC,
author = "I-Hsiang Lin and Yu-Huan Lu and Hsin-Tsung Chen",
title = "Nitrogen-doped {C$_{60}$} as a robust catalyst for
{CO} oxidation",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "23",
pages = "2041--2046",
day = "5",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24851",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:06 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Harger:2017:TOA,
author = "Matthew Harger and Daniel Li and Zhi Wang and Kevin
Dalby and Louis Lagard{\`e}re and Jean-Philip Piquemal
and Jay Ponder and Pengyu Ren",
title = "{Tinker--OpenMM}: Absolute and relative alchemical
free energies using {AMOEBA} on {GPUs}",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "23",
pages = "2047--2055",
day = "5",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24853",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Jul 24 08:31:06 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVz,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 24",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "24",
pages = "i--i",
day = "15",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24901",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:21 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIx,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "24",
pages = "2057--2061",
day = "15",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24576",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:21 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Karton:2017:WDH,
author = "Amir Karton and Nitai Sylvetsky and Jan M. L. Martin",
title = "{W4-17}: a diverse and high-confidence dataset of
atomization energies for benchmarking high-level
electronic structure methods",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "24",
pages = "2063--2075",
day = "15",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24854",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:21 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Diaz:2017:END,
author = "Silvia D{\'\i}az and Mateusz Z. Brela and Soledad
Guti{\'e}rrez-Oliva and Alejandro Toro-Labb{\'e} and
Artur Michalak",
title = "{ETS-NOCV} Decomposition of the Reaction Force: The
{HCN\slash CNH} Isomerization Reaction Assisted by
Water",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "24",
pages = "2076--2087",
day = "15",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24856",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:21 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Evarestov:2017:FPM,
author = "Robert A. Evarestov and Andrei V. Bandura and Vitaly
V. Porsev and Alexey V. Kovalenko",
title = "First-principles modeling of hafnia-based nanotubes",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "24",
pages = "2088--2099",
day = "15",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24849",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:21 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Pang:2017:GAM,
author = "Yujia Pang and Wenliang Li and Jingping Zhang",
title = "Gas adsorption in {Mg}-porphyrin-based porous organic
frameworks: a computational simulation by
first-principles derived force field",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "24",
pages = "2100--2107",
day = "15",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24858",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:21 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Hrsak:2017:OTN,
author = "Dalibor Hr{\v{s}}ak and J{\'o}gvan Magnus Haugaard
Olsen and Jacob Kongsted",
title = "Optimization and transferability of non-electrostatic
repulsion in the polarizable density embedding model",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "24",
pages = "2108--2117",
day = "15",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24859",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:21 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Pedregal:2017:SNU,
author = "Jaime Rodr{\'\i}guez-Guerra Pedregal and Giuseppe
Sciortino and Jordi Guasp and Mart{\'\i} Municoy and
Jean-Didier Mar{\'e}chal",
title = "Software News and Updates: {GaudiMM}: a modular
multi-objective platform for molecular modeling",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "24",
pages = "2118--2126",
day = "15",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24847",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:21 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Steinmann:2017:LEM,
author = "Stephan N. Steinmann and Paul Fleurat-Lessard and
Andreas W. G{\"o}tz and Carine Michel and Rodrigo
Ferreira de Morais and Philippe Sautet",
title = "Letters to the {Editor}: Molecular mechanics models
for the image charge, a comment on {``Including image
charge effects in the molecular dynamics simulations of
molecules on metal surfaces''}",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "24",
pages = "2127--2129",
day = "15",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24861",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:21 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See reply \cite{Corni:2017:LER}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Corni:2017:LER,
author = "Stefano Corni",
title = "Letters to the {Editor}: Reply to {``Molecular
mechanics models for the image charge''}",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "24",
pages = "2130--2133",
day = "15",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24855",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:21 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Steinmann:2017:LEM}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVba,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 25",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "25",
pages = "i--i",
day = "30",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24909",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:22 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIy,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "25",
pages = "2135--2139",
day = "30",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24644",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:22 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Weber:2017:IIR,
author = "Fabian Weber and Emad F. Aziz and Annika Bande",
title = "Interdependence of {ICD} rates in paired quantum dots
on geometry",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "25",
pages = "2141--2150",
day = "30",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24843",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:22 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Campetella:2017:CTE,
author = "Marco Campetella and Federica Maschietto and Mike J.
Frisch and Giovanni Scalmani and Ilaria Ciofini and
Carlo Adamo",
title = "Charge transfer excitations in {TDDFT}: a ghost-hunter
index",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "25",
pages = "2151--2156",
day = "30",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24862",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:22 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Siegbahn:2017:CSC,
author = "Per E. M. Siegbahn and Xichen Li",
title = "Cluster size convergence for the energetics of the
oxygen evolving complex in {PSII}",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "25",
pages = "2157--2160",
day = "30",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24863",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:22 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Namsani:2017:IPS,
author = "Sadanandam Namsani and Bhasker Gahtori and Sushil
Auluck and Jayant K. Singh",
title = "An interaction potential to study the thermal
structure evolution of a thermoelectric material: {$
\beta $-Cu$_2$Se}",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "25",
pages = "2161--2170",
day = "30",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24865",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:22 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Gruden:2017:BDF,
author = "Maja Gruden and Ljubica Andjeklovi{\'c} and
Akkarapattiakal Kuriappan Jissy and Stepan
Stepanovi{\'c} and Matija Zlatar and Qiang Cui and
Marcus Elstner",
title = "Benchmarking density functional tight binding models
for barrier heights and reaction energetics of organic
molecules",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "25",
pages = "2171--2185",
day = "30",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24866",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:22 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Sandhiya:2017:BHH,
author = "Lakshmanan Sandhiya and Hendrik Zipse",
title = "{O--O} bond homolysis in hydrogen peroxide",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "25",
pages = "2186--2192",
day = "30",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24870",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:22 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Kobayashi:2017:SNU,
author = "Chigusa Kobayashi and Jaewoon Jung and Yasuhiro
Matsunaga and Takaharu Mori and Tadashi Ando and Koichi
Tamura and Motoshi Kamiya and Yuji Sugita",
title = "Software News and Updates: {GENESIS 1.1}: a
hybrid-parallel molecular dynamics simulator with
enhanced sampling algorithms on multiple computational
platforms",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "25",
pages = "2193--2206",
day = "30",
month = sep,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24874",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:22 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVbb,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 26",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "26",
pages = "i--i",
day = "5",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24921",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:22 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIz,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "26",
pages = "2207--2211",
day = "5",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24580",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:22 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Suzuki:2017:MMT,
author = "Kimichi Suzuki and Keiji Morokuma and Satoshi Maeda",
title = "Multistructural microiteration technique for geometry
optimization and reaction path calculation in large
systems",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "26",
pages = "2213--2221",
day = "5",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24857",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:22 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Deng:2017:EMC,
author = "Shi Deng and Qiantao Wang and Pengyu Ren",
title = "Estimating and modeling charge transfer from the
{SAPT} induction energy",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "26",
pages = "2222--2231",
day = "5",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24864",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:22 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Rakhi:2017:DSD,
author = "Ramachandran Rakhi and Cherumuttathu H. Suresh",
title = "A {DFT} study on 1,4-dihydro-1,4-azaborinine annulated
linear polyacenes: Absorption spectra, singlet-triplet
energy gap, aromaticity, and {HOMO--LUMO} energy
modulation",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "26",
pages = "2232--2240",
day = "5",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24868",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:22 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Dang:2017:FSW,
author = "Jing-Shuang Dang and Wei-Wei Wang and Jia-Jia Zheng
and Shigeru Nagase and Xiang Zhao",
title = "Formation of {Stone--Wales} edge: Multistep
reconstruction and growth mechanisms of zigzag
nanographene",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "26",
pages = "2241--2247",
day = "5",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24871",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:22 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Bose:2017:IED,
author = "Samik Bose and Debashree Ghosh",
title = "An interaction energy driven biased sampling
technique: a faster route to ionization spectra in
condensed phase",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "26",
pages = "2248--2257",
day = "5",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24875",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:22 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Borpuzari:2017:NNT,
author = "Manash Protim Borpuzari and Rahul Kar",
title = "A new nonempirical tuning scheme with single
self-consistent field calculation: Comparison with
global and {IP}-tuned range-separated functional",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "26",
pages = "2258--2267",
day = "5",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24876",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:22 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Cao:2017:MII,
author = "Shanshan Cao and Haiyan Yuan and Yang Yang and Mang
Wang and Xiaoying Zhang and Jingping Zhang",
title = "Mechanistic investigation inspired ``on water''
reaction for hydrobromic acid-catalyzed
{Friedel--Crafts}-type reaction of $ \beta $-naphthol
and formaldehyde",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "26",
pages = "2268--2275",
day = "5",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24877",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:22 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Lucke:2017:EPB,
author = "Andreas L{\"u}cke and Uwe Gerstmann and Thomas D.
K{\"u}hne and Wolf G. Schmidt",
title = "Efficient {PAW}-based bond strength analysis for
understanding the {In\slash Si(111)}($ 8 \times 2$)--($
4 \times 1$) phase transition",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "26",
pages = "2276--2282",
day = "5",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24878",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:22 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVbc,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 27",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "27",
pages = "i--i",
day = "15",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25059",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:23 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIba,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "27",
pages = "2283--2287",
day = "15",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24648",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:23 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Yuan:2017:DSM,
author = "Haiyan Yuan and Pin Xiao and Yiying Zheng and Jingping
Zhang",
title = "{DFT} studies on the mechanism of
{Ag$_2$CO$_3$}-catalyzed hydroazidation of unactivated
terminal alkynes with {TMS-N$_3$}: an insight into the
silver({I}) activation mode",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "27",
pages = "2289--2297",
day = "15",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24879",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:23 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Chen:2017:CMF,
author = "Changjun Chen",
title = "Constructing a multidimensional free energy surface
like a spider weaving a web",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "27",
pages = "2298--2306",
day = "15",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24881",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:23 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Chan:2017:CFS,
author = "Bun Chan and Yukio Kawashima and Kimihiko Hirao",
title = "Correlation functional in screened-exchange density
functional theory procedures",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "27",
pages = "2307--2315",
day = "15",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24882",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:23 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Heuser:2017:ANE,
author = "Johannes Heuser and Sebastian H{\"o}fener",
title = "Analytical nuclear excited-state gradients for the
{Tamm--Dancoff} approximation using uncoupled
frozen-density embedding",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "27",
pages = "2316--2325",
day = "15",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24885",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:23 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Chen:2017:APE,
author = "Jun Chen and Neil Qiang Su and Xin Xu and Dong H.
Zhang",
title = "Accurate potential energy surfaces for hydrogen
abstraction reactions: a benchmark study on the {XYG3}
doubly hybrid density functional",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "27",
pages = "2326--2334",
day = "15",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24886",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:23 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Beu:2017:CFF,
author = "Titus Adrian Beu and Alexandra Farca{\c{s}}",
title = "{CHARMM} force field and molecular dynamics
simulations of protonated polyethylenimine",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "27",
pages = "2335--2348",
day = "15",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24890",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:23 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Huhn:2017:IES,
author = "Carolin H{\"u}hn and Andreas Erlebach and Dorothea Mey
and Lothar Wondraczek and Marek Sierka",
title = "Ab {Initio} energetics of {SiO} bond cleavage",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "27",
pages = "2349--2353",
day = "15",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24892",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:23 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Hsu:2017:SNU,
author = "Pin-Chia Hsu and Bart M. H. Bruininks and Damien
Jefferies and Paulo Cesar Telles de Souza and Jumin Lee
and Dhilon S. Patel and Siewert J. Marrink and Yifei Qi
and Syma Khalid and Wonpil Im",
title = "Software News and Updates: {CHARMM-GUI Martini Maker}
for modeling and simulation of complex bacterial
membranes with lipopolysaccharides",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "27",
pages = "2354--2363",
day = "15",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24895",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Oct 1 09:37:23 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVbd,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 28",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "28",
pages = "i--i",
day = "30",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25063",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:11 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIbb,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "28",
pages = "2365--2369",
day = "30",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24584",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:11 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{daSilva:2017:TSS,
author = "Vitor H. Menezes da Silva and Ana Paula de Lima
Batista and Oscar Navarro and Ataualpa A. C. Braga",
title = "Theoretical study on selectivity trends in
({$N$}-heterocyclic carbene)-{Pd} catalyzed
{Mizoroki--Heck} reactions: Exploring density
functionals methods and molecular models",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "28",
pages = "2371--2377",
day = "30",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24867",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:11 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Hermann:2017:OSF,
author = "Gunter Hermann and Vincent Pohl and Jean Christophe
Tremblay",
title = "An open-source framework for analyzing {$N$}-electron
dynamics. {II}. {Hybrid} density functional
theory\slash configuration interaction methodology",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "28",
pages = "2378--2387",
day = "30",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24896",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:11 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/gnu.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Liu:2017:TSS,
author = "Xiang-Yang Liu and Pin Xiao and Wei-Hai Fang and
Ganglong Cui",
title = "Theoretical studies of spin state-specific $ [2 + 2] $
and $ [5 + 2] $ photocycloaddition reactions of
$n$-(1-penten-5-yl)maleimide",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "28",
pages = "2388--2395",
day = "30",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24897",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:11 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Villa:2017:CPA,
author = "Francesco Villa and David Mignon and Savvas
Polydorides and Thomas Simonson",
title = "Comparing pairwise-additive and many-body generalized
{Born} models for acid\slash base calculations and
protein design",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "28",
pages = "2396--2410",
day = "30",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24898",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:11 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Tanaka:2017:SPS,
author = "Yuichi Tanaka and Yukio Kawashima and Norio Yoshida
and Haruyuki Nakano",
title = "Solvatochromism and preferential solvation of
{Brooker}'s merocyanine in water--methanol mixtures",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "28",
pages = "2411--2419",
day = "30",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24902",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:11 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Snamina:2017:PAM,
author = "Mateusz Snamina and Grzegorz Mazur and Piotr
Petelenz",
title = "Partial atomic multipoles for internally consistent
microelectrostatic calculations",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "28",
pages = "2420--2429",
day = "30",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24903",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:11 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Liang:2017:PRP,
author = "Guangchao Liang and Nathan J. DeYonker and Xuan Zhao
and Charles Edwin Webster",
title = "Prediction of the reduction potential in
transition-metal containing complexes: How expensive?
{For} what accuracy?",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "28",
pages = "2430--2438",
day = "30",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24894",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:11 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Lervik:2017:SNU,
author = "Anders Lervik and Enrico Riccardi and Titus S. van
Erp",
title = "Software News and Updates: {PyRETIS}: a well-done,
medium-sized {Python} library for rare events",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "28",
pages = "2439--2451",
day = "30",
month = oct,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24900",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:11 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
https://www.math.utah.edu/pub/tex/bib/python.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVbe,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 29",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "29",
pages = "i--i",
day = "5",
month = nov,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25075",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:11 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIbc,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "29",
pages = "2453--2457",
day = "5",
month = nov,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24652",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:11 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Maxwell:2017:URR,
author = "Peter I. Maxwell and Paul L. A. Popelier",
title = "Unfavorable regions in the {Ramachandran} plot: Is it
really steric hindrance? {The} interacting quantum
atoms perspective",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "29",
pages = "2459--2474",
day = "5",
month = nov,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24904",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:11 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ibrahim:2017:ESM,
author = "Ismail A. M. Ibrahim",
title = "Electronic structure, magnetic properties, and mixed
valence character of {Ce$_2$Ni$_3$Si$_5$} from first
principles calculations",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "29",
pages = "2475--2480",
day = "5",
month = nov,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24906",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:11 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Huang:2017:IIV,
author = "Chao Huang and Wenjian Liu and Yunlong Xiao and Mark
R. Hoffmann",
title = "{iVI}: an iterative vector interaction method for
large eigenvalue problems",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "29",
pages = "2481--2499",
day = "5",
month = nov,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24907",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:11 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See erratum \cite{Huang:2018:EII}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Meitei:2017:IIS,
author = "Oinam Romesh Meitei and Andreas He{\ss}elmann",
title = "Intramolecular interactions in sterically crowded
hydrocarbon molecules",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "29",
pages = "2500--2508",
day = "5",
month = nov,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24908",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:11 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Michael:2017:SMN,
author = "Eleni Michael and Savvas Polydorides and Thomas
Simonson and Georgios Archontis",
title = "Simple models for nonpolar solvation: Parameterization
and testing",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "29",
pages = "2509--2519",
day = "5",
month = nov,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24910",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:11 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Nakano:2017:CIH,
author = "Masahiko Nakano and Takeshi Yoshikawa and So Hirata
and Junji Seino and Hiromi Nakai",
title = "Computerized implementation of higher-order
electron-correlation methods and their linear-scaling
divide-and-conquer extensions",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "29",
pages = "2520--2527",
day = "5",
month = nov,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24912",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:11 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Chakraborty:2017:ESI,
author = "Rahul Chakraborty and Samik Bose and Debashree Ghosh",
title = "Effect of solvation on the ionization of guanine
nucleotide: a hybrid {QM\slash EFP} study",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "29",
pages = "2528--2537",
day = "5",
month = nov,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24913",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:11 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Mills:2017:SNU,
author = "Matthew J. L. Mills and Kenneth L. Sale and Blake A.
Simmons and Paul L. A. Popelier",
title = "Software News and Updates: {Rhorix}: an interface
between quantum chemical topology and the {$3$D}
graphics program blender",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "29",
pages = "2538--2552",
day = "5",
month = nov,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25054",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:11 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVbf,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 30",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "30",
pages = "i--i",
day = "15",
month = nov,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25078",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIbd,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "30",
pages = "2553--2557",
day = "15",
month = nov,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24588",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ishizuka:2017:ECI,
author = "Ryosuke Ishizuka and Nobuyuki Matubayasi",
title = "Effective charges of ionic liquid determined
self-consistently through combination of molecular
dynamics simulation and density-functional theory",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "30",
pages = "2559--2569",
day = "15",
month = nov,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24880",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{McConnell:2017:IRC,
author = "Sean McConnell and Johannes K{\"a}stner",
title = "Instanton rate constant calculations close to and
above the crossover temperature",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "30",
pages = "2570--2580",
day = "15",
month = nov,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24914",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Evarestov:2017:PSE,
author = "Robert A. Evarestov and Andrei V. Bandura and Vitaly
V. Porsev and Alexey V. Kovalenko",
title = "Phonon spectra, electronic, and thermodynamic
properties of {WS$_2$} nanotubes",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "30",
pages = "2581--2593",
day = "15",
month = nov,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24916",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Charistos:2017:COC,
author = "Nickolas D. Charistos and Anastasios G. Papadopoulos
and Thomas A. Nikopoulos and Alvaro Mu{\~n}oz-Castro
and Michael P. Sigalas",
title = "Canonical orbital contributions to the magnetic fields
induced by global and local diatropic and paratropic
ring currents",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "30",
pages = "2594--2604",
day = "15",
month = nov,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24917",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Dahanayake:2017:EES,
author = "Jayangika N. Dahanayake and Chandana Kasireddy and
Jonathan M. Ellis and Derek Hildebrandt and Olivia A.
Hull and Joseph P. Karnes and Dylan Morlan and Katie R.
Mitchell-Koch",
title = "Evaluating electronic structure methods for accurate
calculation of {$^{19}$F} chemical shifts in
fluorinated amino acids",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "30",
pages = "2605--2617",
day = "15",
month = nov,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24919",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Pracht:2017:AEQ,
author = "Philipp Pracht and Christoph Alexander Bauer and
Stefan Grimme",
title = "Automated and efficient quantum chemical determination
and energetic ranking of molecular protonation sites",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "30",
pages = "2618--2631",
day = "15",
month = nov,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24922",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Lee:2017:EIS,
author = "Kuo Hao Lee and Jianhan Chen",
title = "Efficacy of independence sampling in replica exchange
simulations of ordered and disordered proteins",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "30",
pages = "2632--2640",
day = "15",
month = nov,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24923",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Allen:2017:CND,
author = "William J. Allen and Brian C. Fochtman and Trent E.
Balius and Robert C. Rizzo",
title = "Customizable de novo design strategies for {DOCK}:
Application to {HIVgp41} and other therapeutic
targets",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "30",
pages = "2641--2663",
day = "15",
month = nov,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25052",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVbg,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 31",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "31",
pages = "i--i",
day = "5",
month = dec,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25087",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIbe,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "31",
pages = "2665--2670",
day = "5",
month = dec,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24656",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Harada:2017:TSP,
author = "Ryuhei Harada and Yasuteru Shigeta",
title = "Temperature-shuffled parallel cascade selection
molecular dynamics accelerates the structural
transitions of proteins",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "31",
pages = "2671--2674",
day = "5",
month = dec,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25060",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Schleder:2017:DCB,
author = "Gabriel R. Schleder and Adalberto Fazzio and Jeverson
T. Arantes",
title = "Dynamic covalent bond from first principles:
Diarylbibenzofuranone structural, electronic, and
oxidation studies",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "31",
pages = "2675--2679",
day = "5",
month = dec,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24899",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Sebesta:2017:IMC,
author = "Filip {\v{S}}ebesta and Mateusz Z. Brela and Silvia
Diaz and Sebastian Miranda and Jane S. Murray and
Soledad Guti{\'e}rrez-Oliva and Alejandro
Toro-Labb{\'e} and Artur Michalak and Jaroslav V.
Burda",
title = "The influence of the metal cations and microhydration
on the reaction trajectory of the {N$_3$O$_2$} thymine
proton transfer: Quantum mechanical study",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "31",
pages = "2680--2692",
day = "5",
month = dec,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24911",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Achazi:2017:CSS,
author = "Andreas J. Achazi and Dirk Andrae and Hans-Ulrich
Reissig and Beate Paulus",
title = "A computational study of samarium diiodide-induced
cyclizations of {$N$}-oxoalkyl-substituted methyl
indole-$3$-carboxylates --- a rationale of the
diastereoselectivity",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "31",
pages = "2693--2700",
day = "5",
month = dec,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25055",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Coe:2017:ICS,
author = "Jeremy P. Coe and Nuno M. S. Almeida and Martin J.
