%%% -*-BibTeX-*-
%%% ====================================================================
%%%  BibTeX-file{
%%%     author          = "Nelson H. F. Beebe",
%%%     version         = "1.03",
%%%     date            = "13 October 2017",
%%%     time            = "09:09:42 MDT",
%%%     filename        = "jcomputchem1980.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        = "36682 21249 78355 850769",
%%%     email           = "beebe at math.utah.edu, beebe at acm.org,
%%%                        beebe at computer.org (Internet)",
%%%     codetable       = "ISO/ASCII",
%%%     keywords        = "bibliography; BibTeX; Journal of Computational
%%%                        Chemistry",
%%%     license         = "public domain",
%%%     supported       = "yes",
%%%     docstring       = "This is a COMPLETE bibliography of the
%%%                        journal Journal of Computational Chemistry
%%%                        (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 1980--1989; other decades
%%%                        are covered in the companion bibliographies
%%%                        jcomputchem1990.bib, jcomputchem2000.bib, and
%%%                        jcomputchem2010.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
%%%                            http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1096-987X/issues
%%%
%%%                        with data for 1980--date.
%%%
%%%                        At version 1.03, the COMPLETE year coverage looked
%%%                        like this:
%%%
%%%                             1977 (   1)    1982 (  82)    1987 ( 138)
%%%                             1978 (   0)    1983 (  78)    1988 ( 110)
%%%                             1979 (   0)    1984 (  87)    1989 ( 103)
%%%                             1980 (  57)    1985 (  88)
%%%                             1981 (  63)    1986 (  87)
%%%
%%%                             Article:        892
%%%                             Book:             2
%%%
%%%                             Total entries:  894
%%%
%%%                        Spelling has been verified with the UNIX
%%%                        spell and GNU ispell programs using the
%%%                        exception dictionary stored in the companion
%%%                        file with extension .sok.
%%%
%%%                        BibTeX citation tags are uniformly chosen
%%%                        as name:year:abbrev, where name is the
%%%                        family name of the first author or editor,
%%%                        year is a 4-digit number, and abbrev is a
%%%                        3-letter condensation of important title
%%%                        words. Citation tags were automatically
%%%                        generated by software developed for the
%%%                        BibNet Project.
%%%
%%%                        In this bibliography, entries are sorted in
%%%                        publication order within each journal,
%%%                        using bibsort -byvolume.
%%%
%%%                        The checksum field above contains a CRC-16
%%%                        checksum as the first value, followed by the
%%%                        equivalent of the standard UNIX wc (word
%%%                        count) utility output of lines, words, and
%%%                        characters.  This is produced by Robert
%%%                        Solovay's checksum utility.",
%%%  }
%%% ====================================================================

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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-WILEY               = "John Wiley"}
@String{pub-WILEY:adr           = "New York, NY, USA"}

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

@Article{Kelsey:1980:OTB,
  author =       "Donald R. Kelsey",
  title =        "Orbital topology. {I}. {A} basic topological model for
                 chemical systems, an orbital mapping technique, and
                 analyses of model, thermal electrocyclic reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "1",
  pages =        "3--20",
  month =        "Spring",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kelsey:1980:OTI,
  author =       "Donald R. Kelsey",
  title =        "Orbital topology. {II}. {Orbital} mapping of
                 unsymmetrical molecules. {A} survey of the thermal
                 isomerizations of {Dewar} isomers of isoelectronically
                 substituted benzenes, cyclopentadienes, and
                 cyclopentadienyl ions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "1",
  pages =        "21--29",
  month =        "Spring",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Allinger:1980:SES,
  author =       "N. L. Allinger and Y. Yuh and J. T. Sprague",
  title =        "The structure and energies of some unsaturated
                 four-membered ring carbocycles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "1",
  pages =        "30--35",
  month =        "Spring",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Chesnut:1980:SOI,
  author =       "D. B. Chesnut and F. W. Whitehurst",
  title =        "A simplex optimized {INDO} calculation of {$^{13}$C}
                 chemical shifts in hydrocarbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "1",
  pages =        "36--45",
  month =        "Spring",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pottle:1980:CAP,
  author =       "C. Pottle and M. S. Pottle and R. W. Tuttle and R. J.
