%%% -*-BibTeX-*-
%%% ====================================================================
%%%  BibTeX-file{
%%%     author          = "Nelson H. F. Beebe",
%%%     version         = "1.10",
%%%     date            = "27 August 2014",
%%%     time            = "07:10:20 MDT",
%%%     filename        = "jcomputchem2010.bib",
%%%     address         = "University of Utah
%%%                        Department of Mathematics, 110 LCB
%%%                        155 S 1400 E RM 233
%%%                        Salt Lake City, UT 84112-0090
%%%                        USA",
%%%     telephone       = "+1 801 581 5254",
%%%     FAX             = "+1 801 581 4148",
%%%     URL             = "http://www.math.utah.edu/~beebe",
%%%     checksum        = "45747 38523 144548 1554840",
%%%     email           = "beebe at math.utah.edu, beebe at acm.org,
%%%                        beebe at computer.org (Internet)",
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%%%                        Chemistry",
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%%%                        journal Journal of Computational (CODEN
%%%                        JCCHDD, ISSN 0192-8651 (print), 1096-987X
%%%                        (electronic)) which began with volume 1,
%%%                        number 1, in Spring 1980.  The journal is
%%%                        published by Wiley.
%%%
%%%                        This file covers 2010--2019; other decades
%%%                        are covered in the companion bibliographies
%%%                        jcomputchem1980.bib, jcomputchem1990.bib, and
%%%                        jcomputchem2000.bib.
%%%
%%%                        The publisher has World Wide Web sites for
%%%                        the journal at
%%%
%%%                            http://www.interscience.wiley.com/jpages/0192-8651
%%%                            http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1096-987X
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%%%                        At version 1.10, the COMPLETE year coverage
%%%                        looked like this:
%%%
%%%                             2007 (   2)    2010 ( 293)    2013 ( 349)
%%%                             2008 (   1)    2011 ( 347)    2014 ( 241)
%%%                             2009 (   5)    2012 ( 295)
%%%
%%%                             Article:       1531
%%%                             Book:             2
%%%
%%%                             Total entries: 1533
%%%
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%%%                        3-letter condensation of important title
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%%%                        generated by software developed for the
%%%                        BibNet Project.
%%%
%%%                        In this bibliography, entries are sorted in
%%%                        publication order within each journal,
%%%                        using bibsort -byvolume.
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%%% ====================================================================
%%% Acknowledgement abbreviations:

@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|http://www.math.utah.edu/~beebe/|"}

%%% ====================================================================
%%% Journal abbreviations:

@String{j-J-COMPUT-CHEM         = "Journal of Computational Chemistry"}

%%% ====================================================================
%%% Publishers and their addresses:

@String{pub-OXFORD              = "Oxford University Press"}
@String{pub-OXFORD:adr          = "Walton Street, Oxford OX2 6DP, UK"}

%%% ====================================================================
%%% Bibliography entries, sorted in publication order, with
%%% `bibsort -byvolume':

@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 =          "http://dx.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 =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
                 http://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 =          "http://dx.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;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
                 http://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 =          "http://dx.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;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
                 http://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 =          "http://dx.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;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
                 http://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 =          "http://dx.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;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
                 http://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 =          "http://dx.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;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
                 http://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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 http://www.math.utah.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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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:BRB,
  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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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
                 trans -pinane",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1176--1181",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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:BRB,
  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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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{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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://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 =          "http://dx.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;
                 http://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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://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 =          "http://dx.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;
                 http://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 =          "http://dx.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;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
                 http://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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 http://www.math.utah.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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "This article has been retracted: see
                 \cite{Guo:2012:RRP}.",
  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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://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 =          "http://dx.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;
                 http://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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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{derWeeen: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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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:CBA,
  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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://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 =          "http://dx.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;
                 http://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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
                 http://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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.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;
                 http://www.math.utah.edu/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 =          "http://dx.doi.org/10.1002/jcc.21985",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)&