Paterson",
title = "Investigation of challenging spin systems using {Monte
Carlo} configuration interaction and the density matrix
renormalization group",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "31",
pages = "2701--2712",
day = "5",
month = dec,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25057",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ghersi:2017:CQR,
author = "Dario Ghersi and Abhishek Parakh and Mihaly Mezei",
title = "Comparison of a quantum random number generator with
pseudorandom number generators for their use in
molecular {Monte Carlo} simulations",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "31",
pages = "2713--2720",
day = "5",
month = dec,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25065",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
https://www.math.utah.edu/pub/tex/bib/prng.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Khanjari:2017:ANB,
author = "Neda Khanjari and Hossein Eslami and Florian
M{\"u}ller-Plathe",
title = "Adaptive-numerical-bias metadynamics",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "31",
pages = "2721--2729",
day = "5",
month = dec,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25066",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Karczynska:2017:EMQ,
author = "Agnieszka S. Karczy{\'n}ska and Cezary Czaplewski and
Pawe{\l} Krupa and Magdalena A. Mozolewska and
Keehyoung Joo and Jooyoung Lee and Adam Liwo",
title = "Ergodicity and model quality in template-restrained
canonical and temperature\slash {Hamiltonian} replica
exchange coarse-grained molecular dynamics simulations
of proteins",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "31",
pages = "2730--2746",
day = "5",
month = dec,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25070",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:CIVbh,
author = "Anonymous",
title = "Cover Image, Volume 38, Issue 32",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "32",
pages = "i--i",
day = "15",
month = dec,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25103",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2017:IIbf,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "32",
pages = "2747--2751",
day = "15",
month = dec,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24592",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Amaouch:2017:BPH,
author = "Mohamed Amaouch and Dumitru-Claudiu Sergentu and David
Steinmetz and R{\'e}mi Maurice and Nicolas Galland and
Julien Pilm{\'e}",
title = "The bonding picture in hypervalent {XF$_3$ (X = Cl,
Br, I, At)} fluorides revisited with quantum chemical
topology",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "32",
pages = "2753--2762",
day = "15",
month = dec,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24905",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Sode:2017:DFM,
author = "Olaseni Sode and Jasmine N. Cherry",
title = "Development of a Flexible-Monomer Two-Body Carbon
Dioxide Potential and Its Application to Clusters up to
{(CO$_2$)$_{13}$}",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "32",
pages = "2763--2774",
day = "15",
month = dec,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25053",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Piccardo:2017:FPA,
author = "Matteo Piccardo and Alessandro Soncini",
title = "A full-pivoting algorithm for the {Cholesky}
decomposition of two-electron repulsion and spin-orbit
coupling integrals",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "32",
pages = "2775--2783",
day = "15",
month = dec,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25062",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ferreira:2017:TCP,
author = "Liz{\'e}-Mari Ferreira and Alan Eaby and Jan Dillen",
title = "The topology of the {Coulomb} potential density. {A}
comparison with the electron density, the virial energy
density, and the {Ehrenfest} force density",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "32",
pages = "2784--2790",
day = "15",
month = dec,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25071",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{DasGupta:2017:CAF,
author = "Debarati DasGupta and Varun Mandalaparthy and
Bhyravabhotla Jayaram",
title = "A component analysis of the free energies of folding
of 35 proteins: a consensus view on the thermodynamics
of folding at the molecular level",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "32",
pages = "2791--2801",
day = "15",
month = dec,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25072",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Varadwaj:2017:HOI,
author = "Arpita Varadwaj and Pradeep R. Varadwaj and Koichi
Yamashita",
title = "Hybrid organic--inorganic {CH$_3$ NH$_3$ PbI$_3$}
perovskite building blocks: Revealing ultra-strong
hydrogen bonding and {Mulliken} inner complexes and
their implications in materials design",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "32",
pages = "2802--2818",
day = "15",
month = dec,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25073",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Torrent-Sucarrat:2017:RDM,
author = "Miquel Torrent-Sucarrat and Sara Navarro and Fernando
P. Coss{\'\i}o and Josep M. Anglada and Josep M. Luis",
title = "Relevance of the {DFT} method to study expanded
porphyrins with different topologies",
journal = j-J-COMPUT-CHEM,
volume = "38",
number = "32",
pages = "2819--2828",
day = "15",
month = dec,
year = "2017",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25074",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:12 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2018:CIVa,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 1",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "1",
pages = "i--i",
day = "5",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25108",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2018:CIVb,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 1",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "1",
pages = "ii--ii",
day = "5",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25119",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2018:IIa,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "1",
pages = "1--5",
day = "5",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24924",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Adam:2018:RCF,
author = "Suliman Adam and Michaela Knapp-Mohammady and Jun Yi
and Ana-Nicoleta Bondar",
title = "Revised {CHARMM} force field parameters for
iron-containing cofactors of photosystem {II}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "1",
pages = "7--20",
day = "5",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24918",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Pelloni:2018:PCM,
author = "Stefano Pelloni and Paolo Lazzeretti",
title = "Polygonal current models for polycyclic aromatic
hydrocarbons and graphene sheets of various shapes",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "1",
pages = "21--34",
day = "5",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25076",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Hamilton:2018:PGR,
author = "John Hamilton and Evangelia Kotsikorou",
title = "Parameterization of the {GPR119} Receptor Agonist
{AR231453}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "1",
pages = "35--41",
day = "5",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25079",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Sciortino:2018:PIM,
author = "Giuseppe Sciortino and Jaime Rodr{\'\i}guez-Guerra
Pedregal and Agust{\'\i} Lled{\'o}s and Eugenio
Garribba and Jean-Didier Mar{\'e}chal",
title = "Prediction of the interaction of metallic moieties
with proteins: an update for protein-ligand docking
techniques",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "1",
pages = "42--51",
day = "5",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25080",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Alvarez-Thon:2018:IGP,
author = "Luis Alvarez-Thon and Liliana Mammino",
title = "Information on Gas-Phase Diatomic Molecules from
Magnetically Induced Current Densities",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "1",
pages = "52--60",
day = "5",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25083",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Matsumoto:2018:SNU,
author = "Masakazu Matsumoto and Takuma Yagasaki and Hideki
Tanaka",
title = "Software News and Updates: {GenIce}:
Hydrogen-Disordered Ice Generator",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "1",
pages = "61--64",
day = "5",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25077",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2018:CIVc,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 2",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "2",
pages = "i--i",
day = "15",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25116",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2018:IIb,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "2",
pages = "65--69",
day = "15",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24928",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Cuevas-Flores:2018:NIB,
author = "Ma del Refugio Cuevas-Flores and Marco Antonio
Garcia-Revilla and Massimiliano Bartolomei",
title = "Noncovalent interactions between cisplatin and
graphene prototypes",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "2",
pages = "71--80",
day = "15",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24920",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Steenbock:2018:TAA,
author = "Torben Steenbock and Carmen Herrmann",
title = "Toward an automated analysis of exchange pathways in
spin-coupled systems",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "2",
pages = "81--92",
day = "15",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25081",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Cabaleiro-Lago:2018:DCC,
author = "Enrique M. Cabaleiro-Lago and Berta Fern{\'a}ndez and
Jes{\'u}s Rodr{\'\i}guez-Otero",
title = "Dissecting the concave--convex $ \pi $--$ \pi $
interaction in corannulene and sumanene dimers:
{SAPT(DFT)} analysis and performance of {DFT}
dispersion-corrected methods",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "2",
pages = "93--104",
day = "15",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25084",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Nishimura:2018:PIE,
author = "Yoshifumi Nishimura and Hiromi Nakai",
title = "Parallel implementation of efficient charge--charge
interaction evaluation scheme in periodic
divide-and-conquer density-functional tight-binding
calculations",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "2",
pages = "105--116",
day = "15",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25086",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Cao:2018:MAA,
author = "Xiaofang Cao and Chunying Rong and Aiguo Zhong and
Tian Lu and Shubin Liu",
title = "Molecular acidity: an accurate description with
information-theoretic approach in density functional
reactivity theory",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "2",
pages = "117--129",
day = "15",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25090",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Calborean:2018:CMP,
author = "Adrian Calborean and Cristian Morari and Pascale
Maldivi",
title = "Combined molecular and periodic {DFT} analysis of the
adsorption of {Co} macrocycles on graphene",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "2",
pages = "130--138",
day = "15",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25093",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2018:CIVd,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 3",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "3",
pages = "i--i",
day = "30",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25128",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2018:IIc,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "3",
pages = "139--142",
day = "30",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24932",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Imada:2018:DFS,
author = "Yasuhiro Imada and Haruki Nakamura and Yu Takano",
title = "Density functional study of porphyrin distortion
effects on redox potential of heme",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "3",
pages = "143--150",
day = "30",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25058",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Chakraborty:2018:CIT,
author = "Debdutta Chakraborty and Pratim Kumar Chattaraj",
title = "Confinement induced thermodynamic and kinetic
facilitation of some {Diels--Alder} reactions inside a
{CB[7]} cavitand",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "3",
pages = "151--160",
day = "30",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25094",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Chakraborty:2018:HGI,
author = "Debdutta Chakraborty and Pratim Kumar Chattaraj",
title = "Host--guest interactions between octa acid and
cations\slash nucleobases",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "3",
pages = "161--175",
day = "30",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25097",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Bronova:2018:SNU,
author = "Anna Bronova and Thomas Bredow and Robert Glaum and
Mark J. Riley and Werner Urland",
title = "Software News and Updates: {BonnMag}: Computer program
for ligand-field analysis of $ f^n $ systems within the
angular overlap model",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "3",
pages = "176--186",
day = "30",
month = jan,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25096",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:13 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2018:CIVe,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 4",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "4",
pages = "i--i",
day = "5",
month = feb,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25131",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:14 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2018:IId,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "4",
pages = "187--190",
day = "5",
month = feb,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24936",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:14 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Furmanchuk:2018:PSC,
author = "Al'ona Furmanchuk and James E. Saal and Jeff W. Doak
and Gregory B. Olson and Alok Choudhary and Ankit
Agrawal",
title = "Prediction of {Seebeck} coefficient for compounds
without restriction to fixed stoichiometry: a machine
learning approach",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "4",
pages = "191--202",
day = "5",
month = feb,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25067",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:14 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Sumi:2018:ARM,
author = "Tomonari Sumi and Yutaka Maruyama and Ayori Mitsutake
and Kenji Mochizuki and Kenichiro Koga",
title = "Application of reference-modified density functional
theory: Temperature and pressure dependences of
solvation free energy",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "4",
pages = "202--217",
day = "5",
month = feb,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25101",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:14 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Wang:2018:BPN,
author = "Bao Wang and Chengzhang Wang and Kedi Wu and Guo-Wei
Wei",
title = "Breaking the polar-nonpolar division in solvation free
energy prediction",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "4",
pages = "217--233",
day = "5",
month = feb,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25107",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:14 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Maeda:2018:SNU,
author = "Satoshi Maeda and Yu Harabuchi and Makito Takagi and
Kenichiro Saita and Kimichi Suzuki and Tomoya Ichino
and Yosuke Sumiya and Kanami Sugiyama and Yuriko Ono",
title = "Software News and Updates: Implementation and
performance of the artificial force induced reaction
method in the {GRRM17} program",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "4",
pages = "233--251",
day = "5",
month = feb,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25106",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:14 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2018:CIVf,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 5",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "5",
pages = "i--i",
day = "15",
month = feb,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25140",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:14 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2018:IIe,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "5",
pages = "251--254",
day = "15",
month = feb,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24940",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:14 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Godey:2018:EGT,
author = "Fran{\c{c}}ois Godey and Alexandre Fleury and Aziz
Ghoufi and Armand Soldera",
title = "The extent of the glass transition from molecular
simulation revealing an overcrank effect",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "5",
pages = "255--261",
day = "15",
month = feb,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25069",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:14 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Azadi:2018:NQE,
author = "Sam Azadi and Ranber Singh and Thomas D. K{\"u}hne",
title = "Nuclear quantum effects induce metallization of dense
solid molecular hydrogen",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "5",
pages = "262--268",
day = "15",
month = feb,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25104",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:14 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Abbaspour:2018:MDS,
author = "Mohsen Abbaspour and Hamed Akbarzadeh and Sirous
Salemi and Khodanazar Pirfalak",
title = "Molecular dynamics simulation of liquid water and ice
nanoclusters using a new effective {HFD}-like model",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "5",
pages = "269--278",
day = "15",
month = feb,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25105",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:14 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Jurinovich:2018:SNU,
author = "Sandro Jurinovich and Lorenzo Cupellini and Ciro A.
Guido and Benedetta Mennucci",
title = "Software News and Updates: {EXAT: EXcitonic Analysis
Tool}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "5",
pages = "279--286",
day = "15",
month = feb,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25118",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 30 08:26:14 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2018:CIVg,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 6",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "6",
pages = "i--i",
day = "5",
month = mar,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25143",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:11 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2018:IIf,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "6",
pages = "287--291",
day = "5",
month = mar,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24944",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:11 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Tao:2018:CVS,
author = "Yunwen Tao and Wenli Zou and Dieter Cremer and Elfi
Kraka",
title = "Correlating the vibrational spectra of structurally
related molecules: a spectroscopic measure of
similarity",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "6",
pages = "293--306",
day = "5",
month = mar,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25109",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:11 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Wang:2018:AHF,
author = "Ruixing Wang and Mikhail Ozhgibesov and Hajime Hirao",
title = "Analytical {Hessian} fitting schemes for efficient
determination of force-constant parameters in molecular
mechanics",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "6",
pages = "307--318",
day = "5",
month = mar,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25100",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:11 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Murphy:2018:DSO,
author = "Paul Murphy and Jeremy P. Coe and Martin J. Paterson",
title = "Development of spin-orbit coupling for stochastic
configuration interaction techniques",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "6",
pages = "319--327",
day = "5",
month = mar,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25110",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:11 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Calvello:2018:CIC,
author = "Simone Calvello and Matteo Piccardo and Shashank
Vittal Rao and Alessandro Soncini",
title = "{CERES}: an ab initio code dedicated to the
calculation of the electronic structure and magnetic
properties of lanthanide complexes",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "6",
pages = "328--337",
day = "5",
month = mar,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25113",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:11 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Huang:2018:EII,
author = "Chao Huang and Wenjian Liu and Yunlong Xiao and Mark
R. Hoffmann",
title = "Erratum: {``iVI: an iterative vector interaction
method for large eigenvalue problems'' [J. Comput.
Chem. {\bf 38}, 2481 (2017)]}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "6",
pages = "338--338",
day = "5",
month = mar,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25111",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:11 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Huang:2017:IIV}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2018:CIVh,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 7",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "7",
pages = "i--i",
day = "15",
month = mar,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25147",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:12 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2018:IIg,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "7",
pages = "339--342",
day = "15",
month = mar,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24948",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:12 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Varadwaj:2018:DSP,
author = "Arpita Varadwaj and Pradeep R. Varadwaj and Koichi
Yamashita",
title = "Do surfaces of positive electrostatic potential on
different halogen derivatives in molecules attract?
{Like} attracting like!",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "7",
pages = "343--350",
day = "15",
month = mar,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25125",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:12 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Bozkaya:2018:AEG,
author = "U{\u{g}}ur Bozkaya",
title = "Analytic energy gradients for orbital-optimized {MP3}
and {MP2.5} with the density-fitting approximation: an
efficient implementation",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "7",
pages = "351--360",
day = "15",
month = mar,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25122",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:12 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ignjatovic:2018:CMG,
author = "Majda Misini Ignjatovi{\'c} and Paulius Mikulskis and
P{\"a}r S{\"o}derhjelm and Ulf Ryde",
title = "Can {MM\slash GBSA} calculations be sped up by system
truncation?",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "7",
pages = "361--372",
day = "15",
month = mar,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25120",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:12 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Trumm:2018:IIM,
author = "Michael Trumm",
title = "On the isotropy of induced multipole moments in heavy
ion complexes",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "7",
pages = "373--379",
day = "15",
month = mar,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25121",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:12 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2018:CIVi,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 8",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "8",
pages = "i--i",
day = "30",
month = mar,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25172",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:12 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2018:IIh,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "8",
pages = "381--385",
day = "30",
month = mar,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24952",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:12 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Ivanova:2018:TLM,
author = "Nikoleta Ivanova and Anela Ivanova",
title = "Testing the limits of model membrane simulations ---
bilayer composition and pressure scaling",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "8",
pages = "387--396",
day = "30",
month = mar,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25117",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:12 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Goel:2018:PDF,
author = "Himanshu Goel and Zachary W. Windom and Amber A.
Jackson and Neeraj Rai",
title = "Performance of density functionals for modeling vapor
liquid equilibria of {CO$_2$} and {SO$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "8",
pages = "397--406",
day = "30",
month = mar,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25123",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:12 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Guruge:2018:BFP,
author = "Ivantha Guruge and Ghazaleh Taherzadeh and Jian Zhan
and Yaoqi Zhou and Yuedong Yang",
title = "{B}-factor profile prediction for {RNA} flexibility
using support vector machines",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "8",
pages = "407--411",
day = "30",
month = mar,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25124",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:12 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Singh:2018:SPI,
author = "Krishna Kant Singh and Stephane Redon",
title = "Single-pass incremental force updates for adaptively
restrained molecular dynamics",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "8",
pages = "412--423",
day = "30",
month = mar,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25126",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:12 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Tobias:2018:DTK,
author = "Roland T{\'o}bi{\'a}s and Attila G. Cs{\'a}sz{\'a}r
and L{\'a}szl{\'o} Gyevi-Nagy and Gyula Tasi",
title = "Definitive thermochemistry and kinetics of the
interconversions among conformers of $n$-butane and
$n$-pentane",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "8",
pages = "424--437",
day = "30",
month = mar,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25130",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:12 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Kholod:2018:SNU,
author = "Yana Kholod and Michael DeFilippo and Brittany Reed
and Danielle Valdez and Grant Gillan and Dmytro
Kosenkov",
title = "Software News and Updates: Excitation energy transfer
pathways in light-harvesting proteins: Modeling with
{PyFREC}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "8",
pages = "438--449",
day = "30",
month = mar,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25134",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:12 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2018:CIVj,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 9",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "9",
pages = "i--i",
day = "5",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25182",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:13 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2018:IIi,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "9",
pages = "451--455",
day = "5",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24956",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:13 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Gadre:2018:P,
author = "Shridhar R. Gadre and C. H. Suresh",
title = "Preface",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "9",
pages = "457--457",
day = "5",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25160",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:13 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Bauza:2018:MEP,
author = "Antonio Bauz{\'a} and Saikat Kumar Seth and Antonio
Frontera",
title = "Molecular electrostatic potential and
``atoms-in-molecules'' analyses of the interplay
between $ \pi $-hole and lone pair$ \cdots \pi $ \slash
{X--H$ \cdots \pi $ \slash metal$ \cdots \pi $}
interactions",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "9",
pages = "458--463",
day = "5",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24869",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:13 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Politzer:2018:HHS,
author = "Peter Politzer and Jane S. Murray",
title = "$ \sigma $-holes and $ \pi $-holes: Similarities and
differences",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "9",
pages = "464--471",
day = "5",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24891",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:13 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Grabowski:2018:TFT,
author = "S{\l}awomir J. Grabowski",
title = "Two faces of triel bonds in boron trihalide
complexes",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "9",
pages = "472--480",
day = "5",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25056",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:13 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Wang:2018:HHB,
author = "Changwei Wang and Yuzhuang Fu and Lina Zhang and David
Danovich and Sason Shaik and Yirong Mo",
title = "Hydrogen- and Halogen-Bonds between Ions of like
Charges: Are They Anti-Electrostatic in Nature?",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "9",
pages = "481--487",
day = "5",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25068",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:13 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Bijina:2018:EPL,
author = "Padinjare Veetil Bijina and Cherumuttathu H. Suresh
and Shridhar R. Gadre",
title = "Electrostatics for probing lone pairs and their
interactions",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "9",
pages = "488--499",
day = "5",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25082",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:13 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Scheiner:2018:CVM,
author = "Steve Scheiner",
title = "Comparison of Various Means of Evaluating Molecular
Electrostatic Potentials for Noncovalent Interactions",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "9",
pages = "500--510",
day = "5",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25085",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:13 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Acke:2018:IBN,
author = "Guillaume Acke and Sofie {Van Damme} and Remco W. A.
Havenith and Patrick Bultinck",
title = "Interpreting the behavior of the {NICSzz} by resolving
in orbitals, sign, and positions",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "9",
pages = "511--519",
day = "5",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25095",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sun Feb 18 07:51:13 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
}
@Article{Anonymous:2018:CIVk,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 10",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "10",
pages = "i--i",
day = "15",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25193",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:36 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 February 2018",
}
@Article{Anonymous:2018:CIVl,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 10",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "10",
pages = "ii--ii",
day = "15",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25200",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:36 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 February 2018",
}
@Article{Anonymous:2018:IIj,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "10",
pages = "521--525",
day = "15",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24960",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:36 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 February 2018",
}
@Article{Galabov:2018:HEH,
author = "Boris Galabov and Valia Nikolova and Diana
Cheshmedzhieva and Boriana Hadjieva and Henry F.
{Schaefer III}",
title = "Hyperconjugative effects in $ \pi $-hydrogen bonding:
Theory and experiment",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "10",
pages = "527--534",
day = "15",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25088",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:36 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 November 2017",
}
@Article{Chakraborty:2018:RIS,
author = "Debdutta Chakraborty and Pratim Kumar Chattaraj",
title = "Reactions involving some gas molecules through
sequestration on {Al$_{12}$ Be} cluster: an electron
density based study",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "10",
pages = "535--545",
day = "15",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25092",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:36 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 November 2017",
}
@Article{Alkorta:2018:IQA,
author = "Ibon Alkorta and Joseph C. R. Thacker and Paul L. A.
Popelier",
title = "An interacting quantum atom study of model {S$_N$2}
reactions {(X$^-$ $ \cdot $$ \cdot$$ \cdot $CH$_3$ X, X
= F, Cl, Br, and I)}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "10",
pages = "546--556",
day = "15",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25098",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:36 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 November 2017",
}
@Article{DeVleeschouwer:2018:CCB,
author = "Freija {De Vleeschouwer} and Mats Denayer and Balazs
Pinter and Paul Geerlings and Frank {De Proft}",
title = "Characterization of chalcogen bonding interactions via
an in-depth conceptual quantum chemical analysis",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "10",
pages = "557--572",
day = "15",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25099",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:36 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 November 2017",
}
@Article{Bartashevich:2018:CVP,
author = "Ekaterina Bartashevich and Vladimir Tsirelson",
title = "A comparative view on the potential acting on an
electron in a molecule and the electrostatic potential
through the typical halogen bonds",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "10",
pages = "573--580",
day = "15",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25112",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:36 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 November 2017",
}
@Article{Macchi:2018:ETE,
author = "Piero Macchi and Fabio Ragaini and Nicola Casati and
Anna Krawczuk and Angelo Sironi",
title = "Experimental and theoretical electron density of
intermediates in palladium-phenanthroline catalyzed
carbonylation of amines and reductive carbonylation of
nitroarenes",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "10",
pages = "581--586",
day = "15",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25115",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:36 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 November 2017",
}
@Article{Macetti:2018:SDA,
author = "Giovanni Macetti and Leonardo {Lo Presti} and Carlo
Gatti",
title = "Spin density accuracy and distribution in azido
{Cu(II)} complexes: a source function analysis",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "10",
pages = "587--603",
day = "15",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25150",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:36 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 January 2018",
}
@Article{Popelier:2018:FAI,
author = "Paul L. A. Popelier",
title = "A fully analytical integration of properties over the
{$3$D} volume of the $ \beta $ sphere in topological
atoms",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "10",
pages = "604--613",
day = "15",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25158",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:36 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 January 2018",
}
@Article{Anonymous:2018:CIVm,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 11",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "11",
pages = "i--i",
day = "30",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25203",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 March 2018",
}
@Article{Anonymous:2018:IIk,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "11",
pages = "615--619",
day = "30",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24964",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 March 2018",
}
@Article{Nguyen:2018:UFF,
author = "Trung Hai Nguyen and Huan-Xiang Zhou and David D. L.
Minh",
title = "Using the {Fast Fourier Transform} in binding free
energy calculations",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "11",
pages = "621--636",
day = "30",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25139",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 December 2017",
}
@Article{Ricca:2018:BCG,
author = "Chiara Ricca and Fr{\'e}d{\'e}ric Labat and Claudia
Zavala and Nino Russo and Carlo Adamo and Gabriel
Merino and Emilia Sicilia",
title = "B,N-Codoped graphene as catalyst for the oxygen
reduction reaction: Insights from periodic and cluster
{DFT} calculations",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "11",
pages = "637--647",
day = "30",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25148",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 December 2017",
}
@Article{Krajniak:2018:RMM,
author = "Jakub Krajniak and Zidan Zhang and Sudharsan Pandiyan
and Eric Nies and Giovanni Samaey",
title = "Reverse mapping method for complex polymer systems",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "11",
pages = "648--664",
day = "30",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25129",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 December 2017",
}
@Article{Nguyen:2018:ARR,
author = "Minh Khoa Nguyen and L{\'e}onard Jaillet and
St{\'e}phane Redon",
title = "{ART-RRT}: As-Rigid-As-Possible exploration of ligand
unbinding pathways",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "11",
pages = "665--678",
day = "30",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25132",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 January 2018",
}
@Article{Eidi:2018:CVF,
author = "Mohammadreza Eidi and Mohsen Vafaee and Mitra Rooein",
title = "Complementary version of fermion coupled coherent
states method and {Gram--Schmidt} algorithm: Theory and
applications for electronic states of {H$_2$} and
{H$_2^+$}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "11",
pages = "679--684",
day = "30",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25133",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 December 2017",
}
@Article{Zarate:2018:ERT,
author = "Ximena Zarate and Mario Saavedra-Torres and Angela
Rodriguez-Serrano and Tatiana Gomez and Eduardo
Schott",
title = "Exploring the relevance of thiophene rings as bridge
unit in acceptor-bridge-donor dyes on self-aggregation
and performance in {DSSCs}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "11",
pages = "685--698",
day = "30",
month = apr,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25136",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 December 2017",
}
@Article{Anonymous:2018:CIVn,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 12",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "12",
pages = "i--i",
day = "5",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25210",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 March 2018",
}
@Article{Anonymous:2018:IIl,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "12",
pages = "699--703",
day = "5",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24968",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 March 2018",
}
@Article{Higham:2018:OLC,
author = "Jonathan Higham and Richard H. Henchman",
title = "Overcoming the limitations of cutoffs for defining
atomic coordination in multicomponent systems",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "12",
pages = "705--710",
day = "5",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25137",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 December 2017",
}
@Article{Fonseca:2018:CFP,
author = "Rasmus Fonseca and Dominik Budday and Henry van den
Bedem",
title = "Collision-free {Poisson} motion planning in ultra
high-dimensional molecular conformation spaces",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "12",
pages = "711--720",
day = "5",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25138",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 January 2018",
}
@Article{Bejagam:2018:DNB,
author = "Karteek K. Bejagam and Samrendra Singh and Sanket A.
Deshmukh",
title = "Development of non-bonded interaction parameters
between graphene and water using particle swarm
optimization",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "12",
pages = "721--734",
day = "5",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25141",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 December 2017",
}
@Article{Maschietto:2018:HCT,
author = "Federica Maschietto and Marco Campetella and Michael
J. Frisch and Giovanni Scalmani and Carlo Adamo and
Ilaria Ciofini",
title = "How are the charge transfer descriptors affected by
the quality of the underpinning electronic density?",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "12",
pages = "735--742",
day = "5",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25144",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 January 2018",
}
@Article{Siegbahn:2018:TCS,
author = "Per E. M. Siegbahn",
title = "Is there computational support for an unprotonated
carbon in the {E$_4$} state of nitrogenase?",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "12",
pages = "743--747",
day = "5",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25145",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 December 2017",
}
@Article{Rajendiran:2018:PBP,
author = "Nivedita Rajendiran and Jacob D. Durrant",
title = "{Pyrite}: a {\tt blender} plugin for visualizing
molecular dynamics simulations using industry-standard
rendering techniques",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "12",
pages = "748--755",
day = "5",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25155",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 December 2017",
}
@Article{Anonymous:2018:CIVo,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 13",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "13",
pages = "i--i",
day = "15",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25216",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 March 2018",
}
@Article{Anonymous:2018:IIm,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "13",
pages = "757--761",
day = "15",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24972",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 March 2018",
}
@Article{Sachse:2018:PAP,
author = "Torsten Sachse and Todd J. Mart{\'\i}nez and Benjamin
Dietzek and Martin Presselt",
title = "A program for automatically predicting supramolecular
aggregates and its application to urea and porphin",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "13",
pages = "763--772",
day = "15",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25151",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 January 2018",
}
@Article{An:2018:TIC,
author = "Beibei An and Keke Wen and Songyan Feng and Xiao Pan
and Wenpeng Wu and Xugeng Guo and Jinglai Zhang",
title = "Theoretical insights into the {1D}-charge transport
properties in a series of hexaazatrinaphthylene-based
discotic molecules",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "13",
pages = "773--779",
day = "15",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25152",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 December 2017",
}
@Article{Shil:2018:PRS,
author = "Suranjan Shil and Carmen Herrmann",
title = "Performance of range-separated hybrid
exchange-correlation functionals for the calculation of
magnetic exchange coupling constants of organic
diradicals",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "13",
pages = "780--787",
day = "15",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25153",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 December 2017",
}
@Article{Unsleber:2018:SSQ,
author = "Jan P. Unsleber and Thomas Dresselhaus and Kevin Klahr
and David Schnieders and Michael B{\"o}ckers and Dennis
Barton and Johannes Neugebauer",
title = "{Serenity}: a subsystem quantum chemistry program",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "13",
pages = "788--798",
day = "15",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25162",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 January 2018",
}
@Article{Zheng:2018:YIB,
author = "Min Zheng and Mark P. Waller",
title = "{Yoink}: an interaction-based partitioning {API}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "13",
pages = "799--806",
day = "15",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25146",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 January 2018",
}
@Article{Odinokov:2018:PAD,
author = "Alexey V. Odinokov and Nikita O. Dubinets and
Alexander A. Bagaturyants",
title = "{pyEFP}: Automatic decomposition of the complex
molecular systems into rigid polarizable fragments",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "13",
pages = "807--814",
day = "15",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25149",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 December 2017",
}
@Article{Anonymous:2018:CIVp,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 14",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "14",
pages = "i--i",
day = "30",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25224",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 April 2018",
}
@Article{Anonymous:2018:IIn,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "14",
pages = "815--819",
day = "30",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24976",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 April 2018",
}
@Article{Bukharov:2018:HCI,
author = "Mikhail S. Bukharov and Valery G. Shtyrlin and Edward
M. Gilyazetdinov and Nikita Yu. Serov and Timur I.
Madzhidov",
title = "Hydration of {copper(II)} amino acids complexes",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "14",
pages = "821--826",
day = "30",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25154",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 December 2017",
}
@Article{Ghorai:2018:PSL,
author = "Sankar Ghorai and Pinaki Chaudhury",
title = "Predicting stability limits for pure and doped
dicationic noble gas clusters undergoing {Coulomb}
explosion: a parallel tempering based study",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "14",
pages = "827--838",
day = "30",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25156",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 December 2017",
}
@Article{Johnson:2018:HBM,
author = "Sarah N. Johnson and Gregory S. Tschumper",
title = "Hydrogen bonding in the mixed {HF\slash HCl} dimer: Is
it better to give or receive?",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "14",
pages = "839--843",
day = "30",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25157",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 January 2018",
}
@Article{Banerjee:2018:CPS,
author = "Jaita Banerjee and Stefan Behnle and Martin C. E.