                 Kinch and H. A. Scheraga",
  title =        "Conformational analysis of proteins: {Algorithms} and
                 data structures for array processing",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "1",
  pages =        "46--58",
  month =        "Spring",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Norman:1980:MMB,
  author =       "Joe G. {Norman Jr.} and P. Barry Ryan",
  title =        "Metal--metal bond energies in {Mo$_2$}, {Mo$_2$Cl},
                 and {Mo$_2$(O$_2$CH)$_4$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "1",
  pages =        "59--63",
  month =        "Spring",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rothman:1980:PSM,
  author =       "Michael J. Rothman and Lawrence S. Bartell and Carl S.
                 Ewig and John R. {Van Wazer}",
  title =        "A pseudopotential {SCF-MO} study of {Te}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "1",
  pages =        "64--68",
  month =        "Spring",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cooper:1980:SCP,
  author =       "Ian L. Cooper and Christopher N. M. Pounder",
  title =        "A systematic {CI} procedure with modified virtual
                 orbitals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "1",
  pages =        "69--75",
  month =        "Spring",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Iroff:1980:GMG,
  author =       "Linda D. Iroff",
  title =        "On the gearing of methyl groups in hexamethylbenzene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "1",
  pages =        "76--80",
  month =        "Spring",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Collins:1980:ISE,
  author =       "John B. Collins and Andrew {Streitwieser Jr.}",
  title =        "Integrated spatial electron populations in molecules:
                 {Application} to simple molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "1",
  pages =        "81--87",
  month =        "Spring",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tseng:1980:AXC,
  author =       "T. J. Tseng and S. H. Hong and M. A. Whitehead",
  title =        "Atomic {X$_\alpha$} calculations based on {E$^{HFS}$}
                 ($\alpha$) = {E$^{exp}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "1",
  pages =        "88--93",
  month =        "Spring",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kausch:1980:ISP,
  author =       "Michael Kausch and Paul von Ragu{\'e} Schleyer",
  title =        "Isomeric structures of protonated ozone: a theoretical
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "1",
  pages =        "94--98",
  month =        "Spring",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jeffrey:1980:AMM,
  author =       "G. A. Jeffrey and R. Taylor",
  title =        "The application of molecular mechanics to the
                 structures of carbohydrates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "1",
  pages =        "99--109",
  month =        "Spring",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010114",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1980:Ma,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "1",
  pages =        "fmi--fmi",
  month =        "Spring",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Meyer:1980:MMO,
  author =       "A. Y. Meyer",
  title =        "Molecular mechanics of organic halides. {III}.
                 {Fluorinated} olefins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "2",
  pages =        "111--117",
  month =        "Summer",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hinde:1980:TAS,
  author =       "Alan L. Hinde and Addy Pross and Leo Radom",
  title =        "A theoretical approach to substituent effects.
                 {Interactions} between directly bonded groups in the
                 neutrals {X NH$_2$}, {X OH}, and {X F} and the anions
                 {X NH$^-$} and {X O$^-$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "2",
  pages =        "118--128",
  month =        "Summer",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schweig:1980:CHC,
  author =       "Armin Schweig and Walter Thiel",
  title =        "The {C$_4$H$_4$CO} potential surface. {Reactions}
                 involving bicyclo[2.1.0]pentenone",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "2",
  pages =        "129--133",
  month =        "Summer",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mezey:1980:RIC,
  author =       "Paul G. Mezey and Ch. V. S. Ramachandra Rao",
  title =        "On the relative importance of core and valence shell
                 representations in the calculation of conformational
                 energies using small {Gaussian} basis sets",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "2",
  pages =        "134--140",
  month =        "Summer",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Demare:1980:CES,
  author =       "G. R. Demar{\'e} and M. R. Peterson and I. G.