Galbraith and Volker Settels and Bernd Engels and Ralf
Tonner and Reinhold F. Fink",
title = "Comparison of the periodic slab approach with the
finite cluster description of metal-organic interfaces
at the example of {PTCDA} on {Ag(110)}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "14",
pages = "844--852",
day = "30",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25159",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 February 2018",
}
@Article{Szeleszczuk:2018:DCC,
author = "Lukasz Szeleszczuk and Dariusz Maciej Pisklak and
Monika Zieli{\'n}ska-Pisklak",
title = "Does the choice of the crystal structure influence the
results of the periodic {DFT} calculations? {A} case of
glycine alpha polymorph {GIPAW NMR} parameters
computations",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "14",
pages = "853--861",
day = "30",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25161",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 January 2018",
}
@Article{Alvarez-Thon:2018:SOE,
author = "Luis Alvarez-Thon and Natalia Inostroza-Pino",
title = "Spin-orbit effects on magnetically induced current
densities in the {$ M^-_5 $} clusters ({$M$ = N, P, As,
Sb, Bi, Mc})",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "14",
pages = "862--868",
day = "30",
month = may,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25170",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 February 2018",
}
@Article{Anonymous:2018:CIVq,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 15",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "15",
pages = "i--i",
day = "5",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25233",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 April 2018",
}
@Article{Anonymous:2018:IIo,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "15",
pages = "869--873",
day = "5",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24980",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 April 2018",
}
@Article{Xu:2018:PLE,
author = "Enhua Xu and Seiichiro L. Ten-no",
title = "Partially linearized external models to active-space
coupled-cluster through connected hextuple
excitations",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "15",
pages = "875--880",
day = "5",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25163",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 January 2018",
}
@Article{Anjali:2018:PRP,
author = "Bai Amutha Anjali and Cherumuttathu H. Suresh",
title = "Predicting reduction potentials of 1,3,6-triphenyl
fulvenes using molecular electrostatic potential
analysis of substituent effects",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "15",
pages = "881--888",
day = "5",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25164",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 January 2018",
}
@Article{Sun:2018:CPD,
author = "Chuancai Sun and Lijuan Zhu and Chao Zhang and Ce Song
and Cuihong Wang and Meiling Zhang and Yaoming Xie and
Henry F. {Schaefer III}",
title = "Conformers, properties, and docking mechanism of the
anticancer drug docetaxel: {DFT} and molecular dynamics
studies",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "15",
pages = "889--900",
day = "5",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25165",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 January 2018",
}
@Article{Suresh:2018:NBS,
author = "Cherumuttathu H. Suresh and Neetha Mohan and Therese
Davis Della",
title = "A {Noncovalent Binding Strategy} to {Capture Noble
Gases}, {Hydrogen} and {Nitrogen}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "15",
pages = "901--908",
day = "5",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25167",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 January 2018",
}
@Article{Kobayashi:2018:AEC,
author = "Masato Kobayashi and Toshikazu Fujimori and Tetsuya
Taketsugu",
title = "Automated error control in divide-and-conquer
self-consistent field calculations",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "15",
pages = "909--916",
day = "5",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25174",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 February 2018",
}
@Article{Martins:2018:WQW,
author = "Jo{\~a}o Paulo Ataide Martins and Marco Ant{\^o}nio
Rougeth de Oliveira and M{\'a}rio S{\'e}rgio Oliveira
de Queiroz",
title = "{Web-4D-QSAR}: a web-based application to generate
{4D-QSAR} descriptors",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "15",
pages = "917--924",
day = "5",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25166",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 February 2018",
}
@Article{Anonymous:2018:CIVr,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 16",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "16",
pages = "i--i",
day = "15",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25344",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 May 2018",
}
@Article{Anonymous:2018:IIp,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "16",
pages = "925--929",
day = "15",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24984",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 May 2018",
}
@Article{Shiraogawa:2018:FED,
author = "Takafumi Shiraogawa and Masahiro Ehara and Sandro
Jurinovich and Lorenzo Cupellini and Benedetta
Mennucci",
title = "{Frenkel}-exciton decomposition analysis of circular
dichroism and circularly polarized luminescence for
multichromophoric systems",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "16",
pages = "931--935",
day = "15",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25169",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 January 2018",
}
@Article{Bhatia:2018:TMC,
author = "Harsh Bhatia and Attila G. Gyulassy and Vincenzo Lordi
and John E. Pask and Valerio Pascucci and Peer-Timo
Bremer",
title = "{Topo MS}: Comprehensive topological exploration for
molecular and condensed-matter systems",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "16",
pages = "936--952",
day = "15",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25181",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 March 2018",
}
@Article{Zuvela:2018:IAB,
author = "Petar Zuvela and Jonathan David and Ming Wah Wong",
title = "Interpretation of {ANN-based} {QSAR} models for
prediction of antioxidant activity of flavonoids",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "16",
pages = "953--963",
day = "15",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25168",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 February 2018",
}
@Article{Kondo:2018:AER,
author = "Yusuke Kondo and Masato Kobayashi and Tomoko Akama and
Takeshi Noro and Tetsuya Taketsugu",
title = "All-electron relativistic computations on the
low-lying electronic states, bond length, and
vibrational frequency of {CeF} diatomic molecule with
spin-orbit coupling effects",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "16",
pages = "964--972",
day = "15",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25171",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 January 2018",
}
@Article{deLange:2018:FBD,
author = "Jurgens H. de Lange and Daniel M. E. van Niekerk and
Ignacy Cukrowski",
title = "{FALDI-based} decomposition of an atomic interaction
line leads to {$3$D} representation of the multicenter
nature of interactions",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "16",
pages = "973--985",
day = "15",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25175",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 February 2018",
}
@Article{Mena-Ulecia:2018:SAB,
author = "Karel Mena-Ulecia and Fabian Gonzalez-Norambuena and
Ariela Vergara-Jaque and Horacio Poblete and William
Tiznado and Julio Caballero",
title = "Study of the affinity between the protein kinase {PKA}
and homoarginine-containing peptides derived from
kemptide: Free energy perturbation {(FEP)}
calculations",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "16",
pages = "986--992",
day = "15",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25176",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 February 2018",
}
@Article{Parida:2018:NIP,
author = "Rakesh Parida and Santanab Giri",
title = "Negative influence of p {K$_a$} on activation energy
barrier: a case study for double proton transfer
reaction in inorganic acid dimers",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "16",
pages = "993--998",
day = "15",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25177",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 February 2018",
}
@Article{Vanduyfhuys:2018:EQF,
author = "Louis Vanduyfhuys and Steven Vandenbrande and Jelle
Wieme and Michel Waroquier and Toon Verstraelen and
Veronique {Van Speybroeck}",
title = "Extension of the {QuickFF} force field protocol for an
improved accuracy of structural, vibrational,
mechanical and thermal properties of metal-organic
frameworks",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "16",
pages = "999--1011",
day = "15",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25173",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 February 2018",
}
@Article{Anonymous:2018:CIVs,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 17",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "17",
pages = "i--i",
day = "30",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25357",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 May 2018",
}
@Article{Anonymous:2018:IIq,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "17",
pages = "1013--1017",
day = "30",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24988",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 May 2018",
}
@Article{Matta:2018:QCI,
author = "Ch{\'e}rif F. Matta",
title = "Quantum crystallography: From the intersection to the
union of crystallography and quantum mechanics",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "17",
pages = "1019--1020",
day = "30",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25352",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 May 2018",
}
@Article{Massa:2018:QCP,
author = "Lou Massa and Ch{\'e}rif F. Matta",
title = "Quantum crystallography: a perspective",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "17",
pages = "1021--1028",
day = "30",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25102",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 November 2017",
}
@Article{Tsirelson:2018:EDQ,
author = "Vladimir Tsirelson",
title = "Early days of quantum crystallography: a personal
account",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "17",
pages = "1029--1037",
day = "30",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24893",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 August 2017",
}
@Article{Polkosnik:2018:SDR,
author = "Walter Polkosnik and Lou Massa",
title = "Single determinant {$N$}-representability and the
kernel energy method applied to water clusters",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "17",
pages = "1038--1043",
day = "30",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25064",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 October 2017",
}
@Article{Fias:2018:RFS,
author = "Stijn Fias and Farnaz Heidar-Zadeh and James S. M.
Anderson and Paul W. Ayers and Robert G. Parr",
title = "A reference-free stockholder partitioning method based
on the force on electrons",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "17",
pages = "1044--1050",
day = "30",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25114",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 November 2017",
}
@Article{Anderson:2018:GSZ,
author = "James S. M. Anderson and Paul W. Ayers",
title = "The general setting for the zero-flux condition: the
{Lagrangian} and zero-flux conditions that give the
{Heisenberg} equation of motion",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "17",
pages = "1051--1058",
day = "30",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25135",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 January 2018",
}
@Article{Cohen:2018:EPP,
author = "Leon Cohen",
title = "The eigenvalue problem in phase space",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "17",
pages = "1059--1067",
day = "30",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24884",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 July 2017",
}
@Article{Frishberg:2018:CSE,
author = "Carol Frishberg and Leon Cohen",
title = "Contracted {Schr{\"o}dinger} equation in quantum
phase-space",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "17",
pages = "1068--1075",
day = "30",
month = jun,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24883",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 July 2017",
}
@Article{Anonymous:2018:CIVt,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 18",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "18",
pages = "i--i",
day = "5",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25365",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2018",
}
@Article{Anonymous:2018:IIr,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "18",
pages = "1077--1081",
day = "5",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24992",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2018",
}
@Article{Sahni:2018:GST,
author = "Viraht Sahni",
title = "Generalization of the {Schr{\"o}dinger} Theory of
Electrons",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "18",
pages = "1083--1089",
day = "5",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24888",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 August 2017",
}
@Article{Nikolaienko:2018:EBE,
author = "Tymofii Yu. Nikolaienko and Eugene S. Kryachko and
Grygoriy A. Dolgonos",
title = "On the {Existence} of {He--He} Bond in the Endohedral
Fullerene {He$_2$ @C$_{60}$}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "18",
pages = "1090--1102",
day = "5",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25061",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 September 2017",
}
@Article{Jara-Cortes:2018:EAC,
author = "Jes{\'u}s Jara-Cort{\'e}s and Jes{\'u}s
Hern{\'a}ndez-Trujillo",
title = "Energetic {Analysis} of {Conjugated Hydrocarbons
Using} the {Interacting Quantum Atoms Method}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "18",
pages = "1103--1111",
day = "5",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25089",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 October 2017",
}
@Article{Gatti:2018:EDS,
author = "Carlo Gatti and Giovanni Macetti and Russell J. Boyd
and Ch{\'e}rif F. Matta",
title = "An {Electron Density Source-Function Study} of {DNA
Base Pairs} in {Their Neutral} and {Ionized Ground
States$^+$}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "18",
pages = "1112--1128",
day = "5",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25222",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 April 2018",
}
@Article{Farley:2018:SMN,
author = "Christopher Farley and Amit Aggarwal and Sunaina Singh
and Aaron Dolor and Philip To and Alexander Falber and
Maxwell Crossley and Charles Michael Drain",
title = "A {Structural Model} of {Nitro-Porphyrin Dyes Based}
on {Spectroscopy} and {Density Functional Theory}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "18",
pages = "1129--1142",
day = "5",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24887",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 July 2017",
}
@Article{Caruso:2018:XRC,
author = "Francesco Caruso and Sarah Paumier and Miriam Rossi",
title = "X-Ray {Crystal Structure} of {Embelin} and {Its DFT
Scavenging} of {Superoxide Radical}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "18",
pages = "1143--1148",
day = "5",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24915",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 August 2017",
}
@Article{Farren-Dai:2018:CSP,
author = "Marco Farren-Dai and Stanley Cameron and Michel B.
Johnson and Khashayar Ghandi",
title = "Crystal {Structure} and {Properties} of
{Imidazo-Pyridine Ionic Liquids}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "18",
pages = "1149--1157",
day = "5",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25091",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 October 2017",
}
@Article{Shibl:2018:WHN,
author = "Mohamed F. Shibl and Salvador Moncho and Edward N.
Brothers",
title = "What {Happens Without Nickel? Cyclization Reactions}
of {Ethylene} with {Ethanedithial} and {Related
Molecules}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "18",
pages = "1158--1167",
day = "5",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25142",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 December 2017",
}
@Article{Anonymous:2018:CIVu,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 19",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "i--i",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25372",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 June 2018",
}
@Article{Anonymous:2018:IIs,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "1169--1176",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.24996",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 June 2018",
}
@Article{Jablonski:2018:HTB,
author = "Miroslaw Jablo{\'n}ski",
title = "Hydride-Triel {Bonds}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "1177--1191",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25178",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 February 2018",
}
@Article{Yoshii:2018:PTE,
author = "Noriyuki Yoshii and Yoshimichi Andoh and Susumu
Okazaki",
title = "Pressure tensor for electrostatic interaction
calculated by fast multipole method with periodic
boundary condition",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "1192--1199",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25179",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 February 2018",
}
@Article{Minh:2018:PTI,
author = "David D. L. Minh",
title = "Power transformations improve interpolation of grids
for molecular mechanics interaction energies",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "1200--1207",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25180",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 February 2018",
}
@Article{Schacht:2018:AOF,
author = "Julia Schacht and Johannes Horst Budau and Nicola
Gaston and Beate Paulus",
title = "Aluminum oxo-fluoride clusters: a first principle
investigation of stability, synthetic considerations,
and the interaction with water",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "1208--1214",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25183",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 February 2018",
}
@Article{Escorcia:2018:MDS,
author = "Andr{\'e}s M. Escorcia and Jeaphianne P. M. van Rijn
and Gui-Juan Cheng and Patrick Schrepfer and Thomas B.
Br{\"u}ck and Walter Thiel",
title = "Molecular dynamics study of taxadiene synthase
catalysis",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "1215--1225",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25184",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 February 2018",
}
@Article{Sharma:2018:NHS,
author = "Bikramjit Sharma and Amalendu Chandra",
title = "Nature of hydration shells of a polyoxy-anion with a
large cationic centre: the case of iodate ion in
water",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "1226--1235",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25185",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 February 2018",
}
@Article{Shoaf:2018:TBA,
author = "Ashley L. Shoaf and Craig A. Bayse",
title = "Trigger bond analysis of nitroaromatic energetic
materials using {Wiberg} bond indices",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "1236--1248",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25186",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 February 2018",
}
@Article{Lopez:2018:PMC,
author = "Alvaro J. Lopez and Leandro Mart{\'\i}nez",
title = "Parametric models to compute tryptophan fluorescence
wavelengths from classical protein simulations",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "1249--1258",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25188",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 February 2018",
}
@Article{Fredin:2018:SCI,
author = "Lisa A. Fredin and Thomas C. Allison",
title = "Semiempirical configuration interaction calculations
for ru-centered dyes*",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "1259--1266",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25190",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 February 2018",
}
@Article{Akbarzadeh:2018:PCN,
author = "Hamed Akbarzadeh and Mohsen Abbaspour and Esmat
Mehrjouei and Samira Ramezanzadeh",
title = "{Pt-Co} nanocluster in hollow carbon nanospheres",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "1267--1274",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25191",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 February 2018",
}
@Article{Shupanov:2018:MPC,
author = "Ruslan Shupanov and Alexander Chertovich and Pavel
Kos",
title = "Micellar polymerization: Computer simulations by
dissipative particle dynamics",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "1275--1284",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25194",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 February 2018",
}
@Article{Laun:2018:CGB,
author = "Joachim Laun and Daniel Vilela Oliveira and Thomas
Bredow",
title = "Consistent {Gaussian} basis sets of double- and
triple-zeta valence with polarization quality of the
fifth period for solid-state calculations",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "1285--1290",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25195",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 February 2018",
}
@Article{Hayami:2018:MDC,
author = "Tomonori Hayami and Kota Kasahara and Haruki Nakamura
and Junichi Higo",
title = "Molecular dynamics coupled with a virtual system for
effective conformational sampling",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "1291--1299",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25196",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 February 2018",
}
@Article{Szeleszczuk:2018:CWP,
author = "Lukasz Szeleszczuk and Dariusz Maciej Pisklak and
Monika Zieli{\'n}ska-Pisklak",
title = "Can we predict the structure and stability of
molecular crystals under increased pressure?
{First}-principles study of glycine phase transitions",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "1300--1306",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25198",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 March 2018",
}
@Article{Wong:2018:SMD,
author = "Chung F. Wong",
title = "Steered molecular dynamics simulations for uncovering
the molecular mechanisms of drug dissociation and for
drug screening: a test on the focal adhesion kinase",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "1307--1318",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25201",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 March 2018",
}
@Article{Takayanagi:2018:ARP,
author = "Toshiyuki Takayanagi and Taiki Nakatomi",
title = "Automated reaction path searches for spin-forbidden
reactions",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "1319--1326",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25202",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 March 2018",
}
@Article{Koput:2018:IPE,
author = "Jacek Koput",
title = "Ab initio potential energy surface and
vibration-rotation energy levels of germanium
dicarbide, {GeC$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "1327--1334",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25204",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 March 2018",
}
@Article{Buchholz:2018:ALE,
author = "Hannes Konrad Buchholz and Matthias Stein",
title = "Accurate lattice energies of organic molecular
crystals from periodic {Turbomole} calculations",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "1335--1343",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25205",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 March 2018",
}
@Article{Fernandes:2018:MVP,
author = "Henrique S. Fernandes and Maria J. Ramos and Nuno M.
F. S. A. Cerqueira",
title = "{molUP}: a {VMD} plugin to handle {QM} and {ONIOM}
calculations using the {Gaussian} software",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "1344--1353",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25189",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 February 2018",
}
@Article{Mermelstein:2018:FFG,
author = "Daniel J. Mermelstein and Charles Lin and Gard Nelson
and Rachael Kretsch and J. Andrew McCammon and Ross C.
Walker",
title = "Fast and flexible {GPU} accelerated binding free
energy calculations within the amber molecular dynamics
package",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "19",
pages = "1354--1358",
day = "15",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25187",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 March 2018",
}
@Article{Anonymous:2018:CIVv,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 20",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1--1",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25379",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 July 2018",
}
@Article{Anonymous:2018:CIVw,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 20",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1--1",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25521",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 July 2018",
}
@Article{Anonymous:2018:IIt,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1359--1366",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25000",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 July 2018",
}
@Article{Sproviero:2018:INE,
author = "Eduardo M. Sproviero",
title = "Intramolecular Natural Energy Decomposition Analysis:
Applications to the Rational Design of Foldamers",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1367--1386",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25127",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 July 2018",
}
@Article{Lin:2018:TSN,
author = "Chih-Kai Lin",
title = "Theoretical study of nitrogen-doped graphene
nanoflakes: Stability and spectroscopy depending on
dopant types and flake sizes",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1387--1397",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25206",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 March 2018",
}
@Article{Zhao:2018:ABD,
author = "Peiwen Zhao and Yuxiang Bu",
title = "Azobenzene-bridged diradical {Janus} nucleobases with
photo-converted magnetic properties between
antiferromagnetic and ferromagnetic couplings",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1398--1405",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25207",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 March 2018",
}
@Article{Ninno:2018:RSG,
author = "Domenico Ninno and Giovanni Cantele and Fabio Trani",
title = "Real-space grid representation of momentum and kinetic
energy operators for electronic structure
calculations",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1406--1412",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25208",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 March 2018",
}
@Article{Haack:2018:DIB,
author = "Rebekka Haack and Stephan Schulz and Georg Jansen",
title = "Dispersion interactions between neighboring {Bi} atoms
in {(BiH$_3$)$_2$} and {Te(BiR$_2$)$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1413--1423",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25209",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 March 2018",
}
@Article{deCarvalho:2018:EMT,
author = "E. F. V. de Carvalho and O. Roberto-Neto",
title = "Effects of multidimensional tunneling in the kinetics
of hydrogen abstraction reactions of {O($^3$P)} with
{CH$_3$OCHO}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1424--1432",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25211",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 April 2018",
}
@Article{Raeker:2018:SOS,
author = "Tim Raeker and Bj{\"o}rn Jansen and Dominik Behrens
and Bernd Hartke",
title = "Simulations of optically switchable molecular machines
for particle transport",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1433--1443",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25212",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 March 2018",
}
@Article{Wu:2018:TPP,
author = "Kedi Wu and Zhixiong Zhao and Renxiao Wang and Guo-Wei
Wei",
title = "Top {P--S}: Persistent homology-based multi-task deep
neural networks for simultaneous predictions of
partition coefficient and aqueous solubility",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1444--1454",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25213",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 April 2018",
}
@Article{Edorh:2018:IUE,
author = "Semeho Prince A. Edorh and St{\'e}phane Redon",
title = "Incremental update of electrostatic interactions in
adaptively restrained particle simulations",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1455--1469",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25215",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 April 2018",
}
@Article{Wolanski:2018:CSZ,
author = "Lukasz Wola{\'n}ski and Dawid Grabarek and Tadeusz
Andruni{\'o}w",
title = "Is the choice of a standard zeroth-order {Hamiltonian}
in {CASPT2} ansatz optimal in calculations of
excitation energies in protonated and unprotonated
{Schiff} bases of retinal?",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1470--1480",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25217",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 April 2018",
}
@Article{Zhou:2018:RPA,
author = "Hongyu Zhou and Zheng Dong and Peng Tao",
title = "Recognition of protein allosteric states and residues:
Machine learning approaches",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1481--1490",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25218",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 March 2018",
}
@Article{Kasahara:2018:TDP,
author = "Kento Kasahara and Hirofumi Sato",
title = "Time-dependent pair distribution functions based on
{Smoluchowski} equation and application to an
electrolyte solution",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1491--1497",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25219",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 March 2018",
}
@Article{Ohno:2018:QCE,
author = "Koichi Ohno and Yoshitomo Kodaya and Hideo Yamakado",
title = "Quantum chemical exploration of formaldehyde clusters
{(H$_2$CO)$_n$} ($n$ = 2--4)",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1498--1507",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25220",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 April 2018",
}
@Article{Alipour:2018:DMM,
author = "Mojtaba Alipour",
title = "Dipole moments of molecules with multi-reference
character from optimally tuned range-separated density
functional theory",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1508--1516",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25221",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 April 2018",
}
@Article{deLange:2018:EEE,
author = "Jurgens H. de Lange and Ignacy Cukrowski",
title = "Exact and exclusive electron localization indices
within {QTAIM} atomic basins",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1517--1530",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25223",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 April 2018",
}
@Article{Heinen:2018:CPP,
author = "Marco Heinen",
title = "Calculating particle pair potentials from fluid-state
pair correlations: Iterative {Ornstein--Zernike}
inversion",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1531--1543",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25225",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 April 2018",
}
@Article{Sakata:2018:FCD,
author = "Ken Sakata",
title = "Force constant decomposition for penta-coordinated
{$X$H$_3$Cl$_2^-$ ($X$ = C, Si, Ge)} structures",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1544--1550",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25226",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 April 2018",
}
@Article{Sakuraba:2018:PEZ,
author = "Shun Sakuraba and Ikuo Fukuda",
title = "Performance evaluation of the zero-multipole summation
method in modern molecular dynamics software",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1551--1560",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25228",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 May 2018",
}
@Article{Pansini:2018:MUE,
author = "F. N. N. Pansini and F. A. L. de Souza and C. T.
Campos",
title = "Molecules under external electric field: On the
changes in the electronic structure and validity limits
of the theoretical predictions",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1561--1567",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25229",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 April 2018",
}
@Article{Johnson:2018:CAT,
author = "Quentin R. Johnson and Richard J. Lindsay and Tongye
Shen",
title = "{CAMERRA}: an analysis tool for the computation of
conformational dynamics by evaluating residue-residue
associations",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "20",
pages = "1568--1578",
day = "30",
month = jul,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25192",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 February 2018",
}
@Article{Anonymous:2018:CIVx,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 21",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "21",
pages = "C1",
day = "5",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25388",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 July 2018",
}
@Article{Anonymous:2018:CIVy,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 21",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "21",
pages = "C2",
day = "5",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25526",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 July 2018",
}
@Article{Anonymous:2018:IIu,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "21",
pages = "1579--1584",
day = "5",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25004",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 July 2018",
}
@Article{Lutz-Kappelman:2018:MOM,
author = "Laura Lutz-Kappelman and Yuemei Zhang and Gordon J.
Miller",
title = "Magnetic ordering and metal-atom site preference in
tetragonal {CrMnAs}: Electronic correlation effects",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "21",
pages = "1585--1593",
day = "5",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25230",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 April 2018",
}
@Article{Avdoshenko:2018:FFC,
author = "Stanislav M. Avdoshenko",
title = "Fullerene {Faraday} cage keeps magnetic properties of
inner cluster pristine",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "21",
pages = "1594--1598",
day = "5",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25231",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 April 2018",
}
@Article{Kozlov:2018:CES,
author = "Maxim I. Kozlov and Vladimir V. Poddubnyy and Ilya O.
Glebov",
title = "Calculation of the excited states properties of {LH1}
complex of \bioname{Thermochromatium tepidum}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "21",
pages = "1599--1606",
day = "5",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25232",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 April 2018",
}
@Article{Romanova:2018:EEN,
author = "Anna Romanova and Konstantin Lyssenko and Ivan
Ananyev",
title = "Estimations of energy of noncovalent bonding from
integrals over interatomic zero-flux surfaces:
Correlation trends and beyond",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "21",
pages = "1607--1616",
day = "5",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25235",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 April 2018",
}
@Article{Wang:2018:FBQ,
author = "Yaqian Wang and Jinfeng Liu and Jinjin Li and Xiao
He",
title = "Fragment-based quantum mechanical calculation of
protein-protein binding affinities",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "21",
pages = "1617--1628",
day = "5",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25236",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 April 2018",
}
@Article{Soniya:2018:FEL,
author = "Kumari Soniya and Amalendu Chandra",
title = "Free energy landscapes of prototropic tautomerism in
pyridoxal 5'-phosphate {Schiff} bases at the active
site of an enzyme in aqueous medium",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "21",
pages = "1629--1638",
day = "5",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25338",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2018",
}
@Article{Li:2018:FAS,
author = "Yang Li and Junsheng Chen and Tian-Shu Chu",
title = "Fluoride anion sensing mechanism of a {BODIPY-linked}
hydrogen-bonding probe",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "21",
pages = "1639--1647",
day = "5",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25341",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 May 2018",
}
@Article{Klamt:2018:RCC,
author = "Andreas Klamt and Michael Diedenhofen",
title = "A refined cavity construction algorithm for the
conductor-like screening model",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "21",
pages = "1648--1655",
day = "5",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25342",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2018",
}
@Article{Cummins:2018:RMC,
author = "Peter L. Cummins and Babu Kannappan and Jill E.
Gready",
title = "Revised mechanism of carboxylation of
ribulose-1,5-biphosphate by {Rubisco} from large scale
quantum chemical calculations",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "21",
pages = "1656--1665",
day = "5",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25343",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2018",
}
@Article{Dombrowsky:2018:SAA,
author = "Maximilian J. Dombrowsky and Sven Jager and Benjamin
Schiller and Benjamin E. Mayer and Sebastian Stammler
and Kay Hamacher",
title = "{StreaMD}: Advanced analysis of molecular dynamics
using {R}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "21",
pages = "1666--1674",
day = "5",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25197",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
https://www.math.utah.edu/pub/tex/bib/s-plus.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 April 2018",
}
@Article{Zanotto:2018:HPC,
author = "Leandro Zanotto and Gabriel Heerdt and Paulo C. T.
Souza and Guido Araujo and Munir S. Skaf",
title = "High performance collision cross section calculation
--- {HPCCS}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "21",
pages = "1675--1681",
day = "5",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25199",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 March 2018",
}
@Article{Huang:2018:MDS,
author = "Jing Huang and Justin A. Lemkul and Peter K. Eastman
and Alexander D. {MacKerell Jr.}",
title = "Molecular dynamics simulations using the {drude}
polarizable force field on {GPUs} with {OpenMM}:
Implementation, validation, and benchmarks",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "21",
pages = "1682--1689",
day = "5",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25339",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:42 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 May 2018",
}
@Article{Anonymous:2018:CIVz,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 22",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "22",
pages = "C1",
day = "15",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25524",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:43 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 August 2018",
}
@Article{Anonymous:2018:CIVba,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 22",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "22",
pages = "C2",
day = "15",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25525",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:43 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 August 2018",
}
@Article{Anonymous:2018:IIv,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "22",
pages = "1691--1696",
day = "15",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25008",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:43 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 August 2018",
}
@Article{Zou:2018:OLR,
author = "Wenli Zou and Ziyu Cai and Jiankang Wang and Kunyu
Xin",
title = "An open library of relativistic core electron density
function for the {QTAIM} analysis with
pseudopotentials",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "22",
pages = "1697--1706",
day = "15",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25214",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:43 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 April 2018",
}
@Article{Aleksandrov:2018:CPD,
author = "Alexey Aleksandrov and Fang-Yu Lin and Beno{\^\i}t
Roux and Alexander D. {MacKerell Jr.}",
title = "Combining the polarizable {Drude} force field with a
continuum electrostatic {Poisson--Boltzmann} implicit
solvation model",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "22",
pages = "1707--1719",
day = "15",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25345",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:43 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 May 2018",
}
@Article{Grabarek:2018:IES,
author = "Dawid Grabarek and Tadeusz Andruni{\'o}w",
title = "Initial excited-state relaxation of locked retinal
protonated {Schiff} base chromophore. {An} insight from
coupled cluster and multireference perturbation theory
calculations",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "22",
pages = "1720--1727",
day = "15",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25346",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:43 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 May 2018",
}
@Article{Lara:2018:PCM,
author = "A. Lara and M. Riquelme and E.