                 Csizmadia and O. P. Strausz",
  title =        "Conformational energy surfaces of triplet-state
                 isomeric methyloxiranes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "2",
  pages =        "141--148",
  month =        "Summer",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Balasubramanian:1980:GTC,
  author =       "K. Balasubramanian and Joyce J. Kaufman and Walter S.
                 Koski and Alexandru T. Balaban",
  title =        "Graph theoretical characterization and computer
                 generation of certain carcinogenic benzenoid
                 hydrocarbons and identification of bay regions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "2",
  pages =        "149--157",
  month =        "Summer",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Feller:1980:TSP,
  author =       "David Feller and Weston Thatcher Borden and Ernest R.
                 Davidson",
  title =        "A theoretical study of paths for decomposition and
                 rearrangement of dihydroxycarbene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "2",
  pages =        "158--166",
  month =        "Summer",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bock:1980:ISG,
  author =       "Charles W. Bock and Mendel Trachtman and Philip
                 George",
  title =        "An ab initio study of the geometry, harmonic and
                 anharmonic force fields, and fundamental vibrational
                 frequencies of cis- and trans-thiolformic acid",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "2",
  pages =        "167--177",
  month =        "Summer",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mezey:1980:NDM,
  author =       "P. G. Mezey and O. P. Strausz and R. K. Gosavi",
  title =        "A note on density matrix extrapolation and multiple
                 solutions of the unrestricted {Hartree--Fock}
                 equations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "2",
  pages =        "178--180",
  month =        "Summer",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Allinger:1980:TPF,
  author =       "N. L. Allinger and S. {Profeta Jr.}",
  title =        "The torsional potential function for $n$-butane",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "2",
  pages =        "181--184",
  month =        "Summer",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hinchliffe:1980:BIR,
  author =       "Alan Hinchliffe",
  title =        "The barrier to internal rotation in {Ge$_2$H$_6$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "2",
  pages =        "185--188",
  month =        "Summer",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wirth:1980:TCC,
  author =       "David Wirth and Nathan L. Bauld",
  title =        "A theoretical comparison of cationic and anionic
                 homoaromaticity: {Reinforcement} of cationic
                 homoaromaticity by $\sigma$-nonclassical effects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "2",
  pages =        "189--191",
  month =        "Summer",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Burkert:1980:AMM,
  author =       "Ulrich Burkert",
  title =        "Applications of molecular mechanics calculations in
                 carbohydrate chemistry. {I}. {Conformational} and
                 constitutional equilibria of tetraoxabicyclo[4.4.0]-
                 and -[5.3.0] decanes, bicyclic diacetals of alditols",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "2",
  pages =        "192--198",
  month =        "Summer",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010214",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pople:1980:SCT,
  author =       "John A. Pople and Ute Seeger and Rolf Seeger and Paul
                 V. R. Schleyer",
  title =        "The structure of carbon trioxide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "2",
  pages =        "199--203",
  month =        "Summer",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010215",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1980:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "2",
  pages =        "fmi--fmi",
  month =        "Summer",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tatewaki:1980:SPN,
  author =       "Hiroshi Tatewaki and Sigeru Huzinaga",
  title =        "A systematic preparation of new contracted
                 {Gaussian}-type orbital sets. {III}. {Second}-row atoms
                 from {Li} through ne",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "3",
  pages =        "205--228",
  month =        "Autumn",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Meyer:1980:CAC,
  author =       "Edgar F. {Meyer Jr.}",
  title =        "The computational application of the
                 {Cahn--Ingold--Prelog} rules 1 and 2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "3",
  pages =        "229--232",
  month =        "Autumn",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{McManus:1980:EMS,
  author =       "Samuel P. McManus and Maurice R. Smith and Margaret B.