V{\"o}hringer-Martinez",
title = "Partition coefficients of methylated {DNA} bases
obtained from free energy calculations with molecular
electron density derived atomic charges",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "22",
pages = "1728--1737",
day = "15",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25347",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:43 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 May 2018",
}
@Article{Takeuchi:2018:SGM,
author = "Hiroshi Takeuchi",
title = "Size-guided multi-seed heuristic method for geometry
optimization of clusters: Application to benzene
clusters",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "22",
pages = "1738--1746",
day = "15",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25349",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:43 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 May 2018",
}
@Article{DelGaldo:2018:TAS,
author = "Sara {Del Galdo} and Giordano Mancini and Isabella
Daidone and Laura Zanetti Polzi and Andrea Amadei and
Vincenzo Barone",
title = "Tyrosine absorption spectroscopy: Backbone protonation
effects on the side chain electronic properties",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "22",
pages = "1747--1756",
day = "15",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25351",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:43 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2018",
}
@Article{Taherzadeh:2018:PLM,
author = "Ghazaleh Taherzadeh and Yuedong Yang and Haodong Xu
and Yu Xue and Alan Wee-Chung Liew and Yaoqi Zhou",
title = "Predicting lysine-malonylation sites of proteins using
sequence and predicted structural features",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "22",
pages = "1757--1763",
day = "15",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25353",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:43 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2018",
}
@Article{Krajniak:2018:CGM,
author = "Jakub Krajniak and Zidan Zhang and Sudharsan Pandiyan
and Eric Nies and Giovanni Samaey",
title = "Coarse-grained molecular dynamics simulations of
polymerization with forward and backward reactions",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "22",
pages = "1764--1778",
day = "15",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25348",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:43 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 June 2018",
}
@Article{Kramer:2018:ECO,
author = "Tobias Kramer and Matthias Noack and Alexander
Reinefeld and Mirta Rodr{\'\i}guez and Yaroslav
Zelinskyy",
title = "Efficient calculation of open quantum system dynamics
and time-resolved spectroscopy with distributed memory
{HEOM (DM--HEOM)}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "22",
pages = "1779--1794",
day = "15",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25354",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:43 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 June 2018",
}
@Article{Goodarzi:2018:ESP,
author = "Moein Goodarzi and Fariba Nazari and Francesc Illas",
title = "Electronic and structural properties of {Li$_n$
@Be$_2$ B$_8$} ( n = 1-14) and {Li$_n$ @Be$_2$
B$_{36}$} ( n = 1-21) nanoflakes shed light on possible
anode materials for {Li}-based batteries",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "22",
pages = "1795--1805",
day = "15",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25234",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:43 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 May 2018",
}
@Article{Keceli:2018:SSM,
author = "Murat Ke{\c{c}}eli and Fabiano Corsetti and Carmen
Campos and Jose E. Roman and Hong Zhang and {\'A}lvaro
V{\'a}zquez-Mayagoitia and Peter Zapol and Albert F.
Wagner",
title = "{SIESTA--SIPs}: Massively parallel spectrum-slicing
eigensolver for an ab initio molecular dynamics
package",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "22",
pages = "1806--1814",
day = "15",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25350",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:43 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 August 2018",
}
@Article{Clemente-Juan:2018:VPT,
author = "Juan M. Clemente-Juan and Andrew Palii and Boris
Tsukerblat and Eugenio Coronado",
title = "{VIBPACK}: a package to treat multidimensional
electron-vibrational molecular problems with
application to magnetic and optical properties",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "22",
pages = "1815--1827",
day = "15",
month = aug,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25355",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:43 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 August 2018",
}
@Article{Anonymous:2018:CIVbb,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 23",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "23",
pages = "C1",
day = "5",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25642",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 September 2018",
}
@Article{Anonymous:2018:CIVbc,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 23",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "23",
pages = "C2",
day = "5",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25643",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 September 2018",
}
@Article{Anonymous:2018:IIw,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "23",
pages = "1829--1834",
day = "5",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25012",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 September 2018",
}
@Article{Takayanagi:2018:IPD,
author = "Toshiyuki Takayanagi and Taiki Nakatomi and Yoshiteru
Yonetani",
title = "On the ion-pair dissociation mechanisms in the small
{NaCl$ \cdot $ (H$_2$O)$_6$} cluster: a perspective
from reaction path search calculations",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "23",
pages = "1835--1842",
day = "5",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25227",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 April 2018",
}
@Article{Kowsari:2018:SER,
author = "Mohammad H. Kowsari and Leila Tohidifar",
title = "Systematic evaluation and refinement of existing
all-atom force fields for the simulation of liquid
acetonitrile",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "23",
pages = "1843--1853",
day = "5",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25337",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 May 2018",
}
@Article{Dyduch:2018:ECS,
author = "Karol Dyduch and Monika Srebro-Hooper and Bun Yeoul
Lee and Artur Michalak",
title = "Exploring the conformational space of
cobalt({III})-salen catalyst for {CO$_2$} \slash
epoxide copolymerization: Effect of quaternary ammonium
salts on preference of alternative isomers",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "23",
pages = "1854--1867",
day = "5",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25358",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 June 2018",
}
@Article{Petkovic:2018:WHM,
author = "Milena Petkovi{\'c} and Dura Nakarada and Mihajlo
Etinski",
title = "When hydroquinone meets methoxy radical: Hydrogen
abstraction reaction from the viewpoint of interacting
quantum atoms",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "23",
pages = "1868--1877",
day = "5",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25359",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 May 2018",
}
@Article{Singh:2018:IGS,
author = "Raman K. Singh and Takeshi Iwasa and Tetsuya
Taketsugu",
title = "Insights into geometries, stabilities, electronic
structures, reactivity descriptors, and magnetic
properties of bimetallic {Ni$_m$ Cu$_{n - m}$} ($ m =
1, 2$; $ n = 3$--$ 13$) clusters: Comparison with pure
copper clusters",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "23",
pages = "1878--1889",
day = "5",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25361",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 May 2018",
}
@Article{Stuart:2018:DII,
author = "Duncan W. Stuart and Nicholas J. Mosey",
title = "Direct inversion of the iterative subspace with
contracted planewave basis functions",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "23",
pages = "1890--1901",
day = "5",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25362",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 September 2018",
}
@Article{Varadwaj:2018:HMD,
author = "Pradeep R. Varadwaj and Arpita Varadwaj and Helder M.
Marques and Koichi Yamashita",
title = "Halogen in materials design: Chloroammonium lead
triiodide perovskite {(ClNH$_3$PbI$_3$)} a dynamical
bandgap semiconductor in {$3$D} for photovoltaics",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "23",
pages = "1902--1912",
day = "5",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25366",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 September 2018",
}
@Article{Mitsuta:2018:ASM,
author = "Yuki Mitsuta and Shusuke Yamanaka and Takashi Kawakami
and Mitsutaka Okumura",
title = "Automated {Search} of {Minimum Free-Energy Path} by
{Umbrella Integration}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "23",
pages = "1913--1921",
day = "5",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25367",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 September 2018",
}
@Article{Rodriguez:2018:TCA,
author = "Aurelio Rodr{\'\i}guez and Roberto
Rodr{\'\i}guez-Fern{\'a}ndez and Saulo A. V{\'a}zquez
and George L. Barnes and James J. P. Stewart and Emilio
Mart{\'\i}nez-N{\'u}{\~n}ez",
title = "{\tt tsscds2018}: a code for automated discovery of
chemical reaction mechanisms and solving the kinetics",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "23",
pages = "1922--1930",
day = "5",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25370",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 September 2018",
}
@Article{Turcani:2018:SPT,
author = "Lukas Turcani and Enrico Berardo and Kim E. Jelfs",
title = "{\tt stk}: a {Python} toolkit for supramolecular
assembly",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "23",
pages = "1931--1942",
day = "5",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25377",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
https://www.math.utah.edu/pub/tex/bib/python.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 September 2018",
}
@Article{Anonymous:2018:CIVbd,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 24",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "24",
pages = "C1",
day = "15",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25716",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 October 2018",
}
@Article{Lizana:2018:TII,
author = "Ignacio Lizana and Eduardo J. Delgado",
title = "Theoretical insights on the inhibition mechanism of a
class {A} serine hydrolase by avibactam",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "24",
pages = "1943--1948",
day = "15",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25340",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 April 2018",
}
@Article{vonSzentpaly:2018:ESP,
author = "L{\'a}szl{\'o} von Szentp{\'a}ly",
title = "Eliminating symmetry problems in electronegativity
equalization and correcting self-interaction errors in
conceptual {DFT}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "24",
pages = "1949--1969",
day = "15",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25356",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 August 2018",
}
@Article{Ishikawa:2018:RMC,
author = "Takeshi Ishikawa and Kota Sakakura and Yuji
Mochizuki",
title = "{RI}-{MP3} calculations of biomolecules based on the
fragment molecular orbital method",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "24",
pages = "1970--1978",
day = "15",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25368",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 September 2018",
}
@Article{Liu:2018:MHT,
author = "Wenlan Liu and Sofia Canola and Andreas K{\"o}hn and
Bernd Engels and Fabrizia Negri and Reinhold F. Fink",
title = "A model {Hamiltonian} tuned toward high level ab
initio calculations to describe the character of
excitonic states in perylenebisimide aggregates",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "24",
pages = "1979--1989",
day = "15",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25374",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 October 2018",
}
@Article{Nguyen:2018:HDF,
author = "Thao P. Nguyen and Ji Hoon Shim",
title = "Hybrid density functional study on the electronic
structures and properties of {P3HT-PbS} and {P3HT-CdS}
hybrid interface for photovoltaic applications",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "24",
pages = "1990--1999",
day = "15",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25378",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 October 2018",
}
@Article{Thompson:2018:PPC,
author = "Helen Nathalia Thompson and Claudia Elizabeth Thompson
and Rafael Andrade Caceres and Laurent Emmanuel
Dardenne and Paulo Augusto Netz and Hubert Stassen",
title = "Prion protein conversion triggered by acidic
condition: a molecular dynamics study through different
force fields",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "24",
pages = "2000--2011",
day = "15",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25380",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 September 2018",
}
@Article{Dauzhenka:2018:CFE,
author = "Taras Dauzhenka and Petras J. Kundrotas and Ilya A.
Vakser",
title = "Computational {Feasibility} of an {Exhaustive Search}
of {Side-Chain Conformations} in {Protein-Protein
Docking}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "24",
pages = "2012--2021",
day = "15",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25381",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 September 2018",
}
@Article{Urquiza-Carvalho:2018:EAE,
author = "Gabriel A. Urquiza-Carvalho and Gerd B. Rocha and
Rafael L{\'o}pez",
title = "Efficient algorithm for expanding theoretical electron
densities in {Canterakis--Zernike} functions",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "24",
pages = "2022--2032",
day = "15",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25376",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:44 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 October 2018",
}
@Article{Anonymous:2018:CIVbe,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 25",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "25",
pages = "C1",
day = "30",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25023",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 October 2018",
}
@Article{Anonymous:2018:IIx,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "25",
pages = "2033--2038",
day = "30",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25020",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 October 2018",
}
@Article{Nakata:2018:ASD,
author = "Hiroya Nakata and Dmitri G. Fedorov",
title = "Analytic second derivatives for the efficient
electrostatic embedding in the fragment molecular
orbital method",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "25",
pages = "2039--2050",
day = "30",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25360",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 October 2018",
}
@Article{Dix:2018:WDW,
author = "James Dix and Leo Lue and Paola Carbone",
title = "Why different water models predict different
structures under {2D} confinement",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "25",
pages = "2051--2059",
day = "30",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25369",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 September 2018",
}
@Article{Sugiura:2018:ROV,
author = "Yutaro Sugiura and Kento Suzuki and Toshiyuki
Takayanagi and Yukiumi Kita and Masanori Tachikawa",
title = "Reduction of {OH} vibrational frequencies in amino
acids by positron attachment",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "25",
pages = "2060--2066",
day = "30",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25387",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 October 2018",
}
@Article{Inakollu:2018:SBC,
author = "V. S. Sandeep Inakollu and Haibo Yu",
title = "A systematic benchmarking of computational vibrational
spectroscopy with {DFTB3}: Normal mode analysis and
{Fast Fourier Transform} dipole autocorrelation
function",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "25",
pages = "2067--2078",
day = "30",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25390",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 October 2018",
}
@Article{Chen:2018:MES,
author = "Wei Chen and Andrew L. Ferguson",
title = "Molecular enhanced sampling with autoencoders:
On-the-fly collective variable discovery and
accelerated free energy landscape exploration",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "25",
pages = "2079--2102",
day = "30",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25520",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 October 2018",
}
@Article{Tran:2018:SSE,
author = "Van Tan Tran and Quoc Tri Tran",
title = "Spin State Energetics of {VGe$_n^{- \slash 0}$} ($n$ =
5--7) Clusters and New Assignments of the Anion
Photoelectron Spectra",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "25",
pages = "2103--2109",
day = "30",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25527",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 September 2018",
}
@Article{Roe:2018:PCE,
author = "Daniel R. Roe and Thomas E. {Cheatham III}",
title = "Parallelization of {CPPTRAJ} enables large scale
analysis of molecular dynamics trajectory data",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "25",
pages = "2110--2117",
day = "30",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25382",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 October 2018",
}
@Article{Sega:2018:PPP,
author = "Marcello Sega and Gy{\"o}rgy Hantal and Bal{\'a}zs
F{\'a}bi{\'a}n and P{\'a}l Jedlovszky",
title = "{Pytim}: a {Python} package for the interfacial
analysis of molecular simulations",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "25",
pages = "2118--2125",
day = "30",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25384",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
https://www.math.utah.edu/pub/tex/bib/python.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 October 2018",
}
@Article{Nava:2018:IDM,
author = "M. Nava",
title = "Implementing dimer metadynamics using gromacs",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "25",
pages = "2126--2132",
day = "30",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25386",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 October 2018",
}
@Article{Speldrich:2018:CUS,
author = "Manfred Speldrich and Jan van Leusen and Paul
K{\"o}gerler",
title = "{CONDON 3.0}: An Updated Software Package for
Magnetochemical Analysis --- All the Way to Polynuclear
Actinide Complexes",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "25",
pages = "2133--2145",
day = "30",
month = sep,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25389",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 September 2018",
}
@Article{Anonymous:2018:CIVbf,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 26",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "26",
pages = "C1",
day = "5",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25024",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 October 2018",
}
@Article{Anonymous:2018:IIy,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "26",
pages = "2147--2151",
day = "5",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25027",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 October 2018",
}
@Article{Li:2018:SBS,
author = "M. W. Li and P. M. Zimmerman",
title = "Stepwise basis set selection",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "26",
pages = "2153--2162",
day = "5",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25363",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 September 2018",
}
@Article{Evarestov:2018:IRA,
author = "Robert A. Evarestov and Andrei V. Bandura",
title = "Infrared and {Raman} active vibrational modes in
{MoS$_2$}-based nanotubes: Symmetry analysis and
first-principles calculations",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "26",
pages = "2163--2172",
day = "5",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25530",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 October 2018",
}
@Article{Morrison:2018:DBH,
author = "Adrian F. Morrison and Evgeny Epifanovsky and John M.
Herbert",
title = "Double-buffered, heterogeneous {CPU} + {GPU} integral
digestion algorithm for single-excitation calculations
involving a large number of excited states",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "26",
pages = "2173--2182",
day = "5",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25531",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 October 2018",
}
@Article{Jablonski:2018:BPB,
author = "Miroslaw Jablo{\'n}ski",
title = "Bond paths between distant atoms do not necessarily
indicate dominant interactions",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "26",
pages = "2183--2195",
day = "5",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25532",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 October 2018",
}
@Article{Kuenzer:2018:PVC,
author = "Ulrich Kuenzer and Martin Klotz and Thomas S. Hofer",
title = "Probing vibrational coupling via a grid-based quantum
approach --- an efficient strategy for accurate
calculations of localized normal modes in solid-state
systems",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "26",
pages = "2196--2209",
day = "5",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25533",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 October 2018",
}
@Article{Heffernan:2018:SSB,
author = "Rhys Heffernan and Kuldip Paliwal and James Lyons and
Jaswinder Singh and Yuedong Yang and Yaoqi Zhou",
title = "Single-sequence-based prediction of protein secondary
structures and solvent accessibility by deep
whole-sequence learning",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "26",
pages = "2210--2216",
day = "5",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25534",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 October 2018",
}
@Article{Smith:2018:MSS,
author = "Marisa E. Smith and N. J. B. Green and S. M.
Pimblott",
title = "Methods for the {Simulation} of the {Slowing} of
{Low-Energy Electrons} in {Water}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "26",
pages = "2217--2225",
day = "5",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25536",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 September 2018",
}
@Article{Maurer:2018:CFE,
author = "Manuela Maurer and Niels Hansen and Chris
Oostenbrink",
title = "Comparison of free-energy methods using a
tripeptide-water model system",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "26",
pages = "2226--2242",
day = "5",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25537",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 October 2018",
}
@Article{Cammi:2018:ACP,
author = "Roberto Cammi and Bo Chen and Martin Rahm",
title = "Analytical calculation of pressure for confined atomic
and molecular systems using the {eXtreme-Pressure
Polarizable Continuum Model}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "26",
pages = "2243--2250",
day = "5",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25544",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 September 2018",
}
@Article{Stoliaroff:2018:PEU,
author = "Adrien Stoliaroff and St{\'e}phane Jobic and Camille
Latouche",
title = "{PyDEF 2.0}: An Easy to Use Post-treatment Software
for Publishable Charts Featuring a Graphical User
Interface",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "26",
pages = "2251--2261",
day = "5",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25543",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:45 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
https://www.math.utah.edu/pub/tex/bib/python.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 October 2018",
}
@Article{Anonymous:2018:CIVbg,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 27",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "27",
pages = "C1",
day = "15",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25031",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:46 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 October 2018",
}
@Article{Anonymous:2018:IIz,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "27",
pages = "2263--2267",
day = "15",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25028",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:46 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 October 2018",
}
@Article{Wu:2018:RLG,
author = "Xue Wu and Si Zhou and Xiaoming Huang and Maodu Chen
and R. Bruce King and Jijun Zhao",
title = "Revisit of large-gap {Si$_{16}$} clusters
encapsulating group-{IV} metal atoms {(Ti, Zr, Hf)}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "27",
pages = "2268--2272",
day = "15",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25545",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:46 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 September 2018",
}
@Article{Myburgh:2018:CEC,
author = "Dirkie Myburgh and Stuart von Berg and Jan Dillen",
title = "A comparison of energetic criteria to probe the
stabilizing interaction resulting from a bond path
between congested atoms",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "27",
pages = "2273--2282",
day = "15",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25547",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:46 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 August 2018",
}
@Article{deLange:2018:FBC,
author = "Jurgens H. de Lange and Dani{\"e}l M. E. van Niekerk
and Ignacy Cukrowski",
title = "{FALDI-based} criterion for and the origin of an
electron density bridge with an associated (3,-1)
critical point on {Bader}'s molecular graph",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "27",
pages = "2283--2299",
day = "15",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25548",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:46 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 October 2018",
}
@Article{Silanteva:2018:RDE,
author = "Irina Silanteva and Andrei V. Komolkin",
title = "Representation of {DNA} environment: Spiral staircase
distribution function",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "27",
pages = "2300--2306",
day = "15",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25549",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:46 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 October 2018",
}
@Article{Chen:2018:RDH,
author = "Xian Chen and Jian Song and Zhe-Ning Chen and Tan Jin
and Fengqin Long and Hua Xie and Yisong Zheng and Wei
Zhuang and Lu Zhang",
title = "Rational designing of
$8$-hydroxyquinolin-imidazolinone-based fluorescent
protein mutants with dramatically red shifted emission:
a computational study",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "27",
pages = "2307--2315",
day = "15",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25552",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:46 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 October 2018",
}
@Article{Yuan:2018:MIW,
author = "Haiyan Yuan and Lihan Zhu and Wenliang Li and Jingping
Zhang",
title = "Mechanistic insight on water and substrate catalyzed
the synthesis of 3-(1
{H}-indol-$3$-yl)-$2$-(4-methoxybenzyl)isoindolin-$1$-one:
Driving by noncovalent interactions",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "27",
pages = "2316--2323",
day = "15",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25563",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:46 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 October 2018",
}
@Article{Qian:2018:MIB,
author = "Min Qian and Bowen Qin and Haiyan Yuan and Wenliang Li
and Jingping Zhang",
title = "Mechanistic insights into
{N}-Bromosuccinimide-promoted synthesis of
imidazo[1,2-a]pyridine in water: Reactivity mediated by
substrates and solvent",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "27",
pages = "2324--2332",
day = "15",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25564",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:46 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 September 2018",
}
@Article{Hayami:2018:RLS,
author = "Masao Hayami and Junji Seino and Yuya Nakajima and
Masahiko Nakano and Yasuhiro Ikabata and Takeshi
Yoshikawa and Takuro Oyama and Kenta Hiraga and So
Hirata and Hiromi Nakai",
title = "{RAQET}: Large-scale two-component relativistic
quantum chemistry program package",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "27",
pages = "2333--2344",
day = "15",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25364",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:46 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 September 2018",
}
@Article{Anonymous:2018:CIVbh,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 28",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "28",
pages = "C1",
day = "30",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25032",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:46 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 November 2018",
}
@Article{Anonymous:2018:IIba,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "28",
pages = "2345--2349",
day = "30",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25035",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:46 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 November 2018",
}
@Article{Xu:2018:LPS,
author = "Lihua Xu and Anshuman Kumar and Bryan M. Wong",
title = "Linear polarizabilities and second
hyperpolarizabilities of streptocyanines: Results from
broken-symmetry {DFT} and new {CCSD(T)} benchmarks",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "28",
pages = "2350--2359",
day = "30",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25519",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:46 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 October 2018",
}
@Article{Sieradzan:2018:NPN,
author = "Adam K. Sieradzan and Artur Gieldo{\'n} and Yanping
Yin and Yi He and Harold A. Scheraga and Adam Liwo",
title = "A new protein nucleic-acid coarse-grained force field
based on the {UNRES} and {NARES-2P} force fields",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "28",
pages = "2360--2370",
day = "30",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25571",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:46 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 October 2018",
}
@Article{Oliver:2018:IMC,
author = "Antoni Oliver and Christopher A. Hunter and Rafel
Prohens and Josep Lluis Rossell{\'o}",
title = "An improved methodology to compute surface site
interaction points using high density molecular
electrostatic potential surfaces",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "28",
pages = "2371--2377",
day = "30",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25574",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:46 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 October 2018",
}
@Article{Vikramaditya:2018:INE,
author = "Talapunur Vikramaditya and Jeng-Da Chai and Shiang-Tai
Lin",
title = "Impact of non-empirically tuning the range-separation
parameter of long-range corrected hybrid functionals on
ionization potentials, electron affinities, and
fundamental gaps",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "28",
pages = "2378--2384",
day = "30",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25575",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:46 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 September 2018",
}
@Article{Li:2018:MSF,
author = "Jingbai Li and Divya Tadakamalla and Andrey Yu.
Rogachev",
title = "Modulating stability of functionalized fullerene
cations {[R-C$_60$]$^+$} with the nature of {R}-group",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "28",
pages = "2385--2396",
day = "30",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25579",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:46 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 October 2018",
}
@Article{Hu:2018:WLS,
author = "Dan Hu and Xiaoqing Guan and Yukun Wang",
title = "Weighted least square analysis method for free energy
calculations",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "28",
pages = "2397--2404",
day = "30",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25580",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:46 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 October 2018",
}
@Article{Takahashi:2018:REA,
author = "Keisuke Takahashi and Itsuki Miyazato",
title = "Rapid estimation of activation energy in heterogeneous
catalytic reactions via machine learning",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "28",
pages = "2405--2408",
day = "30",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25567",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:46 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 October 2018",
}
@Article{Xu:2018:MIP,
author = "Xianjin Xu and Chengfei Yan and Xiaoqin Zou",
title = "{MDockPeP}: an ab-initio protein-peptide docking
server",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "28",
pages = "2409--2413",
day = "30",
month = oct,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25555",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:46 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 October 2018",
}
@Article{Anonymous:2018:CIVbi,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 29",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "29",
pages = "C1",
day = "5",
month = nov,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25039",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:47 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 November 2018",
}
@Article{Anonymous:2018:IIbb,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "29",
pages = "2415--2419",
day = "5",
month = nov,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25036",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:47 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 November 2018",
}
@Article{Zhou:2018:FNC,
author = "Xiaowang W. Zhou and Michael E. Foster and Ryan B.
Sills",
title = "An {Fe-Ni-Cr} embedded atom method potential for
austenitic and ferritic systems",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "29",
pages = "2420--2431",
day = "5",
month = nov,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25573",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:47 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 October 2018",
}
@Article{Liu:2018:PFF,
author = "Jian-Biao Liu and Xin Chen and Jun-Bo Lu and
Hong-Qiang Cui and Jun Li",
title = "Polarizable force field parameterization and
theoretical simulations of {ThCl$_4$} {-LiCl} molten
salts",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "29",
pages = "2432--2438",
day = "5",
month = nov,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25558",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:47 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 October 2018",
}
@Article{Schulz:2018:SHA,
author = "Christine E. Schulz and Achintya Kumar Dutta and
R{\'o}bert Izs{\'a}k and Dimitrios A. Pantazis",
title = "Systematic {High-Accuracy Prediction} of {Electron
Affinities} for {Biological Quinones}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "29",
pages = "2439--2451",
day = "5",
month = nov,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25570",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:47 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 October 2018",
}
@Article{Mitchell:2018:DFT,
author = "Izaac Mitchell and B{\'a}lint Aradi and Alister J.
Page",
title = "Density functional tight binding-based free energy
simulations in the {DFTB+} program",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "29",
pages = "2452--2458",
day = "5",
month = nov,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25583",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:47 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 September 2018",
}
@Article{Tupikina:2018:OES,
author = "Elena Yu. Tupikina and Alexandra A. Efimova and Gleb
S. Denisov and Peter M. Tolstoy",
title = "Outer electronic shell visualization by {NMR} chemical
shift {Laplacian} of a helium probe",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "29",
pages = "2459--2462",
day = "5",
month = nov,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25585",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:47 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 November 2018",
}
@Article{Schwalbe:2018:FLO,
author = "Sebastian Schwalbe and Torsten Hahn and Simon Liebing
and Kai Trepte and Jens Kortus",
title = "{Fermi--L{\"o}wdin} orbital self-interaction corrected
density functional theory: Ionization potentials and
enthalpies of formation",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "29",
pages = "2463--2471",
day = "5",
month = nov,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25586",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:47 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 October 2018",
}
@Article{Barletta:2018:DFA,
author = "German P. Barletta and Marcia Anahi Hasenahuer and
Maria Silvina Fornasari and Gustavo Parisi and
Sebastian Fernandez-Alberti",
title = "Dynamics fingerprints of active conformers of
epidermal growth factor receptor kinase",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "29",
pages = "2472--2480",
day = "5",
month = nov,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25590",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:47 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 October 2018",
}
@Article{Elias:2018:MIS,
author = "Thiago Castilho Elias and Humberto C{\'e}sar
Brand{\~a}o de Oliveira and Nelson Jos{\'e} Freitas da
Silveira",
title = "{MB-Isoster}: a software for bioisosterism
simulation",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "29",
pages = "2481--2487",
day = "5",
month = nov,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25581",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:47 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 October 2018",
}
@Article{Anonymous:2018:CIVbj,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 30",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "30",
pages = "C1",
day = "15",
month = nov,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25043",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:47 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 November 2018",
}
@Article{Anonymous:2018:IIbc,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "30",
pages = "2489--2493",
day = "15",
month = nov,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25040",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:47 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 November 2018",
}
@Article{Hallen:2018:OOS,
author = "Mark A. Hallen and Jeffrey W. Martin and Adegoke
Ojewole and Jonathan D. Jou and Anna U. Lowegard and
Marcel S. Frenkel and Pablo Gainza and Hunter M.
Nisonoff and Aditya Mukund and Siyu Wang and Graham T.
Holt and David Zhou and Elizabeth Dowd and Bruce R.
Donald",
title = "{OSPREY 3.0}: Open-source protein redesign for you,
with powerful new features",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "30",
pages = "2494--2507",
day = "15",
month = nov,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25522",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:47 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/gnu.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 October 2018",
}
@Article{Coutinho:2018:KOH,
author = "Nayara D. Coutinho and Flavio O. Sanches-Neto and
Valter H. Carvalho-Silva and Heibbe C. B. de Oliveira
and Luiz A. Ribeiro and Vincenzo Aquilanti",
title = "Kinetics of the {OH + HCl $ \to $ H$_2$O + Cl}
reaction: Rate determining roles of stereodynamics and
roaming and of quantum tunneling",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "30",
pages = "2508--2516",
day = "15",
month = nov,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25597",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:47 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 October 2018",
}
@Article{Utecht:2018:DIL,
author = "Manuel Utecht and Tina Gaebel and Tillmann Klamroth",
title = "Desorption induced by low energy charge carriers on
{Si(111)}-$ 7 \times 7 $: First principles molecular
dynamics for benzene derivates",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "30",
pages = "2517--2525",
day = "15",
month = nov,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25607",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:47 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 October 2018",
}
@Article{Raychev:2018:CAS,
author = "Deyan Raychev and Gotthard Seifert and Jens-Uwe Sommer
and Olga Guskova",
title = "A comparative analysis of symmetric
diketopyrrolopyrrole-cored small conjugated molecules
with aromatic flanks: From geometry to charge
transport",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "30",
pages = "2526--2538",
day = "15",
month = nov,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25609",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:47 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 October 2018",
}
@Article{Na:2018:TIN,
author = "Sehee Na and Thomas Steinbrecher and Thorsten
Koslowski",
title = "Thermodynamic integration network approach to ion
transport through protein channels: Perspectives and
limits",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "30",
pages = "2539--2550",
day = "15",
month = nov,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25615",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:47 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 October 2018",
}
@Article{Eberhardt:2018:USA,
author = "J{\'e}r{\^o}me Eberhardt and Roland H. Stote and
Annick Dejaegere",
title = "{Unrolr}: Structural analysis of protein conformations
using stochastic proximity embedding",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "30",
pages = "2551--2557",
day = "15",
month = nov,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25599",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:47 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 November 2018",
}
@Article{Anonymous:2018:CIVbk,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 31",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "31",
pages = "C1",
day = "5",
month = dec,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25044",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:48 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 November 2018",
}
@Article{Anonymous:2018:IIbd,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "31",
pages = "2559--2563",
day = "5",
month = dec,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25047",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:48 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 November 2018",
}
@Article{Beu:2018:CFF,
author = "Titus Adrian Beu and Andrada-Elena Ailenei and
Alexandra Farcas",
title = "{CHARMM} force field for protonated
polyethyleneimine",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "31",
pages = "2564--2575",
day = "5",
month = dec,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25637",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:48 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 October 2018",
}
@Article{Yagi:2018:SMP,
author = "Tomoaki Yagi and Hirofumi Sato",
title = "A simple model of planar membrane: an integral
equation investigation",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "31",
pages = "2576--2581",
day = "5",
month = dec,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25638",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:48 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 November 2018",
}
@Article{Khan:2018:HPT,
author = "Jahanzeb Khan and Yunpeng Liu and Tianqi Zhao and Hua
Geng and Wei Xu and Zhigang Shuai",
title = "High performance thermoelectric materials based on
metal organic coordination polymers through
first-principles band engineering",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "31",
pages = "2582--2588",
day = "5",
month = dec,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25639",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:48 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 November 2018",
}
@Article{Pagola:2018:IRE,
author = "Gabriel I. Pagola and Martin A. B. Larsen and Marta
Ferraro and Stephan P. A. Sauer",
title = "The influence of relativistic effects on nuclear
magnetic resonance spin-spin coupling constant
polarizabilities of {H$_2$ O$_2$}, {H$_2$ S$_2$},
{H$_2$ Se$_2$}, and {H$_2$ Te$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "31",
pages = "2589--2600",
day = "5",
month = dec,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25648",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:48 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 November 2018",
}
@Article{Feng:2018:TST,
author = "Songyan Feng and Keke Wen and Yubing Si and Xugeng Guo
and Jinglai Zhang",
title = "Theoretical studies on thermally activated delayed
fluorescence mechanism of a series of organic
light-emitting diodes emitters comprising
2,7-diphenylamino-9,9-dimethylacridine as electron
donor",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "31",
pages = "2601--2606",
day = "5",
month = dec,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25708",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:48 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 October 2018",
}
@Article{Salvadori:2018:DCB,
author = "Andrea Salvadori and Marco Fus{\`e} and Giordano
Mancini and Sergio Rampino and Vincenzo Barone",
title = "Diving into chemical bonding: an immersive analysis of
the electron charge rearrangement through virtual
reality",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "31",
pages = "2607--2617",
day = "5",
month = dec,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25523",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:48 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 October 2018",
}
@Article{Anonymous:2018:CIVbl,
author = "Anonymous",
title = "Cover Image, Volume 39, Issue 32",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "32",
pages = "C1",
day = "15",
month = dec,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25048",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:48 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 December 2018",
}
@Article{Anonymous:2018:IIbe,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "32",
pages = "2619--2623",
day = "15",
month = dec,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25051",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:48 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 December 2018",
}
@Article{Lemkul:2018:PFF,
author = "Justin A. Lemkul and Alexander D. {MacKerell Jr.}",
title = "Polarizable force field for {RNA} based on the
classical {Drude} oscillator",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "32",
pages = "2624--2646",
day = "15",
month = dec,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25709",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:48 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 December 2018",
}
@Article{Schnack-Petersen:2018:RDH,
author = "Anna Kristina Schnack-Petersen and Pi A. B. Haase and
Rasmus Faber and Patricio F. Provasi and Stephan P. A.
Sauer",
title = "{RPA(D)} and {HRPA(D)}: Two new models for
calculations of {NMR} indirect nuclear spin-spin
coupling constants",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "32",
pages = "2647--2666",
day = "15",
month = dec,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25712",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:48 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 December 2018",
}
@Article{Dandu:2018:PDF,
author = "Naveen K. Dandu and Olajumoke Adeyiga and Dipak Panthi
and Shaina A. Bird and Samuel O. Odoh",
title = "Performance of density functional theory for
describing hetero-metallic active-site motifs for
methane-to-methanol conversion in metal-exchanged
zeolites",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "32",
pages = "2667--2678",
day = "15",
month = dec,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25714",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:48 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 October 2018",
}
@Article{Araki:2018:IAP,
author = "Mitsugu Araki and Hiroaki Iwata and Biao Ma and Atsuto
Fujita and Kei Terayama and Yukari Sagae and Fumie Ono
and Koji Tsuda and Narutoshi Kamiya and Yasushi Okuno",
title = "Improving the {Accuracy} of {Protein-Ligand Binding
Mode Prediction Using} a {Molecular Dynamics-Based
Pocket Generation Approach}",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "32",
pages = "2679--2689",
day = "15",
month = dec,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25715",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:48 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 December 2018",
}
@Article{Narsaria:2018:RDN,
author = "Ayush K. Narsaria and Jordi Poater and C{\'e}lia
Fonseca Guerra and Andreas W. Ehlers and Koop
Lammertsma and F. Matthias Bickelhaupt",
title = "Rational design of near-infrared absorbing organic
dyes: Controlling the {HOMO--LUMO} gap using
quantitative molecular orbital theory",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "32",
pages = "2690--2696",
day = "15",
month = dec,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25731",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:48 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 December 2018",
}
@Article{Bohme:2018:RDM,
author = "Michael B{\"o}hme and Winfried Plass",
title = "{rhOver}: Determination of magnetic anisotropy and
related properties for {dysprosium(III)} single-ion
magnets by semiempirical approaches utilizing
{Hartree--Fock} wave functions",
journal = j-J-COMPUT-CHEM,
volume = "39",
number = "32",
pages = "2697--2712",
day = "15",
month = dec,
year = "2018",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25565",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:48 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 October 2018",
}
@Article{Anonymous:2019:CIVa,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 1",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "C1",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25391",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 December 2018",
}
@Article{Anonymous:2019:IIa,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "1--10",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25392",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 December 2018",
}
@Article{Morokuma:2019:F,
author = "Keiji Morokuma",
title = "Foreword",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "11--13",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25765",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 December 2018",
}
@Article{Ohno:2019:ECA,
author = "Koichi Ohno and Hiroko Satoh and Takeaki Iwamoto and
Hiroaki Tokoyama and Hideo Yamakado",
title = "Exploration of {Carbon Allotropes} with
{Four}-membered {Ring Structures} on {Quantum Chemical
Potential Energy Surfaces}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "14--28",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25556",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 October 2018",
}
@Article{Chan:2019:RTR,
author = "Bun Chan and Yukio Kawashima and Kimihiko Hirao",
title = "The {reHISS Three-Range Exchange Functional} with an
{Optimal Variation} of {Hartree--Fock} and {Its Use} in
the {reHISSB-D Density Functional Theory Method}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "29--38",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25383",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 September 2018",
}
@Article{Dupuis:2019:MOA,
author = "Michel Dupuis and Meghana Nallapu",
title = "Maximal orbital analysis of molecular wavefunctions",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "39--50",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25385",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 September 2018",
}
@Article{Jayasinghe-Arachchige:2019:HCD,
author = "Vindi M. Jayasinghe-Arachchige and Qiaoyu Hu and
Gaurav Sharma and Thomas J. Paul and Marcus Lundberg
and David Quinonero and Tatjana N. Parac-Vogt and
Rajeev Prabhakar",
title = "Hydrolysis of chemically distinct sites of human serum
albumin by polyoxometalate: a hybrid {{QM\slash} MM
(ONIOM)} study",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "51--61",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25528",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 September 2018",
}
@Article{Dahy:2019:IHU,
author = "AbdelRahman A. Dahy and Nobuaki Koga",
title = "Imine hydrosilylation using an iron complex catalyst:
a computational study",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "62--71",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25529",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 October 2018",
}
@Article{Fumanal:2019:ESR,
author = "Maria Fumanal and Yu Harabuchi and Etienne
Gindensperger and Satoshi Maeda and Chantal Daniel",
title = "Excited-State Reactivity of {[Mn(im)(CO)$_3$
(phen)]$^+$}: a Structural Exploration",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "72--81",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25535",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 September 2018",
}
@Article{Chan:2019:OIE,
author = "Bun Chan and Leo Radom",
title = "An {ONIOM} investigation of the effect of conformation
on bond dissociation energies in peptides",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "82--88",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25538",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 November 2018",
}
@Article{Nakano:2019:QME,
author = "Masayoshi Nakano and Takanori Nagami and Takayoshi
Tonami and Kenji Okada and Soichi Ito and Ryohei Kishi
and Yasutaka Kitagawa and Takashi Kubo",
title = "Quantum Master Equation Approach to Singlet Fission
Dynamics in Pentacene Linear Aggregate Models: Size
Dependences of Excitonic Coupling Effects",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "89--104",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25539",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 September 2018",
}
@Article{Song:2019:ALR,
author = "Jong-Won Song and Kimihiko Hirao",
title = "Accelerated long-range corrected exchange functional
using a two-{Gaussian} operator combined with
one-parameter progressive correlation functional
{[LC-BOP(2Gau)]}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "105--112",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25542",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 November 2018",
}
@Article{Kawashima:2019:TIR,
author = "Kyohei Kawashima and Takehiro Sato and Masamichi
Ogasawara and Ken Kamikawa and Seiji Mori",
title = "Theoretical investigations of {Rh}-catalyzed
asymmetric 1,4-addition to enones using planar-chiral
phosphine-olefin ligands",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "113--118",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25550",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 August 2018",
}
@Article{Hrovat:2019:CNP,
author = "David A. Hrovat and Xue-Bin Wang and Weston Thatcher
Borden",
title = "Calculations on 1,8-naphthoquinone predict that the
ground state of this diradical is a singlet",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "119--126",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25551",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 October 2018",
}
@Article{Shiraogawa:2019:PPF,
author = "Takafumi Shiraogawa and Gaelle Candel and Ryoichi
Fukuda and Ilaria Ciofini and Carlo Adamo and Akimitsu
Okamoto and Masahiro Ehara",
title = "Photophysical properties of fluorescent imaging
biological probes of nucleic acids: {SAC-CI} and
{TD-DFT} study",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "127--134",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25553",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 August 2018",
}
@Article{Patel:2019:SNA,
author = "Lara A. Patel and James T. Kindt",
title = "Simulations of {NaCl} Aggregation from Solution:
Solvent Determines Topography of Free Energy
Landscape",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "135--147",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25554",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 October 2018",
}
@Article{Matsuzaki:2019:ENF,
author = "Rei Matsuzaki and Kazuo Takatsuka",
title = "Electronic and nuclear flux analysis on nonadiabatic
electron transfer reaction: a view from
single-configuration adiabatic {Born--Huang}
representation",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "148--163",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25557",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 December 2018",
}
@Article{Higuchi:2019:MUA,
author = "Chisa Higuchi and Hiromasa Tanaka and Kazunari
Yoshizawa",
title = "Molecular understanding of the adhesive interactions
between silica surface and epoxy resin: Effects of
interfacial water",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "164--171",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25559",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 October 2018",
}
@Article{Kawashima:2019:PIM,
author = "Yukio Kawashima and Keisuke Sawada and Takahito
Nakajima and Masanori Tachikawa",
title = "A path integral molecular dynamics study on
intermolecular hydrogen bond of acetic acid-arsenic
acid anion and acetic acid-phosphoric acid anion
clusters",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "172--180",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25562",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 October 2018",
}
@Article{Takagi:2019:EPN,
author = "Nozomi Takagi and Masayuki Nakagaki and Kazuya
Ishimura and Ryoichi Fukuda and Masahiro Ehara and
Shigeyoshi Sakaki",
title = "Electronic processes in {NO} dimerization on {Ag} and
{Cu} clusters: {DFT} and {MRMP2} studies",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "181--190",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25568",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 October 2018",
}
@Article{Gordeev:2019:SNC,
author = "Evgeniy G. Gordeev and Valentine P. Ananikov",
title = "Switching the nature of catalytic centers in
{{Pd\slash} NHC} systems by solvent effect driven
non-classical {R-NHC Coupling}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "191--199",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25572",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 October 2018",
}
@Article{Shi:2019:CSF,
author = "Xuetao Shi and H. Bernhard Schlegel",
title = "Controlling the strong field fragmentation of
{ClCHO$^+$} using two laser pulses --- an ab initio
molecular dynamics simulation",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "200--205",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25576",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 October 2018",
}
@Article{Tsuneda:2019:TIG,
author = "Takao Tsuneda",
title = "Theoretical investigations on geometrical and
electronic structures of silver clusters",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "206--211",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25577",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See comment \cite{Nhat:2019:CTI}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 October 2018",
}
@Article{Kaledin:2019:BAL,
author = "Alexey L. Kaledin and Craig L. Hill and Tianquan Lian
and Djamaladdin G. Musaev",
title = "A bulk adjusted linear combination of atomic orbitals
{(BA-LCAO)} approach for nanoparticles",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "212--221",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25373",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 October 2018",
}
@Article{Ato:2019:TSC,
author = "Yoshinori Ato and Akihide Hayashi and Hiroaki Koga and
Kohei Tada and Takashi Kawakami and Shusuke Yamanaka
and Mitsutaka Okumura",
title = "Theoretical study of correlations between the
coordination structures and catalytic activities in
polymer-stabilized au nanocluster catalysts",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "222--228",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25375",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 November 2018",
}
@Article{Dreux:2019:ESE,
author = "Katelyn M. Dreux and Gregory S. Tschumper",
title = "Examination of the structures, energetics, and
vibrational frequencies of small sulfur-containing
prototypical dimers, {(H$_2$ S)$_2$} and {H$_2$
{O\slash} H$_2$ S}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "229--236",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25578",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 October 2018",
}
@Article{Shinagawa:2019:TSC,
author = "Chikashi Shinagawa and Yusuke Morikawa and Shin-ichi
Nishimura and Hiroshi Ushiyama and Atsuo Yamada and
Koichi Yamashita",
title = "A Theoretical study on the charge and discharge states
of {Na}-ion battery cathode material, {Na$_1 +
x$FePO$_4$F}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "237--246",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25582",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 October 2018",
}
@Article{Jerabek:2019:DES,
author = "Paul Jerabek and Peter Schwerdtfeger and Gernot
Frenking",
title = "Dative and electron-sharing bonding in transition
metal compounds",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "247--264",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25584",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 October 2018",
}
@Article{Tsuchimochi:2019:ESS,
author = "Takashi Tsuchimochi and Seiichiro L. Ten-no",
title = "Extending spin-symmetry projected coupled-cluster to
large model spaces using an iterative null-space
projection technique",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "265--278",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25587",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 December 2018",
}
@Article{Iioka:2019:KSL,
author = "Tatsuya Iioka and Satoshi Takahashi and Yuichiro
Yoshida and Yoshihiro Matsumura and Shuichi Hiraoka and
Hirofumi Sato",
title = "A kinetics study of ligand substitution reaction on
dinuclear platinum complexes: Stochastic versus
deterministic approach",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "1",
pages = "279--285",
day = "5",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25588",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:49 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 October 2018",
}
@Article{Anonymous:2019:CIVb,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 2",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "C1",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25455",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 December 2018",
}
@Article{Anonymous:2019:IIb,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "288--296",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25458",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 December 2018",
}
@Article{Mironov:2019:SSM,
author = "Vladimir Mironov and Yuri Alexeev and Vikram Khipple
Mulligan and Dmitri G. Fedorov",
title = "A systematic study of minima in alanine dipeptide",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "297--309",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25589",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 October 2018",
}
@Article{DeSilva:2019:ASE,
author = "Nuwan {De Silva} and Matthew A. Adreance and Mark S.
Gordon",
title = "Application of a semi-empirical dispersion correction
for modeling water clusters",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "310--315",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25596",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 October 2018",
}
@Article{Tachibana:2019:NAQ,
author = "Akitomo Tachibana",
title = "New aspects of quantum electrodynamics on electronic
structure and dynamics",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "316--327",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25600",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 October 2018",
}
@Article{Nandi:2019:DMC,
author = "Apurba Nandi and Chen Qu and Joel M. Bowman",
title = "Diffusion {Monte Carlo Calculations} of {Zero-Point
Energies} of {Methanol} and {Deuterated Methanol}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "328--332",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25601",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 October 2018",
}
@Article{Kawakami:2019:DCC,
author = "Takashi Kawakami and Koichi Miyagawa and Sandeep
Sharma and Toru Saito and Mitsuo Shoji and Satoru
Yamada and Shusuke Yamanaka and Mitsutaka Okumura and
Takahito Nakajima and Kizashi Yamaguchi",
title = "{UNO DMRG CAS CI} calculations of binuclear manganese
complex {Mn(IV)$_2$O$_2$ (NHCHCO$_2$)$_4$}: Scope and
applicability of {Heisenberg} model",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "333--341",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25602",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 October 2018",
}
@Article{Bernales:2019:RCH,
author = "Varinia Bernales and Robert D. Froese",
title = "Rhodium catalyzed hydroformylation of olefins",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "342--348",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25605",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 October 2018",
}
@Article{Shimamura:2019:IMD,
author = "Kohei Shimamura and Fuyuki Shimojo and Aiichiro Nakano
and Shigenori Tanaka",
title = "Ab initio molecular dynamics study of prebiotic
production processes of organic compounds at meteorite
impacts on ocean",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "349--359",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25606",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 October 2018",
}
@Article{Miyahara:2019:PSN,
author = "Tomoo Miyahara and Hiroshi Nakatsuji",
title = "Photoelectron spectrum of {NO$_2^-$}: {SAC-CI}
gradient study of vibrational--rotational structures",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "360--374",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25608",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 October 2018",
}
@Article{Kimura:2019:CSE,
author = "Ryuto Kimura and Yuh Hijikata and Clothilde A.
Eveleens and Alister J. Page and Stephan Irle",
title = "Chiral-selective etching effects on carbon nanotube
growth at edge carbon atoms",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "375--380",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25610",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 December 2018",
}
@Article{Pedregal:2019:GAE,
author = "Jaime Rodr{\'\i}guez-Guerra Pedregal and Ignacio
Funes-Ardoiz and Giuseppe Sciortino and Jos{\'e}-Emilio
S{\'a}nchez-Aparicio and Gregori Ujaque and Agust{\'\i}
Lled{\'o}s and Jean-Didie Mar{\'e}chal and Feliu
Maseras",
title = "{GARLEEK}: Adding an extra flavor to {ONIOM}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "381--386",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25612",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 November 2018",
}
@Article{Savchenkova:2019:MRC,
author = "Anna S. Savchenkova and Alexander S. Semenikhin and
Ivan V. Chechet and Sergey G. Matveev and Alexander A.
Konnov and Alexander M. Mebel",
title = "Mechanism and rate constants of the {CH$_2$} + {CH$_2$
CO} reactions in triplet and singlet states: a
theoretical study",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "387--399",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25613",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 October 2018",
}
@Article{Vujovic:2019:EAD,
author = "Milena Vujovi{\'c} and Mioy Huynh and Sebastian
Steiner and Pablo Garcia-Fernandez and Marcus Elstner
and Qiang Cui and Maja Gruden",
title = "Exploring the applicability of density functional
tight binding to transition metal ions.
{Parameterization} for nickel with the spin-polarized
{DFTB3} model",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "400--413",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25614",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 October 2018",
}
@Article{Nakatani:2019:CLA,
author = "Naoki Nakatani and Masahiko Hada",
title = "Can large active-space {CASSCF} calculation make sense
to the reaction analysis of iron complex? {A} benchmark
study of methane oxidation reaction by {FeO$^+$}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "414--420",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25640",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 October 2018",
}
@Article{Matsumoto:2019:ACC,
author = "Kentaro Matsumoto and Masayoshi Takayanagi and Yuichi
Suzuki and Nobuaki Koga and Masataka Nagaoka",
title = "Atomistic chemical computation of olefin
polymerization reaction catalyzed by
(pyridylamido)hafnium({IV}) complex: Application of
{Red Moon} simulation",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "421--429",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25707",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 October 2018",
}
@Article{Kaledin:2019:EST,
author = "Leonid A. Kaledin and Alexey L. Kaledin and Michael C.
Heaven",
title = "The electronic structure of thorium monoxide: Ligand
field assignment of states in the range {0--5 eV}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "430--446",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25710",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 December 2018",
}
@Article{Wang:2019:MGC,
author = "Ya-Ting Wang and Xiang-Yang Liu and Wei-Hai Fang",
title = "Mechanism of the {O$_2$ ($^1 \Delta_g$)} generation
from the {Cl$_2$ \slash H$_2$O$_2$} basic aqueous
solution explored by the combined ab initio calculation
and nonadiabatic dynamics simulation",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "447--455",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25713",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 October 2018",
}
@Article{Kamiya:2019:ISH,
author = "Muneaki Kamiya and Tetsuya Taketsugu",
title = "Ab initio surface hopping excited-state molecular
dynamics approach on the basis of spin-orbit coupled
states: an application to the {A}-band
photodissociation of {CH$_3$I}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "456--463",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25727",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 November 2018",
}
@Article{Khanh:2019:ICB,
author = "Pham N. Khanh and Cam-Tu D. Phan and Dai Q. Ho and
Quan Van Vo and Vu T. Ngan and Minh Tho Nguyen and
Nguyen T. Trung",
title = "Insights into the cooperativity between multiple
interactions of dimethyl sulfoxide with carbon dioxide
and water",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "464--474",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25732",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 December 2018",
}
@Article{Sakae:2019:ESM,
author = "Yoshitake Sakae and John E. Straub and Yuko Okamoto",
title = "Enhanced sampling method in molecular simulations
using genetic algorithm for biomolecular systems",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "475--481",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25735",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 November 2018",
}
@Article{Kashimura:2019:PES,
author = "Tatsuhiko Kashimura and Tomoya Ikezaki and Yusuke Ohta
and Satoshi Yabushita",
title = "Potential energy surfaces and nonadiabatic transitions
in the asymptotic regions of {ICN} photodissociation to
study the interference effects in the {F$_1$} and
{F$_2$} spin-rotation levels of the {CN} products",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "482--499",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25736",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 December 2018",
}
@Article{Hatanaka:2019:TSL,
author = "Miho Hatanaka and Tomonari Wakabayashi",
title = "Theoretical study of lanthanide-based in vivo
luminescent probes for detecting hydrogen peroxide",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "500--506",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25737",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 November 2018",
}
@Article{Harada:2019:CSO,
author = "Iori Harada and Akira Nakayama and Jun-ya Hasegawa",
title = "Constraint structure optimization to a specific
minimum using ionization energy",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "507--514",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25738",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 November 2018",
}
@Article{Hanscam:2019:SSA,
author = "Rebecca Hanscam and Eric M. Shepard and Joan B.
Broderick and Val{\'e}rie Copi{\'e} and Robert K.
Szilagyi",
title = "Secondary structure analysis of peptides with
relevance to iron-sulfur cluster nesting",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "515--526",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25741",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 December 2018",
}
@Article{Vreven:2019:CIF,
author = "Thom Vreven and Stephen C. Miller",
title = "Computational investigation into the fluorescence of
luciferin analogues",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "527--531",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25745",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 December 2018",
}
@Article{Yu:2019:FSC,
author = "Tao Yu and Florence Fabunmi and Jingsong Huang and
Bobby G. Sumpter and Jacek Jakowski",
title = "A fast scheme to calculate electronic couplings
between {P3HT} polymer units using diabatic orbitals
for charge transfer dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "532--542",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25749",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 December 2018",
}
@Article{Quanz:2019:TEU,
author = "Henrik Quanz and Peter R. Schreiner",
title = "{TUNNEX}: an easy-to-use {Wentzel--Kramers--Brillouin
(WKB)} implementation to compute tunneling half-lives",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "2",
pages = "543--547",
day = "15",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25711",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 October 2018",
}
@Article{Anonymous:2019:CIVc,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 3",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "3",
pages = "C1",
day = "30",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25395",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 December 2018",
}
@Article{Anonymous:2019:IIc,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "3",
pages = "549--553",
day = "30",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25398",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 December 2018",
}
@Article{Hogan:2019:HBM,
author = "Simon W. L. Hogan and Tanja van Mourik",
title = "Halogen bonding in mono- and dihydrated halobenzene",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "3",
pages = "554--561",
day = "30",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25733",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 December 2018",
}
@Article{Gutsev:2019:HDM,
author = "G. L. Gutsev and K. V. Bozhenko and L. G. Gutsev and
A. N. Utenyshev and S. M. Aldoshin",
title = "Hydrogenation of $3$ d-metal oxide clusters: Effects
on the structure and magnetic properties",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "3",
pages = "562--571",
day = "30",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25739",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 December 2018",
}
@Article{Vuori:2019:BGA,
author = "Hannu T. Vuori and J. Mikko Rautiainen and Erkki T.
Kolehmainen and Heikki M. Tuononen",
title = "{Benson} group additivity values of phosphines and
phosphine oxides: Fast and accurate computational
thermochemistry of organophosphorus species",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "3",
pages = "572--580",
day = "30",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25740",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 December 2018",
}
@Article{Nakamura:2019:PHA,
author = "Taiji Nakamura and Takako Kudo",
title = "The planarity of heteroatom analogues of benzene:
Energy component analysis and the planarization of
hexasilabenzene",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "3",
pages = "581--590",
day = "30",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25743",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 December 2018",
}
@Article{Ungerer:2019:DFT,
author = "Maria Johanna Ungerer and Cornelia Gertina Catharina
Elizabeth van Sittert and Derik Johannes van der
Westhuizen and Henning Manfred Krieg",
title = "Density functional theory study with and without
{COSMO} of {H$_2$ SO$_4$} reactions in an aqueous
environment for metal extraction",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "3",
pages = "591--606",
day = "30",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25744",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 December 2018",
}
@Article{Mahajan:2019:MCG,
author = "Subhamoy Mahajan and Tian Tang",
title = "{Martini} coarse-grained model for polyethylenimine",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "3",
pages = "607--618",
day = "30",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25747",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
note = "See erratum \cite{Mahajan:2020:EMC}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 November 2018",
}
@Article{Laloo:2019:EFA,
author = "Jalal Z. A. Laloo and Nandini Savoo and Nassirah Laloo
and Lydia Rhyman and Ponnadurai Ramasami",
title = "{ExcelAutomat 1.3}: Fragment analysis based on the
distortion\slash interaction-activation strain model",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "3",
pages = "619--624",
day = "30",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25546",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 August 2018",
}
@Article{Anonymous:2019:CIVd,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 4",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "4",
pages = "C1",
day = "5",
month = feb,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25459",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:51 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 December 2018",
}
@Article{Anonymous:2019:IId,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "4",
pages = "625--629",
day = "5",
month = feb,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25462",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:51 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 December 2018",
}
@Article{Kroeger:2019:CFM,
author = "Asja A. Kroeger and Amir Karton",
title = "A computational foray into the mechanism and catalysis
of the adduct formation reaction of guanine with
crotonaldehyde",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "4",
pages = "630--637",
day = "5",
month = feb,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25595",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:51 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 October 2018",
}
@Article{Wu:2019:BDA,
author = "Xin Wu and Pavlo O. Dral and Axel Koslowski and Walter
Thiel",
title = "Big data analysis of ab {Initio} molecular integrals
in the neglect of diatomic differential overlap
approximation",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "4",
pages = "638--649",
day = "5",
month = feb,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25748",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:51 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 December 2018",
}
@Article{Maschietto:2019:UDB,
author = "Federica Maschietto and Juan Sanz Garc{\'\i}a and
Marco Campetella and Ilaria Ciofini",
title = "Using density based indexes to characterize excited
states evolution",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "4",
pages = "650--656",
day = "5",
month = feb,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25750",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:51 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 December 2018",
}
@Article{Cui:2019:BSP,
author = "Cheng-Xing Cui and Dongdong Xu and Bo-Wen Ding and
Ling-Bo Qu and Yu-Ping Zhang and Yu Lan",
title = "Benchmark study of popular density functionals for
calculating binding energies of three-center
two-electron bonds",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "4",
pages = "657--670",
day = "5",
month = feb,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25752",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:51 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 December 2018",
}
@Article{Durlak:2019:IHB,
author = "Piotr Durlak and Zdzislaw Latajka",
title = "Investigations of the hydrogen bond in the crystals of
tropolone and thiotropolone via {Car--Parrinello} and
path integral molecular dynamics",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "4",
pages = "671--687",
day = "5",
month = feb,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25753",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:51 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 December 2018",
}
@Article{Arrar:2019:AEF,
author = "Mehrnoosh Arrar and Fernando Mart{\'\i}n Boubeta and
Maria Eugenia Szretter and Mariela Sued and Leonardo
Boechi and Daniela Rodriguez",
title = "On the accurate estimation of free energies using the
{Jarzynski} equality",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "4",
pages = "688--696",
day = "5",
month = feb,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25754",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:51 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 December 2018",
}
@Article{Campeggio:2019:DCD,
author = "Jonathan Campeggio and Antonino Polimeno and Mirco
Zerbetto",
title = "{DiTe2}: Calculating the diffusion tensor for flexible
molecules",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "4",
pages = "697--705",
day = "5",
month = feb,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25742",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:51 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 December 2018",
}
@Article{Anonymous:2019:CIVe,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 5",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "5",
pages = "C1",
day = "15",
month = feb,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25400",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:51 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 December 2018",
}
@Article{Anonymous:2019:IIe,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "5",
pages = "707--711",
day = "15",
month = feb,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25399",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:51 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 December 2018",
}
@Article{Muller:2019:IFT,
author = "Patrick M{\"u}ller and Kristof Karhan and Matthias
Krack and Uwe Gerstmann and Wolf Gero Schmidt and
Matthias Bauer and Thomas D. K{\"u}hne",
title = "Impact of finite-temperature and condensed-phase
effects on theoretical {X}-ray absorption spectra of
transition metal complexes",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "5",
pages = "712--716",
day = "15",
month = feb,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25641",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:51 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 October 2018",
}
@Article{Lamine:2019:CCZ,
author = "Walid Lamine and Salima Boughdiri and Lorraine Christ
and Christophe Morell and Henry Chermette",
title = "Coordination chemistry of {Zn$^{2+}$} with {Sal(ph)en}
ligands: Tetrahedral coordination or
penta-coordination? {A} {DFT} analysis",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "5",
pages = "717--725",
day = "15",
month = feb,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25755",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:51 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 December 2018",
}
@Article{Bhagat:2019:ELP,
author = "Shweta Bhagat and Minhajul Arfeen and Gourav Das and
Neha Patel and Prasad V. Bharatam",
title = "Electronic and ligating properties of carbocyclic
carbenes: a theoretical investigation",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "5",
pages = "726--733",
day = "15",
month = feb,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25756",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:51 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 December 2018",
}
@Article{Shakhno:2019:EIP,
author = "Dzmitry V. Shakhno and Aleh V. Shakhno and Eugene
Paulechka",
title = "Efficient implementation of periodic boundary
conditions in {Monte Carlo} simulation",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "5",
pages = "734--739",
day = "15",
month = feb,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25757",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:51 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 December 2018",
}
@Article{Sethurajan:2019:BUQ,
author = "Athinthra Sethurajan and Sergey Krachkovskiy and
Gillian Goward and Bartosz Protas",
title = "{Bayesian} uncertainty quantification in inverse
modeling of electrochemical systems",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "5",
pages = "740--752",
day = "15",
month = feb,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25759",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:51 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 December 2018",
}
@Article{Randic:2019:BRR,
author = "Milan Randi{\'c}",
title = "Benzenoid rings resonance energies and local
aromaticity of benzenoid hydrocarbons",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "5",
pages = "753--762",
day = "15",
month = feb,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25760",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:51 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 December 2018",
}
@Article{Anonymous:2019:CIVf,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 6",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "6",
pages = "C1",
day = "5",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25464",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:52 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 January 2019",
}
@Article{Anonymous:2019:IIf,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "6",
pages = "763--767",
day = "5",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25463",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:52 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 January 2019",
}
@Article{Mielczarek:2019:GPE,
author = "Detlev Conrad Mielczarek and Chourouk Nait Saidi and
Patrice Paricaud and Laurent Catoire",
title = "Generalized {Prediction} of {Enthalpies} of {Formation
Using DLPNO-CCSD(T) Ab Initio Calculations} for
{Molecules Containing} the {Elements H}, {C}, {N}, {O},
{F}, {S}, {Cl}, {Br}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "6",
pages = "768--793",
day = "5",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25763",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:52 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 January 2019",
}
@Article{Robertson:2019:NSN,
author = "Christopher Robertson and Jes{\'u}s
Gonz{\'a}lez-V{\'a}zquez and Ines Corral and Sergio
D{\'\i}az-Tendero and Cristina D{\'\i}az",
title = "Nonadiabatic scattering of {NO} off {Au$_3$} clusters:
a simple and robust diabatic state manifold generation
method for multiconfigurational wavefunctions",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "6",
pages = "794--810",
day = "5",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25764",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:52 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 December 2018",
}
@Article{Szeleszczuk:2019:HDN,
author = "Lukasz Szeleszczuk and Dariusz M. Pisklak and Monika
Zieli{\'n}ska-Pisklak",
title = "How does the {NMR} thermometer work? {Application} of
combined quantum molecular dynamics and {GIPAW}
calculations into the study of lead nitrate",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "6",
pages = "811--819",
day = "5",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25766",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:52 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 December 2018",
}
@Article{Trepte:2019:AAG,
author = "Kai Trepte and Sebastian Schwalbe and Torsten Hahn and
Jens Kortus and Der-You Kao and Yoh Yamamoto and Tunna
Baruah and Rajendra R. Zope and Kushantha P. K.
Withanage and Juan E. Peralta and Koblar A. Jackson",
title = "Analytic atomic gradients in the {Fermi--L{\"o}wdin}
orbital self-interaction correction",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "6",
pages = "820--825",
day = "5",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25767",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:52 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/f/fermi-enrico.bib;
https://www.math.utah.edu/pub/bibnet/authors/l/lowdin-per-olov.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 December 2018",
}
@Article{He:2019:EIG,
author = "Gaoqi He and Yiping Song and Wenhao Wei and Xia Wang
and Xingjian Lu and Honglin Li",
title = "{eSHAFTS}: Integrated and graphical drug design
software based on {$3$D} molecular similarity",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "6",
pages = "826--838",
day = "5",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25769",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:52 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 January 2019",
}
@Article{Morgante:2019:ACC,
author = "Pierpaolo Morgante and Roberto Peverati",
title = "{ACCDB}: a collection of chemistry databases for broad
computational purposes",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "6",
pages = "839--848",
day = "5",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25761",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:52 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 December 2018",
}
@Article{Anonymous:2019:CIVg,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 7",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "7",
pages = "C1",
day = "15",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25403",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:52 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 January 2019",
}
@Article{Anonymous:2019:IIg,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "7",
pages = "849--853",
day = "15",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25406",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:52 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 January 2019",
}
@Article{Voigt:2019:SDC,
author = "Bodo Alexander Voigt and Torben Steenbock and Carmen
Herrmann",
title = "Structural diradical character",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "7",
pages = "854--865",
day = "15",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25768",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:52 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 December 2018",
}
@Article{McConnell:2019:IRC,
author = "Sean R. McConnell and Johannes K{\"a}stner",
title = "Instanton rate constant calculations using
interpolated potential energy surfaces in nonredundant,
rotationally and translationally invariant
coordinates",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "7",
pages = "866--874",
day = "15",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25770",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:52 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 January 2019",
}
@Article{Vyboishchikov:2019:IAC,
author = "Sergei F. Vyboishchikov and Alexander A. Voityuk",
title = "Iterative {Atomic Charge Partitioning} of {Valence
Electron Density}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "7",
pages = "875--884",
day = "15",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25771",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:52 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 January 2019",
}
@Article{AlQuraishi:2019:PNE,
author = "Mohammed AlQuraishi",
title = "Parallelized Natural Extension Reference Frame:
Parallelized Conversion from Internal to {Cartesian}
Coordinates",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "7",
pages = "885--892",
day = "15",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25772",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:52 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 January 2019",
}
@Article{Qi:2019:CGN,
author = "Yifei Qi and Jumin Lee and Jeffery B. Klauda and
Wonpil Im",
title = "{CHARMM}-{GUI} {Nanodisc Builder} for modeling and
simulation of various nanodisc systems",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "7",
pages = "893--899",
day = "15",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25773",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:52 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 January 2019",
}
@Article{Gavane:2019:THT,
author = "Vivek Gavane and Shruti Koulgi and Vinod Jani and
Mallikarjunachari V. N. Uppuladinne and Uddhavesh
Sonavane and Rajendra Joshi",
title = "{TANGO}: a high through-put conformation generation
and semiempirical method-based optimization tool for
ligand molecules",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "7",
pages = "900--909",
day = "15",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25706",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:52 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 October 2018",
}
@Article{Anonymous:2019:CIVh,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 8",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "8",
pages = "C1",
day = "30",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25467",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 January 2019",
}
@Article{Anonymous:2019:IIh,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "8",
pages = "911--915",
day = "30",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25470",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 January 2019",
}
@Article{Maley:2019:IMS,
author = "Steven M. Maley and Robert C. Mawhinney",
title = "Isothiirane: a Molecular Structure Dilemma Resolved",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "8",
pages = "916--924",
day = "30",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25758",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 December 2018",
}
@Article{Takenaka:2019:FPC,
author = "Masato Takenaka and Yoshikazu Hashimoto and Takeshi
Iwasa and Tetsuya Taketsugu and Gediminas Seniutinas
and Armandas Balcytis and Saulius Juodkazis and
Yoshiaki Nishijima",
title = "First {Principles Calculations Toward Understanding
SERS} of {2,2'-Bipyridyl Adsorbed} on {Au}, {Ag}, and
{Au-Ag Nanoalloy}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "8",
pages = "925--932",
day = "30",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25603",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 October 2018",
}
@Article{Malpathak:2019:AIU,
author = "Shreyas Malpathak and Xinyou Ma and William L. Hase",
title = "Addressing an instability in unrestricted density
functional theory direct dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "8",
pages = "933--936",
day = "30",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25604",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 October 2018",
}
@Article{Tantardini:2019:WDH,
author = "Christian Tantardini",
title = "When does a hydrogen bond become a van der {Waals}
interaction? a topological answer",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "8",
pages = "937--943",
day = "30",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25774",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 January 2019",
}
@Article{Cesario:2019:RHB,
author = "Diego Cesario and Mariagrazia Fortino and Tiziana
Marino and Francesca Nunzi and Nino Russo and Emilia
Sicilia",
title = "The role of the halogen bond in iodothyronine
deiodinase: Dependence on chalcogen substitution in
naphthyl-based mimetics",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "8",
pages = "944--951",
day = "30",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25775",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 January 2019",
}
@Article{Mananghaya:2019:SAG,
author = "Michael R. Mananghaya and Gil N. Santos and Dennis
Yu",
title = "Solubility of aminotriethylene glycol functionalized
single wall carbon nanotubes: a density functional
based tight binding molecular dynamics study",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "8",
pages = "952--958",
day = "30",
month = mar,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25776",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 January 2019",
}
@Article{Anonymous:2019:CIVi,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 9",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "9",
pages = "C1",
day = "5",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25407",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 February 2019",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Anonymous:2019:IIi,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "9",
pages = "959--964",
day = "5",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25410",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 February 2019",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Mo:2019:E,
author = "Yirong Mo and Wei Wu and Zexing Cao",
title = "Editorial",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "9",
pages = "965--965",
day = "5",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25794",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 February 2019",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Yan:2019:FBP,
author = "Miao Yan and Hai-Ru Li and Xiao-Yun Zhao and Xiao-Qin
Lu and Yue-Wen Mu and Hai-Gang Lu and Si-Dian Li",
title = "Fluxional {Bonds} in {Planar B$_{19}^-$}, {Tubular
Ta@B$_{20}^-$}, and {Cage-Like B$_{39}^-$}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "9",
pages = "966--970",
day = "5",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25728",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 October 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Liang:2019:DFT,
author = "Yan Ying Liang and Bo Li and Xuan Xu and Feng Long Gu
and Chaoyuan Zhu",
title = "A Density Functional Theory Study on Nonlinear Optical
Properties of Double Cage Excess Electron Compounds:
Theoretically Design {$M$ [Cu(Ag)@(NH$_3$)$_n$] ($M$ =
Be, Mg and Ca; $n$ = 1--3)}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "9",
pages = "971--979",
day = "5",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25371",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 November 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Fu:2019:CDZ,
author = "Cen-Feng Fu and Ruiqi Zhang and Qiquan Luo and
Xingxing Li and Jinlong Yang",
title = "Construction of direct {Z-Scheme} photocatalysts for
overall water splitting using two-dimensional {van der
Waals} heterojunctions of metal dichalcogenides",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "9",
pages = "980--987",
day = "5",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25540",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 November 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Song:2019:DRP,
author = "Xiufang Song and Fengying Zhang and Yuxiang Bu",
title = "Dynamic relaying properties of a $ \beta $-turn
peptide in long-range electron transfer",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "9",
pages = "988--996",
day = "5",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25541",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 November 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Zhu:2019:STE,
author = "ZhiYe Zhu and Yi Zhao and WanZhen Liang",
title = "{Singlet\slash} triplet exciton dissociation and
charge recombination in donor-acceptor {ThQs-C$_{60}$
\slash {PDIxCN$_2$}} complexes",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "9",
pages = "997--1004",
day = "5",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25560",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 December 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Xu:2019:TSP,
author = "Yang Xu and Peng Bao and Kai Song and Qiang Shi",
title = "Theoretical study of proton coupled electron transfer
reaction in the light state of the {AppA BLUF}
photoreceptor",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "9",
pages = "1005--1014",
day = "5",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25561",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 October 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Wang:2019:ABE,
author = "Changwei Wang and David Danovich and Sason Shaik and
Wei Wu and Yirong Mo",
title = "Attraction between electrophilic caps: a
counterintuitive case of noncovalent interactions",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "9",
pages = "1015--1022",
day = "5",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25566",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 October 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Huang:2019:ITD,
author = "Chao Huang and Wenjian Liu",
title = "{iVI-TD-DFT}: an iterative vector interaction method
for exterior\slash interior roots of {TD-DFT}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "9",
pages = "1023--1037",
day = "5",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25569",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 October 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Wang:2019:MCA,
author = "Yong-Heng Wang and An-An Wu and Kai Tan and Xin Lu",
title = "Metal-catalyzed alkyne oxidation\slash {C--H}
functionalization: Effects of oxidant, temperature, and
metal catalyst on chemoselectivity",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "9",
pages = "1038--1044",
day = "5",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25591",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 October 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Huang:2019:CHS,
author = "Dading Huang and Yifei Qi and Jianing Song and John Z.
H. Zhang",
title = "Calculation of hot spots for protein-protein
interaction in {p53\slash {PMI}-{MDM2\slash} MDMX}
complexes",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "9",
pages = "1045--1056",
day = "5",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25592",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 December 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Li:2019:CIE,
author = "Yuanyuan Li and Yanzhen Gan and Zexing Cao",
title = "Computational insight into excited states of the
ring-opening radicals from the pyrolysis of furan
biofuels",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "9",
pages = "1057--1065",
day = "5",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25594",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 October 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Anonymous:2019:CIVj,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 10",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "10",
pages = "C1",
day = "15",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25471",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 February 2019",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Anonymous:2019:IIj,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "10",
pages = "1067--1072",
day = "15",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25474",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 February 2019",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Kong:2019:IDM,
author = "Chui-Peng Kong and Xin Gao and Ran Jia and Hong-Xing
Zhang",
title = "Investigating detailed mechanism of hydrogen molecules
adsorbing on single-wall carbon nanotubes using fitted
force field parameters containing carbon-carbon
interactions",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "10",
pages = "1073--1083",
day = "15",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25593",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 October 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Yang:2019:QDV,
author = "Dongzheng Yang and Xixi Hu and Daiqian Xie",
title = "Quantum dynamics of vibration-vibration energy
transfer for vibrationally excited {HF} colliding with
{H$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "10",
pages = "1084--1090",
day = "15",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25598",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 October 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Shang:2019:MPS,
author = "Cheng Shang and Si-Da Huang and Zhi-Pan Liu",
title = "Massively parallelization strategy for material
simulation using high-dimensional neural network
potential",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "10",
pages = "1091--1096",
day = "15",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25636",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 November 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Wang:2019:EUV,
author = "Yu-Chen Wang and Yi Zhao",
title = "Effect of an underdamped vibration with both diagonal
and off-diagonal exciton-phonon interactions on
excitation energy transfer",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "10",
pages = "1097--1104",
day = "15",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25611",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 December 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Chen:2019:TEG,
author = "Xin Chen and Ya-Fan Zhao and Yang-Yang Zhang and Jun
Li",
title = "{TGMin}: an efficient global minimum searching program
for free and surface-supported clusters",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "10",
pages = "1105--1112",
day = "15",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25649",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 December 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Zhang:2019:AHF,
author = "Igor Ying Zhang and Jianming Wu and Xin Xu",
title = "Accurate heats of formation of polycyclic saturated
hydrocarbons predicted by using the {XYG3} type of
doubly hybrid functionals",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "10",
pages = "1113--1122",
day = "15",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25726",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 October 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Zhang:2019:PVM,
author = "Huaiyu Zhang and Chen Zhou and Yirong Mo and Wei Wu",
title = "Performance of the {VBSCF} method for pericyclic and $
\pi $ bond shift reactions",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "10",
pages = "1123--1129",
day = "15",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25729",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 December 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Ni:2019:FOI,
author = "Zhigang Ni and Wei Li and Shuhua Li",
title = "Fully optimized implementation of the
cluster-in-molecule local correlation approach for
electron correlation calculations of large systems",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "10",
pages = "1130--1140",
day = "15",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25730",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 October 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Li:2019:RMN,
author = "Hui Li and Di Wang and Xin Zhao and Li-Nan Lu and Cui
Liu and Li-Dong Gong and Dong-Xia Zhao and Zhong-Zhi
Yang",
title = "Reaction mechanism of {NO} with hydrolysates of
{NAMI-A}: an {MD} simulation by combining the
{{QM\slash} MM(ABEEM)} with the {MD-FEP} method",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "10",
pages = "1141--1150",
day = "15",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25734",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 October 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Xu:2019:IBG,
author = "Xin Xu and Jun Chen and Shu Liu and Dong H. Zhang",
title = "An ab initio-based global potential energy surface for
the {SH$_3$} system and full-dimensional state-to-state
quantum dynamics study for the {H$_2$ + HS $ \to $
H$_2$ S + H} reaction",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "10",
pages = "1151--1160",
day = "15",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25746",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 December 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Yan:2019:SIV,
author = "Yun-An Yan and Jian Liu and Jiushu Shao",
title = "A semiclassical initial-value representation for
quantum propagator and {Boltzmann} operator",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "10",
pages = "1161--1171",
day = "15",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25751",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 December 2018",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Sheong:2019:RSN,
author = "FuKit Sheong and Jing-Xuan Zhang and Zhenyang Lin",
title = "Revitalizing Spin Natural Orbital Analysis: Electronic
Structures of Mixed-Valence Compounds, Singlet
Biradicals, and Antiferromagnetically Coupled Systems",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "10",
pages = "1172--1184",
day = "15",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25762",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 January 2019",
remark = "Special issue: Current Status of Computational
Chemistry in China.",
}
@Article{Anonymous:2019:CIVk,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 11",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "11",
pages = "C1",
day = "30",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25411",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 February 2019",
}
@Article{Anonymous:2019:IIk,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "11",
pages = "1185--1189",
day = "30",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25414",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 February 2019",
}
@Article{Mattsson:2019:DFT,
author = "Stefan Mattsson and Beate Paulus",
title = "Density Functional Theory Calculations of Structural,
Electronic, and Magnetic Properties of the $3$ d Metal
Trifluorides {$M$F$_3$ ($M$ = Ti--Ni)} in the Solid
State",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "11",
pages = "1190--1197",
day = "30",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25777",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 January 2019",
}
@Article{Lopes:2019:AAM,
author = "Laura J. S. Lopes and Tony Leli{\`e}vre",
title = "Analysis of the adaptive multilevel splitting method
on the isomerization of alanine dipeptide",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "11",
pages = "1198--1208",
day = "30",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25778",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 January 2019",
}
@Article{Real:2019:IDS,
author = "Florent R{\'e}al and Val{\'e}rie Vallet and Michel
Masella",
title = "Improving the description of solvent pairwise
interactions using local solute\slash solvent
three-body functions. {The} case of halides and
carboxylates in aqueous environment",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "11",
pages = "1209--1218",
day = "30",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25779",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 January 2019",
}
@Article{Liu:2019:PHS,
author = "Mengyu Liu and Yanli Zeng and Zheng Sun and Lingpeng
Meng",
title = "Predicting the halogen- n ( n = 3-6) synthons to form
the ``windmill'' pattern bonding based on the
halogen-bonded interactions",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "11",
pages = "1219--1226",
day = "30",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25781",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 January 2019",
}
@Article{Yan:2019:FBQ,
author = "Miao Yan and Hai-Ru Li and Xin-Xin Tian and Yue-Wen Mu
and Hai-Gang Lu and Si-Dian Li",
title = "Fluxional bonds in quasi-planar {B$^{2-}_{18}$} and
half-sandwich {$M$B$^-_{18}$} {($M$ = K, Rb, and Cs)}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "11",
pages = "1227--1232",
day = "30",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25782",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 February 2019",
}
@Article{Romero-Molina:2019:PDS,
author = "Sandra Romero-Molina and Yasser B. Ruiz-Blanco and
Mirja Harms and Jan M{\"u}nch and Elsa Sanchez-Garcia",
title = "{PPI-Detect}: a support vector machine model for
sequence-based prediction of protein-protein
interactions",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "11",
pages = "1233--1242",
day = "30",
month = apr,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25780",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 February 2019",
}
@Article{Anonymous:2019:CIVl,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 12",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "12",
pages = "C1",
day = "5",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25475",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:55 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 March 2019",
}
@Article{Anonymous:2019:IIl,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "12",
pages = "1243--1247",
day = "5",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25478",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:55 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 March 2019",
}
@Article{Tran:2019:RPC,
author = "Kelly N. Tran and Shuqiang Niu and Toshiko Ichiye",
title = "Reduction potential calculations of the {Fe-S}
clusters in {Thermus} thermophilus respiratory complex
{I}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "12",
pages = "1248--1256",
day = "5",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25785",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:55 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 January 2019",
}
@Article{Wei:2019:ESO,
author = "Haixin Wei and Ray Luo and Ruxi Qi",
title = "An efficient second-order {Poisson--Boltzmann}
method",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "12",
pages = "1257--1269",
day = "5",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25783",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:55 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 February 2019",
}
@Article{Wang:2019:BBO,
author = "Xiaohui Wang and Xingzhao Tu and Boming Deng and John
Z. H. Zhang and Zhaoxi Sun",
title = "{BAR-based} optimum adaptive steered {MD} for
configurational sampling",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "12",
pages = "1270--1289",
day = "5",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25784",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:55 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 February 2019",
}
@Article{Chakravorty:2019:GBA,
author = "Arghya Chakravorty and Emilio Gallicchio and Emil
Alexov",
title = "A grid-based algorithm in conjunction with a
{Gaussian}-based model of atoms for describing
molecular geometry",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "12",
pages = "1290--1304",
day = "5",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25786",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:55 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 January 2019",
}
@Article{Rosen:2019:IPM,
author = "Andrew S. Rosen and Justin M. Notestein and Randall Q.
Snurr",
title = "Identifying promising metal-organic frameworks for
heterogeneous catalysis via high-throughput periodic
density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "12",
pages = "1305--1318",
day = "5",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25787",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:55 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 February 2019",
}
@Article{Lesiuk:2019:ESV,
author = "Michal Lesiuk",
title = "Efficient singular-value decomposition of the
coupled-cluster triple excitation amplitudes",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "12",
pages = "1319--1332",
day = "5",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25788",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:55 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 February 2019",
}
@Article{Anonymous:2019:CIVm,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 13",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "13",
pages = "C1",
day = "15",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25415",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:55 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 March 2019",
}
@Article{Anonymous:2019:IIm,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "13",
pages = "1333--1337",
day = "15",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25418",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:55 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 March 2019",
}
@Article{Zhu:2019:ISO,
author = "Changyan Zhu and Xingxing Zhang and Min Zhang and Yun
Geng and Xingman Liu and Zhongmin Su",
title = "Insight into spin-orbital interaction using {MCSCF}
method: a special analysis of the {$^1 \Sigma_g^+$}
electronic state in {C$_2$} and the linear
polyacetylenic {C$_4$} and {C$_6$}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "13",
pages = "1338--1343",
day = "15",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25814",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:55 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 March 2019",
}
@Article{Ariyarathna:2019:EGSa,
author = "Isuru R. Ariyarathna and Evangelos Miliordos",
title = "Electronic and geometric structure analysis of neutral
and anionic alkali metal complexes of the {C$X$}
{series ($X$ = O, S, Se, Te, Po)}: the case of {$M$
(CX)$_n = 1 - 4$ ($M$ = Li, Na)} and their dimers",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "13",
pages = "1344--1351",
day = "15",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25791",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:55 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 February 2019",
}
@Article{Yang:2019:ITD,
author = "Zhifang Yang and Yanping Zheng and Wenliang Li and
Jingping Zhang",
title = "Investigation of two-dimensional {HF}-based {MXenes}
as the anode materials for {Li\slash Na}-ion batteries:
a {DFT} study",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "13",
pages = "1352--1359",
day = "15",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25789",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:55 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 February 2019",
}
@Article{Nguyen:2019:HGM,
author = "Hieu Thanh Nguyen and Tam Van-Thanh Mai and Lam Kim
Huynh",
title = "{$m$HDFS--HoF}: a generalized multilevel homodesmotic
fragment-separation reaction based program for
heat-of-formation calculation for acyclic
hydrocarbons",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "13",
pages = "1360--1373",
day = "15",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25790",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:55 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 February 2019",
}
@Article{Yang:2019:CPB,
author = "Wenhong Yang and Zhifeng Ma and Jun Yi and Sadia Ahmed
and Wen-Hua Sun",
title = "Catalytic performance of bis(imino)pyridine
{{Fe\slash} Co} complexes toward ethylene
polymerization by {{2D-\slash} 3D-QSPR} modeling",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "13",
pages = "1374--1386",
day = "15",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25792",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:55 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 January 2019",
}
@Article{Trung:2019:RSC,
author = "Nguyen Tien Trung and Pham Ngoc Khanh and Alfredo J.
Palace Carvalho and Minh Tho Nguyen",
title = "Remarkable shifts of {C$_{sp2}$-H} and {O-H}
stretching frequencies and stability of complexes of
formic acid with formaldehydes and thioformaldehydes",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "13",
pages = "1387--1400",
day = "15",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25793",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:55 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 February 2019",
}
@Article{Douglas-Gallardo:2019:ESB,
author = "Oscar A. Douglas-Gallardo and David Adrian Saez and
Stefan Vogt-Geisse and Esteban V{\"o}hringer-Martinez",
title = "Electronic structure benchmark calculations of
inorganic and biochemical carboxylation reactions",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "13",
pages = "1401--1413",
day = "15",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25795",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:55 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 February 2019",
}
@Article{Anonymous:2019:CIVn,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 14",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "14",
pages = "C1",
day = "30",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25479",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:36 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 April 2019",
}
@Article{Anonymous:2019:IIn,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "14",
pages = "1415--1419",
day = "30",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25482",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:36 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 April 2019",
}
@Article{Garcia:2019:EST,
author = "Juan Sanz Garc{\'\i}a and Martial Boggio-Pasqua and
Ilaria Ciofini and Marco Campetella",
title = "Excited state tracking during the relaxation of
coordination compounds",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "14",
pages = "1420--1428",
day = "30",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25800",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:36 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 February 2019",
}
@Article{Samsonov:2019:MLP,
author = "Sergey A. Samsonov and Martin Zacharias and Isaure
Chauvot de Beauchene",
title = "Modeling large protein-glycosaminoglycan complexes
using a fragment-based approach",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "14",
pages = "1429--1439",
day = "30",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25797",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:36 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 February 2019",
}
@Article{Wang:2019:ULB,
author = "Dongdong Wang and Jingwei Weng and Wenning Wang",
title = "An unconventional ligand-binding mechanism of
substrate-binding proteins: {MD} simulation and
{Markov} state model analysis of {BtuF}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "14",
pages = "1440--1448",
day = "30",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25798",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:36 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 February 2019",
}
@Article{Belzunces:2019:IMF,
author = "Bastien Belzunces and Sophie Hoyau and Fabienne
Bessac",
title = "Interaction of {Metamitron} and {Fenhexamid} with
{Ca$^{2+}$}-Montmorillonite Clay Surfaces: a Density
Functional Theory Molecular Dynamics Study",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "14",
pages = "1449--1462",
day = "30",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25799",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:36 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 February 2019",
}
@Article{Kollmar:2019:PBS,
author = "Christian Kollmar and Kantharuban Sivalingam and
Benjamin Helmich-Paris and Celestino Angeli and Frank
Neese",
title = "A perturbation-based super-{CI} approach for the
orbital optimization of a {CASSCF} wave function",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "14",
pages = "1463--1470",
day = "30",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25801",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:36 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 February 2019",
}
@Article{Hohnerbach:2019:AAN,
author = "Markus H{\"o}hnerbach and Paolo Bientinesi",
title = "Accelerating {AIREBO}: Navigating the Journey from
Legacy to High-Performance Code",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "14",
pages = "1471--1482",
day = "30",
month = may,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25796",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:36 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 February 2019",
}
@Article{Anonymous:2019:CIVo,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 15",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "15",
pages = "C1",
day = "5",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25419",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 April 2019",
}
@Article{Anonymous:2019:IIo,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "15",
pages = "1483--1487",
day = "5",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25422",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 April 2019",
}
@Article{Bhattacharjee:2019:APJ,
author = "Rameswar Bhattacharjee and Tirthick Majumder and Ayan
Datta",
title = "Analysis of pseudo {Jahn--Teller} distortion based on
natural bond orbital theory: Case study for silicene",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "15",
pages = "1488--1495",
day = "5",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25815",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 March 2019",
}
@Article{Coutsias:2019:RS,
author = "Evangelos A. Coutsias and Michael J. Wester",
title = "{RMSD} and Symmetry",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "15",
pages = "1496--1508",
day = "5",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25802",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 March 2019",
}
@Article{Kyriakidou:2019:DQP,
author = "Katerina Kyriakidou and Padeleimon Karafiloglou and
Eric Glendening and Frank Weinhold",
title = "To Be or Not to Be: Demystifying the 2nd-Quantized
Picture of Complex Electronic Configuration Patterns in
Chemistry with Natural Poly-Electron Population
Analysis",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "15",
pages = "1509--1520",
day = "5",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25803",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 February 2019",
}
@Article{Taju:2019:DDL,
author = "Semmy Wellem Taju and Yu-Yen Ou",
title = "{DeepIon}: Deep learning approach for classifying ion
transporters and ion channels from membrane proteins",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "15",
pages = "1521--1529",
day = "5",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25805",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 March 2019",
}
@Article{Harada:2019:TPS,
author = "Ryuhei Harada and Ryunosuke Yoshino and Hiroaki
Nishizawa and Yasuteru Shigeta",
title = "Temperature-pressure shuffling outlier flooding method
enhances the conformational sampling of proteins",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "15",
pages = "1530--1537",
day = "5",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25806",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 February 2019",
}
@Article{Nishimura:2019:DCD,
author = "Yoshifumi Nishimura and Hiromi Nakai",
title = "{D cdftbmd}: Divide-and-Conquer Density Functional
Tight-Binding Program for Huge-System Quantum
Mechanical Molecular Dynamics Simulations",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "15",
pages = "1538--1549",
day = "5",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25804",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 March 2019",
}
@Article{Anonymous:2019:CIVp,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 16",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "16",
pages = "C1",
day = "15",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25483",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 April 2019",
}
@Article{Anonymous:2019:IIp,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "16",
pages = "1551--1555",
day = "15",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25486",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 April 2019",
}
@Article{Manogaran:2019:MBS,
author = "Dhivya Manogaran",
title = "Making and breaking of small water clusters: a
combined quantum chemical and molecular dynamics
approach",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "16",
pages = "1556--1569",
day = "15",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25811",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 March 2019",
}
@Article{Park:2019:USC,
author = "Soohyung Park and Kerney J. Glover and Wonpil Im",
title = "{U}-shaped caveolin-1 conformations are tightly
regulated by hydrogen bonds with lipids",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "16",
pages = "1570--1577",
day = "15",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25807",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 March 2019",
}
@Article{Zhu:2019:TSP,
author = "Qiuling Zhu and Xugeng Guo and Jinglai Zhang",
title = "Theoretical study on photophysical properties of a
series of functional pyrimidine-based organic
light-emitting diodes emitters presenting thermally
activated delayed fluorescence",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "16",
pages = "1578--1585",
day = "15",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25808",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 February 2019",
}
@Article{Wu:2019:EMK,
author = "Yanze Wu and Huai Sun and Liang Wu and Joshua D.
Deetz",
title = "Extracting the mechanisms and kinetic models of
complex reactions from atomistic simulation data",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "16",
pages = "1586--1592",
day = "15",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25809",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 February 2019",
}
@Article{Gouveia:2019:DAL,
author = "Tiago Leyser da Costa Gouveia and Renan Borsoi Campos
and Ronny Rocha Ribeiro and F{\'a}bio Souza Nunes",
title = "{DFT} analysis of the linkage isomerism in
penta(ammine)ruthenium({II\slash III}) complexes of
benzotriazole: Natural bond orbital method approach and
a comprehensive energy decomposition analysis",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "16",
pages = "1593--1598",
day = "15",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25810",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 March 2019",
}
@Article{Wang:2019:AAC,
author = "Qing Wang and Mingxing Fu and Xiaojun Li and Runfeng
Huang and Rainer E. Glaser and Lili Zhao",
title = "Aluminum alkoxy-catalyzed biomass conversion of
glucose to $5$-hydroxymethylfurfural: Mechanistic study
of the cooperative bifunctional catalysis",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "16",
pages = "1599--1608",
day = "15",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25812",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 March 2019",
}
@Article{Anonymous:2019:CIVq,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 17",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "17",
pages = "C1",
day = "30",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25423",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 May 2019",
}
@Article{Anonymous:2019:IIq,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "17",
pages = "1609--1613",
day = "30",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25426",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 May 2019",
}
@Article{BenAmor:2019:RSV,
author = "Nadia {Ben Amor} and Marie-Catherine Heitz",
title = "{RASPT2} study of the valence excited states of an
iron-porphyrin-carbonyl model complex",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "17",
pages = "1614--1621",
day = "30",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25819",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 March 2019",
}
@Article{Lee:2019:SCM,
author = "Hui Sun Lee and Wonpil Im",
title = "{Stalis}: a Computational Method for Template-Based Ab
Initio Ligand Design",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "17",
pages = "1622--1632",
day = "30",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25813",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 March 2019",
}
@Article{Rezac:2019:DHB,
author = "Jan Rez{\'a}c",
title = "Description of halogen bonding in semiempirical
quantum-mechanical and self-consistent charge
density-functional tight-binding methods",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "17",
pages = "1633--1642",
day = "30",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25816",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 April 2019",
}
@Article{Su:2019:DNI,
author = "He Su and Hui Wang and Hongyan Wang and Yunxiang Lu
and Zhengdan Zhu",
title = "Description of noncovalent interactions involving $
\pi $-system with high precision: an assessment of
{RPA}, {MP2}, and {DFT-D} methods",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "17",
pages = "1643--1651",
day = "30",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25817",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 April 2019",
}
@Article{Joshi:2019:DPP,
author = "Dhananjay C. Joshi and Jung-Hsin Lin",
title = "Delineating Protein--Protein Curvilinear Dissociation
Pathways and Energetics with Na{\"\i}ve Multiple-Walker
Umbrella Sampling Simulations",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "17",
pages = "1652--1663",
day = "30",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25821",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 April 2019",
}
@Article{Fletcher:2019:VMP,
author = "Graham D. Fletcher and Colleen Bertoni and Murat
Ke{\c{c}}eli and Michael D'Mello",
title = "{Valence}: A Massively Parallel Implementation of the
Variational Subspace Valence Bond Method",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "17",
pages = "1664--1673",
day = "30",
month = jun,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25818",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:37 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 March 2019",
}
@Article{Anonymous:2019:CIVr,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 18",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "18",
pages = "C1",
day = "5",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25487",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2019",
}
@Article{Anonymous:2019:IIr,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "18",
pages = "1675--1679",
day = "5",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25490",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2019",
}
@Article{Cooper:2019:BIA,
author = "Christopher D. Cooper",
title = "A Boundary-Integral Approach for the
{Poisson--Boltzmann} Equation with Polarizable Force
Fields",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "18",
pages = "1680--1692",
day = "5",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25820",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 March 2019",
}
@Article{Sun:2019:ABC,
author = "Xin Sun and Xin Li and Jiong Yang and Jinyang Xi and
Ryky Nelson and Christina Ertural and Richard
Dronskowski and Weishu Liu and Gerald J. Snyder and
David J. Singh and Wenqing Zhang",
title = "Achieving band convergence by tuning the bonding
ionicity in $n$-type {Mg$_3$Sb$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "18",
pages = "1693--1700",
day = "5",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25822",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 March 2019",
}
@Article{Zhang:2019:FTD,
author = "Huan Zhang and Lili Qiu and Dan Hu",
title = "Finite-Temperature Dimer Method for Finding Saddle
Points on Free Energy Surfaces",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "18",
pages = "1701--1706",
day = "5",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25824",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 March 2019",
}
@Article{Hattab:2019:SBE,
author = "Awatef Hattab and Zoubeida Dhaouadi and Alhadji
Malloum and Jean Jules Fifen and Souad Lahmar and Nino
Russo and Emilia Sicilia",
title = "Structures, binding energies, temperature effects,
infrared spectroscopy of {[Mg(NH$_3$)$_{n = 1 - -
10}$]$^+$} clusters from {DFT} and {MP2}
investigations",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "18",
pages = "1707--1717",
day = "5",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25825",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 March 2019",
}
@Article{Cvitkovic:2019:PCG,
author = "John P. Cvitkovic and Connor D. Pauplis and George A.
Kaminski",
title = "{PKA17} --- a Coarse-Grain Grid-Based Methodology and
Web-Based Software for Predicting Protein {$ p K_a $}
Shifts",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "18",
pages = "1718--1726",
day = "5",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25826",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 March 2019",
}
@Article{Baltoumas:2019:GNO,
author = "Fotis A. Baltoumas and Stavros J. Hamodrakas and
Vassiliki A. Iconomidou",
title = "The gram-negative outer membrane modeler: Automated
building of lipopolysaccharide-rich bacterial outer
membranes in four force fields",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "18",
pages = "1727--1734",
day = "5",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25823",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 March 2019",
}
@Article{Anonymous:2019:CIVs,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 19",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "19",
pages = "C1",
day = "15",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25427",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 June 2019",
}
@Article{Anonymous:2019:IIs,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "19",
pages = "1735--1735",
day = "15",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25430",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 June 2019",
}
@Article{Ariyarathna:2019:EGSb,
author = "Isuru R. Ariyarathna and Evangelos Miliordos",
title = "Electronic and geometric structure analysis of neutral
and anionic metal nitric chalcogens: the case of {MNX}
series {(M = Li, Na, Be and X=O, S, Se, Te)}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "19",
pages = "1740--1751",
day = "15",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25829",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 March 2019",
}
@Article{Mahler:2019:TMP,
author = "Andrew Mahler and Kassidy Panno and Benjamin G.
Janesko and Salvador Moncho and Edward N. Brothers",
title = "Tunable model promoters in {DFT} simulations of
catalysts",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "19",
pages = "1752--1757",
day = "15",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25827",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 March 2019",
}
@Article{Manak:2019:VBD,
author = "Martin Manak",
title = "{Voronoi}-based detection of pockets in proteins
defined by large and small probes",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "19",
pages = "1758--1771",
day = "15",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25828",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 April 2019",
}
@Article{Zhang:2019:GCH,
author = "Ming-Xia Zhang and Hong-Liang Xu",
title = "A greener catalyst for hydroboration of
imines-external electric field modify the reaction
mechanism",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "19",
pages = "1772--1779",
day = "15",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25830",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 April 2019",
}
@Article{Ma:2019:SEO,
author = "Zhifeng Ma and Kasumi Ukaji and Naoki Nakatani and
Hiroshi Fujii and Masahiko Hada",
title = "Substitution effects on olefin epoxidation catalyzed
by {Oxoiron(IV)} porphyrin $ \pi $-cation radical
complexes: a {DFT} study",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "19",
pages = "1780--1788",
day = "15",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25831",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 April 2019",
}
@Article{Delcey:2019:ECL,
author = "Mickael G. Delcey and Lasse Kragh S{\o}rensen and
Morgane Vacher and Rafael C. Couto and Marcus
Lundberg",
title = "Efficient calculations of a large number of highly
excited states for multiconfigurational wavefunctions",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "19",
pages = "1789--1799",
day = "15",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25832",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 April 2019",
}
@Article{Anonymous:2019:CIVt,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 20",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "20",
pages = "C1",
day = "30",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25491",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 June 2019",
}
@Article{Anonymous:2019:IIt,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "20",
pages = "1801--1805",
day = "30",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25494",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 June 2019",
}
@Article{Zhang:2019:CBU,
author = "Haomiao Zhang and Qiankun Gong and Haozhe Zhang and
Changjun Chen",
title = "Combining the biased and unbiased sampling strategy
into one convenient free energy calculation method",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "20",
pages = "1806--1815",
day = "30",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25834",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 April 2019",
}
@Article{Garcia-Rates:2019:EIA,
author = "Miquel Garcia-Rat{\'e}s and Frank Neese",
title = "Efficient implementation of the analytical second
derivatives of {Hartree--Fock} and hybrid {DFT}
energies within the framework of the conductor-like
polarizable continuum model",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "20",
pages = "1816--1828",
day = "30",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25833",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 April 2019",
}
@Article{Ang:2019:MHB,
author = "Shi Jun Ang and Cher Tian Ser and Ming Wah Wong",
title = "Modeling halogen bonding with planewave density
functional theory: Accuracy and challenges",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "20",
pages = "1829--1835",
day = "30",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25835",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 April 2019",
}
@Article{Varadwaj:2019:NHC,
author = "Arpita Varadwaj and Helder M. Marques and Pradeep R.
Varadwaj",
title = "Nature of halogen-centered intermolecular interactions
in crystal growth and design: Fluorine-centered
interactions in dimers in crystalline
hexafluoropropylene as a prototype",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "20",
pages = "1836--1860",
day = "30",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25836",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 April 2019",
}
@Article{Getmanskii:2019:MDS,
author = "Iliya V. Getmanskii and Vitaliy V. Koval and Alexander
I. Boldyrev and Ruslan M. Minyaev and Vladimir I.
Minkin",
title = "Molecular dynamics study of a new metastable
allotropic crystalline form of gallium-supertetrahedral
gallium",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "20",
pages = "1861--1865",
day = "30",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25837",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 April 2019",
}
@Article{Ishikawa:2019:REB,
author = "Atsushi Ishikawa and Yoshitaka Tateyama",
title = "Reaction energy benchmarks of hydrocarbon combustion
by {Gaussian} basis and plane wave basis approaches",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "20",
pages = "1866--1873",
day = "30",
month = jul,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25838",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:38 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 April 2019",
}
@Article{Anonymous:2019:CIVu,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 21",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "21",
pages = "C1",
day = "5",
month = aug,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25431",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 June 2019",
}
@Article{Anonymous:2019:IIu,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "21",
pages = "1875--1879",
day = "5",
month = aug,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25434",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 June 2019",
}
@Article{Carbo-Dorca:2019:BRS,
author = "Ramon Carb{\'o}-Dorca",
title = "Book Review: {{\booktitle{``Solved and unsolved
problems of structural chemistry''}} by Milan
Randi{\'c}, Marjana Novic, and Dejan Plavsi{\'c}, CRC
Press, Boca Raton, 2016, xx + 472 pp. ISBN
13-978-1-4987-1151-7}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "21",
pages = "1880--1880",
day = "5",
month = aug,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25842",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 April 2019",
}
@Article{Xu:2019:DHB,
author = "Tianlv Xu and Roya Momen and Alireza Azizi and Tanja
van Mourik and Herbert Fr{\"u}chtl and Steven R. Kirk
and Samantha Jenkins",
title = "The destabilization of hydrogen bonds in an external
{E}-field for improved switch performance",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "21",
pages = "1881--1891",
day = "5",
month = aug,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25843",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 April 2019",
}
@Article{El-Hamdi:2019:HSP,
author = "Majid El-Hamdi and Alexey Y. Timoshkin",
title = "Hydrogen splitting by pyramidalized 13--15
donor--acceptor cryptands: a computational study",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "21",
pages = "1892--1901",
day = "5",
month = aug,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25845",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 April 2019",
}
@Article{vanRijn:2019:QMS,
author = "Jeaphianne P. M. van Rijn and Andr{\'e}s M. Escorcia
and Walter Thiel",
title = "{QM\slash MM} study of the taxadiene synthase
mechanism",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "21",
pages = "1902--1910",
day = "5",
month = aug,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25846",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 May 2019",
}
@Article{Koput:2019:ISV,
author = "Jacek Koput",
title = "Ab initio structure and vibration-rotation dynamics of
germylene, {GeH$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "21",
pages = "1911--1918",
day = "5",
month = aug,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25848",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 May 2019",
}
@Article{Jung:2019:SMD,
author = "Jaewoon Jung and Wataru Nishima and Marcus Daniels and
Gavin Bascom and Chigusa Kobayashi and Adetokunbo
Adedoyin and Michael Wall and Anna Lappala and Dominic
Phillips and William Fischer and Chang-Shung Tung and
Tamar Schlick and Yuji Sugita and Karissa Y.
Sanbonmatsu",
title = "Scaling molecular dynamics beyond 100,000 processor
cores for large-scale biophysical simulations",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "21",
pages = "1919--1930",
day = "5",
month = aug,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25840",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 April 2019",
}
@Article{Anonymous:2019:CIVv,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 22",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "22",
pages = "C1",
day = "15",
month = aug,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25495",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 July 2019",
}
@Article{Anonymous:2019:IIv,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "22",
pages = "1931--1935",
day = "15",
month = aug,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25498",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 July 2019",
}
@Article{Thapa:2019:EMI,
author = "Mahendra Thapa and Eric Johnson and Mark Rance",
title = "Effect of monovalent ion binding on molecular dynamics
of the {S100}-family calcium-binding protein calbindin
{D$_{9k}$}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "22",
pages = "1936--1945",
day = "15",
month = aug,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25839",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 April 2019",
}
@Article{Weiser:2019:CBF,
author = "Laura J. Weiser and Erik E. Santiso",
title = "A {CGenFF}-based force field for simulations of
peptoids with both cis and trans peptide bonds",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "22",
pages = "1946--1956",
day = "15",
month = aug,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25850",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 May 2019",
}
@Article{Paul:2019:MDS,
author = "Srijita Paul and Sandip Paul",
title = "Molecular dynamics simulation study on the inhibitory
effects of choline-{O}-sulfate on {hIAPP}
protofibrilation",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "22",
pages = "1957--1968",
day = "15",
month = aug,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25851",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 May 2019",
}
@Article{Jones:2019:CAU,
author = "Walker M. Jones and Aaron G. Davis and R. Hunter
Wilson and Katherine L. Elliott and Isaiah Sumner",
title = "A conserved asparagine in a ubiquitin-conjugating
enzyme positions the substrate for nucleophilic
attack",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "22",
pages = "1969--1977",
day = "15",
month = aug,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25852",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 May 2019",
}
@Article{Freibert:2019:ESO,
author = "Antonia Freibert and Johannnes M. Dieterich and Bernd
Hartke",
title = "Exploring self-organization of molecular tether
molecules on a gold surface by global structure
optimization",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "22",
pages = "1978--1989",
day = "15",
month = aug,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25853",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 May 2019",
}
@Article{Nhat:2019:CTI,
author = "Pham Vu Nhat and Nguyen Thanh Si and Minh Tho Nguyen",
title = "Comment on {``Theoretical Investigations on
Geometrical and Electronic Structures of Silver
Clusters''}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "22",
pages = "1990--1993",
day = "15",
month = aug,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25849",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Tsuneda:2019:TIG}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 May 2019",
}
@Article{Anonymous:2019:CIVw,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 23",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "23",
pages = "C1",
day = "5",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25435",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 July 2019",
}
@Article{Anonymous:2019:IIw,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "23",
pages = "1995--1999",
day = "5",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25438",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 July 2019",
}
@Article{Nakata:2019:DNP,
author = "Hiroya Nakata and Shandan Bai",
title = "Development of a new parameter optimization scheme for
a reactive force field based on a machine learning
approach",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "23",
pages = "2000--2012",
day = "5",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25841",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 April 2019",
}
@Article{Rousse:2019:ISO,
author = "Fran{\c{c}}ois Rousse and St{\'e}phane Redon",
title = "Incremental solver for orbital-free density functional
theory",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "23",
pages = "2013--2027",
day = "5",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25854",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 May 2019",
}
@Article{Glendening:2019:EON,
author = "Eric D. Glendening and Stephen J. Wright and Frank
Weinhold",
title = "Efficient optimization of natural resonance theory
weightings and bond orders by gram-based convex
programming",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "23",
pages = "2028--2035",
day = "5",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25855",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 May 2019",
}
@Article{Hayashi:2019:HIM,
author = "Taku Hayashi and Ka Hung Lee and Hiroki Iida and Eiji
Yashima and Stephan Irle and Yuh Hijikata",
title = "The helix-inversion mechanism in double-stranded
helical oligomers bridged by rotary cyclic boronate
esters",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "23",
pages = "2036--2042",
day = "5",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25856",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2019",
}
@Article{Kondo:2019:HBD,
author = "Hiroko X. Kondo and Ayumi Kusaka and Colin K. Kitakawa
and Jinta Onari and Shusuke Yamanaka and Haruki
Nakamura and Yu Takano",
title = "Hydrogen bond donors and acceptors are generally
depolarized in $ \alpha $-helices as revealed by a
molecular tailoring approach",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "23",
pages = "2043--2052",
day = "5",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25859",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 May 2019",
}
@Article{Kolokathis:2019:KRC,
author = "Panagiotis D. Kolokathis and Oleg M. Braun",
title = "{KoBra}: a rate constant method for prediction of the
diffusion of sorbates inside nanoporous materials at
different loadings",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "23",
pages = "2053--2066",
day = "5",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25857",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:39 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2019",
}
@Article{Anonymous:2019:CIVx,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 24",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "24",
pages = "C1",
day = "15",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25499",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 August 2019",
}
@Article{Anonymous:2019:IIx,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "24",
pages = "2067--2067",
day = "15",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25502",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 August 2019",
}
@Article{Kido:2019:NMF,
author = "Kentaro Kido",
title = "A noniterative mean-field {QM\slash MM}-type approach
with a linear response approximation toward an
efficient free-energy evaluation",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "24",
pages = "2072--2085",
day = "15",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25844",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 April 2019",
}
@Article{Ojha:2019:VES,
author = "Deepak Ojha and Amalendu Chandra",
title = "Vibrational echo spectroscopy of aqueous sodium
bromide solutions from first principles simulations",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "24",
pages = "2086--2095",
day = "15",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25860",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 May 2019",
}
@Article{Hirano:2019:DAF,
author = "Ryosuke Hirano and Tsubasa Yabuchi and Minoru Sakurai
and Tadaomi Furuta",
title = "Development of an {ATP} force field for coarse-grained
simulation of {ATPases} and its application to the
maltose transporter",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "24",
pages = "2096--2102",
day = "15",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25861",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 May 2019",
}
@Article{Carreon-Gonzalez:2019:TPS,
author = "Mirzam Carreon-Gonzalez and Annik Vivier-Bunge and
Juan Raul Alvarez-Idaboy",
title = "Thiophenols, Promising Scavengers of Peroxyl Radicals:
Mechanisms and kinetics",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "24",
pages = "2103--2110",
day = "15",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25862",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 May 2019",
}
@Article{Cates:2019:HBH,
author = "Emma L. Cates and Tanja van Mourik",
title = "Halogen bonding with the halogenabenzene bird
structure, halobenzene, and halocyclopentadiene",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "24",
pages = "2111--2118",
day = "15",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25863",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 May 2019",
}
@Article{Singh:2019:TPN,
author = "Vijay Singh and Shigeyoshi Sakaki and Milind M.
Deshmukh",
title = "Theoretical prediction of {Ni(I)-catalyst} for
hydrosilylation of pyridine and quinoline",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "24",
pages = "2119--2130",
day = "15",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25864",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 June 2019",
}
@Article{Inagaki:2019:EPE,
author = "Taichi Inagaki and Masataka Nagaoka",
title = "Electrode polarization effects on interfacial kinetics
of ionic liquid at graphite surface: an extended
{Lagrangian}-based constant potential molecular
dynamics simulation study",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "24",
pages = "2131--2145",
day = "15",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25865",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 June 2019",
}
@Article{Fought:2019:IES,
author = "Ellie L. Fought and Vaibhav Sundriyal and Masha
Sosonkina and Theresa L. Windus",
title = "Improving efficiency of semi-direct
{M{\o}ller--Plesset} second-order perturbation methods
through oversubscription on multiple nodes",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "24",
pages = "2146--2157",
day = "15",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25866",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 June 2019",
}
@Article{Anonymous:2019:CIVy,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 25",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "25",
pages = "C1",
day = "30",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25439",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 August 2019",
}
@Article{Anonymous:2019:IIy,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "25",
pages = "2159--2163",
day = "30",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25442",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 August 2019",
}
@Article{Lubecka:2019:IBP,
author = "Emilia A. Lubecka and Adam Liwo",
title = "Introduction of a bounded penalty function in
contact-assisted simulations of protein structures to
omit false restraints",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "25",
pages = "2164--2178",
day = "30",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25847",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 April 2019",
}
@Article{Abbaspour:2019:MDS,
author = "Mohsen Abbaspour and Majid Namayandeh Jorabchi and
Hamed Akbarzadeh and Sirous Salemi and Reyhaneh
Ebrahimi",
title = "Molecular dynamics simulation of anticancer drug
delivery from carbon nanotube using metal nanowires",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "25",
pages = "2179--2190",
day = "30",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25867",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 May 2019",
}
@Article{Eng:2019:GDT,
author = "Julien Eng and Beth A. Laidlaw and Thomas J. Penfold",
title = "On the geometry dependence of tuned-range separated
hybrid functionals",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "25",
pages = "2191--2199",
day = "30",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25868",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2019",
}
@Article{Valdes:2019:QES,
author = "{\'A}lvaro Vald{\'e}s and Rita Prosmiti",
title = "Quantum effects on the stability of the {He$_5$I$_2$}
{van der Waals} conformers",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "25",
pages = "2200--2206",
day = "30",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25870",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 May 2019",
}
@Article{Singh:2019:DAC,
author = "Tejender Singh and Prasad V. Bharatam",
title = "Donor$ \to $ acceptor coordination interactions in
1,3-bis({NHC})triazenyl Cations: an electronic
structure analysis",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "25",
pages = "2207--2215",
day = "30",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25872",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 May 2019",
}
@Article{Stein:2019:APF,
author = "Christopher J. Stein and Markus Reiher",
title = "{autoCAS}: A Program for Fully Automated
Multiconfigurational Calculations",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "25",
pages = "2216--2226",
day = "30",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25869",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 June 2019",
}
@Article{Sun:2019:PAE,
author = "Xiaobo Sun and Thomas M. Soini and Jordi Poater and
Trevor A. Hamlin and F. Matthias Bickelhaupt",
title = "{PyFrag} 2019-{Automating} the exploration and
analysis of reaction mechanisms",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "25",
pages = "2227--2233",
day = "30",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25871",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 June 2019",
}
@Article{Glendening:2019:NNV,
author = "Eric D. Glendening and Clark R. Landis and Frank
Weinhold",
title = "{NBO 7.0}: New vistas in localized and delocalized
chemical bonding theory",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "25",
pages = "2234--2241",
day = "30",
month = sep,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25873",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 June 2019",
}
@Article{Anonymous:2019:CIVz,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 26",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "26",
pages = "C1",
day = "5",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25505",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 August 2019",
}
@Article{Anonymous:2019:IIz,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "26",
pages = "2243--2247",
day = "5",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25504",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 August 2019",
}
@Article{Andres:2019:NQE,
author = "Juan Andr{\'e}s and Paul W. Ayers and Roberto A. Boto
and Ramon Carb{\'o}-Dorca and Henry Chermette and Jerzy
Cioslowski and Julia Contreras-Garc{\'\i}a and David L.
Cooper and Gernot Frenking and Carlo Gatti and Farnaz
Heidar-Zadeh and Laurent Joubert and {\'A}ngel
Mart{\'\i}n Pend{\'a}s and Eduard Matito and Istv{\'a}n
Mayer and Alston J. Misquitta and Yirong Mo and Julien
Pilm{\'e} and Paul L. A. Popelier and Martin Rahm and
Eloy Ramos-Cordoba and Pedro Salvador and W. H. Eugen
Schwarz and Shant Shahbazian and Bernard Silvi and
Miquel Sol{\`a} and Krzysztof Szalewicz and Vincent
Tognetti and Frank Weinhold and {\'E}milie-Laure Zins",
title = "Nine questions on energy decomposition analysis",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "26",
pages = "2248--2283",
day = "5",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26003",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 June 2019",
}
@Article{Starikova:2019:RDE,
author = "Alyona A. Starikova and Maxim G. Chegerev and Andrey
G. Starikov and Vladimir I. Minkin",
title = "Rational Design of Electronically Labile Dinuclear
{Fe} and {Co} complexes with
1,10-Phenanthroline-5,6-Diimine: a {DFT} study",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "26",
pages = "2284--2292",
day = "5",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26005",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 June 2019",
}
@Article{Kulsha:2019:SS,
author = "Andrey V. Kulsha and Dmitry I. Sharapa",
title = "Superhalogen and Superacid",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "26",
pages = "2293--2300",
day = "5",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26007",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 June 2019",
}
@Article{Batool:2019:MSH,
author = "Javaria Batool and Torsten Hahn and Mark R. Pederson",
title = "Magnetic Signatures of Hydroxyl- and Water-Terminated
Neutral and Tetra-Anionic {Mn$_12$}-Acetate",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "26",
pages = "2301--2308",
day = "5",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26008",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 July 2019",
}
@Article{Cammi:2019:RCC,
author = "Roberto Cammi",
title = "The Role of Computational Chemistry in the
Experimental Determination of the Dipole Moment of
Molecules in Solution",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "26",
pages = "2309--2317",
day = "5",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26009",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 June 2019",
}
@Article{Borocci:2019:NCN,
author = "Stefano Borocci and Felice Grandinetti and Nico Sanna
and Paola Antoniotti and Francesca Nunzi",
title = "Noncovalent Complexes of the Noble-Gas Atoms:
Analyzing the Transition from Physical to Chemical
Interactions",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "26",
pages = "2318--2328",
day = "5",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26010",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 June 2019",
}
@Article{Beata:2019:CNT,
author = "Giorgia Beata and Gianpaolo Perego and Bartolomeo
Civalleri",
title = "{CRYSPLOT}: a new tool to visualize physical and
chemical properties of molecules, polymers, surfaces,
and crystalline solids",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "26",
pages = "2329--2338",
day = "5",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25858",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 May 2019",
}
@Article{Dral:2019:MPP,
author = "Pavlo O. Dral",
title = "{MLatom}: a program package for quantum chemical
research assisted by machine learning",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "26",
pages = "2339--2347",
day = "5",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26004",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 June 2019",
}
@Article{Bandara:2019:ESS,
author = "Asanga Bandara and Afra Panahi and George A.
Pantelopulos and John E. Straub",
title = "Exploring the Structure and Stability of Cholesterol
Dimer Formation in Multicomponent Lipid Bilayers",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "26",
pages = "2348--2348",
day = "5",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26039",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:40 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 July 2019",
}
@Article{Anonymous:2019:CIVba,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 27",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "27",
pages = "C1",
day = "15",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25443",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 September 2019",
}
@Article{Anonymous:2019:IIba,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "27",
pages = "2349--2353",
day = "15",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25444",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 September 2019",
}
@Article{Choudhary:2019:DCM,
author = "VineetKumar Choudhary and ArvindKumar Bhatt and
Dibyajit Dash and Neeraj Sharma",
title = "{DFT} calculations on molecular structures,
{HOMO--LUMO} study, reactivity descriptors and spectral
analyses of newly synthesized {diorganotin(IV)}
$2$-chloridophenylacetohydroxamate complexes",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "27",
pages = "2354--2363",
day = "15",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26012",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 June 2019",
}
@Article{Oliveira:2019:BCS,
author = "Daniel Vilela Oliveira and Joachim Laun and Michael F.
Peintinger and Thomas Bredow",
title = "{BSSE}-correction scheme for consistent {Gaussian}
basis sets of double- and triple-zeta valence with
polarization quality for solid-state calculations",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "27",
pages = "2364--2376",
day = "15",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26013",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 July 2019",
}
@Article{Batlogg:2019:CAM,
author = "Aymerick Batlogg and Maria Fumanal",
title = "Computational Assessment of {MLCT} versus {MC}
Stabilities in First-to-Third-Row $ d^6 $
Pseudo-Octahedral Transition Metal Complexes",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "27",
pages = "2377--2390",
day = "15",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26014",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 June 2019",
}
@Article{Popov:2019:CAR,
author = "Petr Popov and Sergei Grudinin and Andrii Kurdiuk and
Pavel Buslaev and Stephane Redon",
title = "Controlled-advancement rigid-body optimization of
nanosystems",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "27",
pages = "2391--2399",
day = "15",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26016",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 June 2019",
}
@Article{Lenchuk:2019:CSD,
author = "Olena Lenchuk and Philipp Adelhelm and Doreen
Mollenhauer",
title = "Comparative study of density functionals for the
description of lithium-graphite intercalation
compounds",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "27",
pages = "2400--2412",
day = "15",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26017",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 June 2019",
}
@Article{Park:2019:GSA,
author = "Taeyong Park and Minkyung Baek and Hasup Lee and Chaok
Seok",
title = "{GalaxyTongDock}: Symmetric and asymmetric ab initio
protein-protein docking web server with improved energy
parameters",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "27",
pages = "2413--2417",
day = "15",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25874",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 June 2019",
}
@Article{Kutzner:2019:MBY,
author = "Carsten Kutzner and Szil{\'a}rd P{\'a}ll and Martin
Fechner and Ansgar Esztermann and Bert L. de Groot and
Helmut Grubm{\"u}ller",
title = "More bang for your buck: Improved use of {GPU} nodes
for {GROMACS 2018}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "27",
pages = "2418--2431",
day = "15",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26011",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 July 2019",
}
@Article{Li:2019:MFF,
author = "Ke Li and Shanlong Li and Wei Huang and Chunyang Yu
and Yongfeng Zhou",
title = "{MembrFactory}: a Force Field and composition Double
Independent Universal Tool for Constructing Polyamide
Reverse Osmosis Membranes",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "27",
pages = "2432--2438",
day = "15",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26015",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Sep 10 15:43:41 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "h ttp://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 June 2019",
}
@Article{Anonymous:2019:CIVbb,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 28",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "28",
pages = "C1",
day = "30",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25507",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 September 2019",
}
@Article{Anonymous:2019:IIbb,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "28",
pages = "2439--2443",
day = "30",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25508",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 September 2019",
}
@Article{Manzoor:2019:EPC,
author = "Taniya Manzoor and Altaf Hussain Pandith",
title = "Enhancing the photoresponse by
{CdSe-Dye-TiO$_2$}-based multijunction systems for
efficient dye-sensitized solar cells: a theoretical
outlook",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "28",
pages = "2444--2452",
day = "30",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26019",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 July 2019",
}
@Article{Hayami:2019:MVS,
author = "Tomonori Hayami and Junichi Higo and Haruki Nakamura
and Kota Kasahara",
title = "Multidimensional virtual-system coupled canonical
molecular dynamics to compute free-energy landscapes of
peptide multimer assembly",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "28",
pages = "2453--2463",
day = "30",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26020",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 July 2019",
}
@Article{Nikitin:2019:DNM,
author = "Alexei Nikitin and Gianluca {Del Frate}",
title = "Development of Nonbonded Models for Metal Cations
Using the Electronic Continuum Correction",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "28",
pages = "2464--2472",
day = "30",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26021",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 July 2019",
}
@Article{Jia:2019:EES,
author = "Qingqing Jia and Hai-Bei Li and Mo Luo and Jingjing
Wang",
title = "Effects of Electronic Structure of Adjacent Carbon on
the Strength of {C-F\dottedbond H-F} Organofluorine
Hydrogen Bonds",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "28",
pages = "2473--2481",
day = "30",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26022",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 July 2019",
}
@Article{daSilva:2019:IIA,
author = "Natieli Alves da Silva and Roberto Luiz Andrade
Haiduke",
title = "Infrared intensity analysis of hydroxyl stretching
modes in carboxylic acid dimers by means of the
charge--charge flux--dipole flux model",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "28",
pages = "2482--2490",
day = "30",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26024",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 July 2019",
}
@Article{Warczinski:2019:ENA,
author = "Lisa Warczinski and Robert Franke and Volker
Staemmler",
title = "{ESCAPE}: a novel approach for a fast estimation of
dynamic correlation energies: Application to large
organic molecules",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "28",
pages = "2491--2501",
day = "30",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26025",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 July 2019",
}
@Article{Li:2019:DSN,
author = "Chuan Li and Zhe Jia and Arghya Chakravorty and
Swagata Pahari and Yunhui Peng and Sankar Basu and
Mahesh Koirala and Shailesh Kumar Panday and Marharyta
Petukh and Lin Li and Emil Alexov",
title = "{DelPhi Suite}: New Developments and Review of
Functionalities",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "28",
pages = "2502--2508",
day = "30",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26006",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 June 2019",
}
@Article{Svatunek:2019:APT,
author = "Dennis Svatunek and Kendall N. Houk",
title = "{autoDIAS}: a python tool for an automated
distortion\slash interaction activation strain
analysis",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "28",
pages = "2509--2515",
day = "30",
month = oct,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26023",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
https://www.math.utah.edu/pub/tex/bib/python.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 July 2019",
}
@Article{Anonymous:2019:CIVbc,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 29",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "29",
pages = "C1",
day = "5",
month = nov,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25447",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 October 2019",
}
@Article{Anonymous:2019:IIbc,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "29",
pages = "2517--2521",
day = "5",
month = nov,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25448",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 October 2019",
}
@Article{Koput:2019:IGS,
author = "Jacek Koput",
title = "Ab Initio Ground-State Potential Energy Function and
Vibration--Rotation Energy Levels of Aluminum
Monohydride",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "29",
pages = "2522--2529",
day = "5",
month = nov,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26026",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 July 2019",
}
@Article{Daoudi:2019:ESO,
author = "Syrine Daoudi and Abderrahmane Semmeq and Michael
Badawi and Xavier Assfeld and Youssef Arfaoui and
Mariachiara Pastore",
title = "Electronic structure and optical properties of
isolated and {TiO$_2$}-grafted free base porphyrins for
water oxidation: a challenging test case for {DFT} and
{TD-DFT}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "29",
pages = "2530--2538",
day = "5",
month = nov,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26027",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 July 2019",
}
@Article{Pei:2019:FVC,
author = "Han-Wen Pei and Aatto Laaksonen",
title = "Feature vector clustering molecular pairs in computer
simulations",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "29",
pages = "2539--2549",
day = "5",
month = nov,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26028",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 July 2019",
}
@Article{Tsipis:2019:TPT,
author = "Athanassios C. Tsipis",
title = "Trans-philicity (trans-influence\slash trans-effect)
ladders for square planar platinum({II}) complexes
constructed by {$^{35}$Cl NMR} probe",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "29",
pages = "2550--2562",
day = "5",
month = nov,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26031",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 July 2019",
}
@Article{Becker:2019:DFT,
author = "Martin Becker and Marek Sierka",
title = "Density functional theory for molecular and periodic
systems using density fitting and continuous fast
multipole method: Stress tensor",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "29",
pages = "2563--2570",
day = "5",
month = nov,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26033",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 July 2019",
}
@Article{Fujimoto:2019:DDF,
author = "Kazushi Fujimoto and Rajadeep Singh Payal and Tomonori
Hattori and Wataru Shinoda and Masayuki Nakagaki and
Shigeyoshi Sakaki and Susumu Okazaki",
title = "Development of dissociative force field for
all-atomistic molecular dynamics calculation of
fracture of polymers",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "29",
pages = "2571--2576",
day = "5",
month = nov,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26034",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 July 2019",
}
@Article{Chiba:2019:FFP,
author = "Shuntaro Chiba and Yasushi Okuno and Teruki Honma and
Mitsunori Ikeguchi",
title = "Force-field parametrization based on radial and energy
distribution functions",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "29",
pages = "2577--2585",
day = "5",
month = nov,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26035",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 July 2019",
}
@Article{Suma:2019:TUF,
author = "Antonio Suma and Erik Poppleton and Michael Matthies
and Petr Sulc and Flavio Romano and Ard A. Louis and
Jonathan P. K. Doye and Cristian Micheletti and Lorenzo
Rovigatti",
title = "{TacoxDNA}: a user-friendly web server for simulations
of complex {DNA} structures, from single strands to
origami",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "29",
pages = "2586--2595",
day = "5",
month = nov,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26029",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:53 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 July 2019",
}
@Article{Anonymous:2019:CIVbd,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 30",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "30",
pages = "C1",
day = "15",
month = nov,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25511",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 October 2019",
}
@Article{Anonymous:2019:IIbd,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "30",
pages = "2597--2601",
day = "15",
month = nov,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25512",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 October 2019",
}
@Article{Barquera-Lozada:2019:VSA,
author = "Jos{\'e} E. Barquera-Lozada",
title = "Vorticity: Simplifying the analysis of the current
density",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "30",
pages = "2602--2610",
day = "15",
month = nov,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26018",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 July 2019",
}
@Article{Liu:2019:URS,
author = "Ping Liu and Lixia Ling and Hao Lin and Baojun Wang",
title = "Understanding the Role of Surface Oxygen in {Hg}
Removal on Un-Doped and {Mn\slash Fe}-Doped {CeO$_2$
(111)}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "30",
pages = "2611--2621",
day = "15",
month = nov,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26038",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 August 2019",
}
@Article{Orimoto:2019:ESC,
author = "Yuuichi Orimoto and Satoru Shirane and Yuriko Aoki",
title = "Extent of structural change during the reaction and
its relationship to isoselectivity in polypropylene
polymerization with ansa-zirconocene\slash borate
catalyst: a computational study",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "30",
pages = "2622--2635",
day = "15",
month = nov,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26040",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 August 2019",
}
@Article{Sannyal:2019:TEP,
author = "Arindam Sannyal and Joonkyung Jang and Md. Shajahan
and Joyanta K. Saha",
title = "Thermal Effect on Positive Patterned Self-Assembled
Monolayer Grown from a Droplet of Alkanethiol",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "30",
pages = "2636--2642",
day = "15",
month = nov,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26042",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 August 2019",
}
@Article{Yourdkhani:2019:PNS,
author = "Sirous Yourdkhani and Miros{\l}aw Jab{\l}o'nski",
title = "Physical nature of silane\dottedbond carbene dimers
revealed by state-of-the-art ab initio calculations",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "30",
pages = "2643--2652",
day = "15",
month = nov,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26043",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 August 2019",
}
@Article{Carbo-Dorca:2019:DAP,
author = "Ramon Carb{\'o}-Dorca and Tanmoy Chakraborty",
title = "Divagations about the periodic table: {Boolean}
hypercube and quantum similarity connections",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "30",
pages = "2653--2663",
day = "15",
month = nov,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26044",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 August 2019",
}
@Article{Hess:2019:EIC,
author = "Franziska Hess",
title = "Efficient Implementation of Cluster Expansion Models
in Surface Kinetic {Monte Carlo} Simulations with
Lateral Interactions: Subtraction Schemes, Supersites,
and the Supercluster Contraction",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "30",
pages = "2664--2676",
day = "15",
month = nov,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26041",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 August 2019",
}
@Article{Schmidt:2019:WMP,
author = "Burkhard Schmidt and Rupert Klein and Leonardo
Cancissu Araujo",
title = "{WavePacket}: a {Matlab} package for numerical quantum
dynamics. {III}. {Quantum}-classical simulations and
surface hopping trajectories",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "30",
pages = "2677--2688",
day = "15",
month = nov,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26045",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Oct 9 06:45:54 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
https://www.math.utah.edu/pub/tex/bib/matlab.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 August 2019",
}
@Article{Anonymous:2019:CIVbe,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 31",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "31",
pages = "C1--C1",
day = "5",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25451",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 October 2019",
}
@Article{Anonymous:2019:IIbe,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "31",
pages = "2689--2693",
day = "5",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25452",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 October 2019",
}
@Article{Yamauchi:2019:RSP,
author = "Masataka Yamauchi and Hisashi Okumura",
title = "Replica sub-permutation method for molecular dynamics and {Monte Carlo} simulations",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "31",
pages = "2694--2711",
day = "5",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26030",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 July 2019",
}
@Article{Dressler:2019:ERL,
author = "Christian Dre{\ss}ler and Arne Scherrer and Paul Ahlert and Daniel Sebastiani",
title = "Efficient representation of the linear density-density response function",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "31",
pages = "2712--2721",
day = "5",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26046",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 August 2019",
}
@Article{Takeda:2019:MDS,
author = "Kosuke Takeda and Kazushi Fujimoto and Noriyuki Yoshii and Susumu Okazaki",
title = "Molecular dynamics study of solubilization of cyclohexane, benzene, and phenol into mixed micelles composed of sodium dodecyl sulfate and octaethylene glycol monododecyl ether",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "31",
pages = "2722--2729",
day = "5",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26047",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 August 2019",
}
@Article{Zhao:2019:PRN,
author = "Yao-Xiao Zhao and Meng-Yang Li and Yi-Ming Xiong and Shirin Rahmani and Kun Yuan and Rui-Sheng Zhao and Masahiro Ehara and Shigeru Nagase and Xiang Zhao",
title = "Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of {Sc$_3$X@C$_{80}$ (X = C, N, and O)}",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "31",
pages = "2730--2738",
day = "5",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26049",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 August 2019",
}
@Article{Yang:2019:GPL,
author = "Jinsol Yang and Minkyung Baek and Chaok Seok",
title = "{GalaxyDock3}: Protein--ligand docking that considers the full ligand conformational flexibility",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "31",
pages = "2739--2748",
day = "5",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26050",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 August 2019",
}
@Article{Wu:2019:TOS,
author = "Yue Wu and Shengfu Zhang and Shuangshuang Cai and Xiong Xiao and Cheng Yin and Jian Xu and Shuxing Qiu and Wenzhou Yu and Meilong Hu and Liangying Wen",
title = "Transformation of organic sulfur and its functional groups in {Nantong} and {Laigang} coal under microwave irradiation",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "31",
pages = "2749--2760",
day = "5",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26051",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 August 2019",
}
@Article{Wang:2019:RAN,
author = "Yi-Gui Wang and Ericka C. Barnes and Savas Kaya and Vinit Sharma",
title = "The Reactivity of Ambident Nucleophiles: {Marcus} Theory or Hard and Soft Acids and Bases Principle?",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "31",
pages = "2761--2777",
day = "5",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26052",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 August 2019",
}
@Article{Yoshikawa:2019:GAL,
author = "Takeshi Yoshikawa and Nana Komoto and Yoshifumi
Nishimura and Hiromi Nakai",
title = "{GPU}-Accelerated Large-Scale Excited-State Simulation
Based on Divide-and-Conquer Time-Dependent
Density-Functional Tight-Binding",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "31",
pages = "2778--2786",
day = "5",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26053",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 August 2019",
}
@Article{Anonymous:2019:CIVbf,
author = "Anonymous",
title = "Cover Image, Volume 40, Issue 32",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "32",
pages = "C1",
day = "15",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25515",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 October 2019",
}
@Article{Anonymous:2019:IIbf,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "32",
pages = "2787--2792",
day = "15",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25516",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 October 2019",
}
@Article{Vincent:2019:APM,
author = "Mark A. Vincent and Arnaldo F. Silva and Paul L. A.
Popelier",
title = "Atomic Partitioning of the {MPn} $ (n = 2, 3, 4) $
Dynamic Electron Correlation Energy by the Interacting
Quantum Atoms Method: a Fast and Accurate Electrostatic
Potential Integral Approach",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "32",
pages = "2793--2800",
day = "15",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26037",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 August 2019",
}
@Article{Jia:2019:SFE,
author = "Xiangyu Jia",
title = "Solvation Free Energy Calculations: The Combination
between the Implicitly Polarized Fixed-charge Model and
the Reference Potential Strategy",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "32",
pages = "2801--2809",
day = "15",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26055",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 August 2019",
}
@Article{Vikramaditya:2019:LGH,
author = "Talapunur Vikramaditya and Shiang-Tai Lin",
title = "Limitations of Global Hybrids in Predicting the
Geometries and Torsional Energy Barriers of Dimeric
Systems and the Role of {Hartree Fock} and {DFT}
Exchange",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "32",
pages = "2810--2818",
day = "15",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26056",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 August 2019",
}
@Article{Ketrat:2019:TSM,
author = "Sombat Ketrat and Thana Maihom and Piti Treesukul and
Bundet Boekfa and Jumras Limtrakul",
title = "Theoretical study of methane adsorption and {C-H} bond
activation over {Fe}-embedded graphene: Effect of
external electric field",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "32",
pages = "2819--2826",
day = "15",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26058",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 August 2019",
}
@Article{Guo:2019:MRO,
author = "Shuaifei Guo and Cuihong Sun and Lingpeng Meng and
Yanli Zeng",
title = "The mechanism of ring-opening polymerization of
{L}-lactide by {ICl$_3$} catalysts: Halogen bond
catalysis or participating in reactions?",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "32",
pages = "2827--2833",
day = "15",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26059",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 August 2019",
}
@Article{Aleksandrov:2019:MMM,
author = "Alexey Aleksandrov",
title = "A Molecular Mechanics Model for Flavins",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "32",
pages = "2834--2842",
day = "15",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26061",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 August 2019",
}
@Article{Schwalbe:2019:IAG,
author = "Sebastian Schwalbe and Kai Trepte and Lenz Fiedler and
Alex I. Johnson and Jakob Kraus and Torsten Hahn and
Juan E. Peralta and Koblar A. Jackson and Jens Kortus",
title = "Interpretation and Automatic Generation of
{Fermi}-Orbital Descriptors",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "32",
pages = "2843--2857",
day = "15",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26062",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 September 2019",
}
@Article{Tupikina:2019:AFH,
author = "Elena Yu. Tupikina and Gleb S. Denisov and Peter M.
Tolstoy",
title = "Anticooperativity of {FH$ \cdots $Cl$^-$} hydrogen
bonds in {[FH$_n$ Cl]$^-$} clusters $ (n = 1 \ldots {}
6)$",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "32",
pages = "2858--2867",
day = "15",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26066",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 September 2019",
}
@Article{Emamian:2019:ENP,
author = "Saeedreza Emamian and Tian Lu and Holger Kruse and
Hamidreza Emamian",
title = "Exploring Nature and Predicting Strength of Hydrogen
Bonds: a Correlation Analysis Between
Atoms-in-Molecules Descriptors, Binding Energies, and
Energy Components of Symmetry-Adapted Perturbation
Theory",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "32",
pages = "2868--2881",
day = "15",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26068",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 September 2019",
}
@Article{Zhang:2019:AIA,
author = "Yuqi Zhang and Stefano Forli and Anna Omelchenko and
Michel F. Sanner",
title = "{AutoGridFR}: Improvements on {AutoDock} Affinity Maps
and Associated Software Tools",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "32",
pages = "2882--2886",
day = "15",
month = dec,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26054",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 07:59:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 August 2019",
}
@Article{Mahajan:2020:EMC,
author = "Subhamoy Mahajan and Tian Tang",
title = "Erratum: {``Martini Coarse-Grained Model for
Polyethylenimine'' [J. Comput. Chem. 2019, {\bf 40},
607--618, DOI: 10.1002/jcc.25747]}",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "18",
pages = "1730--1734",
day = "05",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26214",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:58 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
note = "See \cite{Mahajan:2019:MCG}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 April 2020",
}
@Book{Heine:2009:CCW,
author = "Thomas Heine and Jan-Ole Joswig and Achim Gelessus",
title = "Computational Chemistry Workbook: Learning Through
Examples",
publisher = "Wiley-VCH",
address = "Weinheim, Germany",
pages = "xvii + 232",
year = "2009",
ISBN = "3-527-32442-9",
ISBN-13 = "978-3-527-32442-2",
LCCN = "QD39.3.M3 H45 2009",
bibdate = "Fri Nov 30 07:03:50 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
z3950.loc.gov:7090/Voyager",
note = "With a foreword by Dennis R. Salahub.",
URL = "http://www.loc.gov/catdir/enhancements/fy1009/2010279275-b.html;
http://www.loc.gov/catdir/enhancements/fy1009/2010279275-d.html;
http://www.loc.gov/catdir/enhancements/fy1009/2010279275-t.html",
acknowledgement = ack-nhfb,
subject = "chemistry; mathematics; data processing; computer
simulation; computational chemistry; Beispielsammlung",
}
@Book{Scerri:2007:PTS,
author = "Eric R. Scerri",
title = "The Periodic Table: Its Story and Its Significance",
publisher = pub-OXFORD,
address = pub-OXFORD:adr,
pages = "xxii + 346",
year = "2007",
ISBN = "0-19-530573-6",
ISBN-13 = "978-0-19-530573-9",
LCCN = "QD467 .S345 2007",
bibdate = "Fri Nov 30 06:56:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
https://www.math.utah.edu/pub/tex/bib/physperspect.bib;
z3950.loc.gov:7090/Voyager",
URL = "http://www.loc.gov/catdir/enhancements/fy0635/2005037784-d.html;
http://www.loc.gov/catdir/enhancements/fy0722/2005037784-b.html;
http://www.loc.gov/catdir/toc/ecip065/2005037784.html",
abstract = "The periodic table is one of the most potent icons in
science. It lies at the core of chemistry and embodies
the most fundamental principles of the field. This book
provides a successor to van Spronsen's classic book on
the subject, but goes further in evaluating the extent
to which modern physics has explained the periodic
system.",
acknowledgement = ack-nhfb,
remark = "The author is the founder and editor of the journal
\booktitle{Foundations of Chemistry}.",
subject = "Periodic law; Tables; Chemical elements",
tableofcontents = "1. The periodic system: an overview \\
2. Quantitative relationships among the elements and
the origins of the periodic table \\
3. Discoverers of the periodic system \\
4. Mendeleev \\
5. Prediction and accommodation: the acceptance of
Mendeleev's periodic system \\
6. The nucleus and the periodic table: radioactivity,
atomic number, and isotopy \\
7. The electron and chemical periodicity \\
8. Electronic explanations of the periodic system
developed by chemists \\
9. Quantum mechanics and the periodic table \\
10. Astrophysics, nucleosynthesis, and more chemistry",
}