                 Smith and Steven G. Shafer",
  title =        "Evaluation of {MINDO} \slash 3 calculated structures.
                 {II}. {Branching} errors in alkanes and cycloalkanes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "3",
  pages =        "233--239",
  month =        "Autumn",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rauk:1980:ESO,
  author =       "Arvi Rauk and H. Allan Peoples",
  title =        "The electronic structure and optical activity of
                 conjugated dienes: {1,3-Butadiene} and $\alpha$- and
                 $\beta$-phellandrene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "3",
  pages =        "240--256",
  month =        "Autumn",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sprague:1980:GMM,
  author =       "Joseph T. Sprague and Norman L. Allinger",
  title =        "Graphite: a molecular mechanics treatment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "3",
  pages =        "257--260",
  month =        "Autumn",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hall:1980:AMP,
  author =       "David Hall and Christine E. L. Headford",
  title =        "An analysis of the molecular packing of maleic
                 hydrazide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "3",
  pages =        "261--265",
  month =        "Autumn",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{VanGunsteren:1980:MCE,
  author =       "W. F. {Van Gunsteren} and M. Karplus",
  title =        "A method for constrained energy minimization of
                 macromolecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "3",
  pages =        "266--274",
  month =        "Autumn",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ball:1980:QCIa,
  author =       "John R. Ball and Colin Thomson",
  title =        "Quantum chemical investigations of charge transfer
                 interactions in relation to the electronic theory of
                 cancer. {II}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "3",
  pages =        "275--280",
  month =        "Autumn",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Allinger:1980:ICR,
  author =       "Norman L. Allinger and Ulrich Burkert and Salvatore
                 {Profeta Jr.}",
  title =        "Ab initio calculations of the rotational potential
                 functions for propylamine and ethylmethylamine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "3",
  pages =        "281--284",
  month =        "Autumn",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Burkert:1980:ICR,
  author =       "Ulrich Burkert",
  title =        "Ab initio calculations of the rotational potential
                 functions for propanol and ethyl methyl ether",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "3",
  pages =        "285--287",
  month =        "Autumn",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Srivastava:1980:ESB,
  author =       "S. K. Srivastava and P. C. Mishra",
  title =        "Electronic structure of benzaldehyde: a comparative
                 study of the lowest excited singlet $\pi^* \leftarrow
                 \pi$ and $\pi^* \leftarrow n$ states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "3",
  pages =        "288--294",
  month =        "Autumn",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010312",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pross:1980:TAS,
  author =       "Addy Pross and Leo Radom",
  title =        "A theoretical approach to substituent effects.
                 {Structural} consequences of electrostatic and orbital
                 interactions in model mono- and disubstituted
                 methanes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "3",
  pages =        "295--300",
  month =        "Autumn",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010313",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lavery:1980:EPY,
  author =       "Richard Lavery and Marcal {De Oliveira} and Bernard
                 Pullman",
  title =        "The electrostatic potential of yeast {tRNA$^{Phe}$}.
                 {II}. {The} potentials of the phosphate groups in their
                 various conformational states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "3",
  pages =        "301--306",
  month =        "Autumn",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010314",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1980:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "3",
  pages =        "fmi--fmi",
  month =        "Autumn",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Whiteside:1980:SEC,
  author =       "Robert A. Whiteside and Raghavachari Krishnan and John
                 A. Pople and Mary-Beth Krogh-Jespersen and Paul von
                 Rag{\'u}e Schleyer and Gottfried Wenke",
  title =        "Small elemental clusters. {I}. {The} structures of
                 {Be$_2$}, {Be$_3$}, {Be$_4$}, and {Be$_5$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "4",
  pages =        "307--322",
  month =        "Winter",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hendrickson:1980:SSD,
  author =       "James B. Hendrickson and Elaine Braun-Keller",
  title =        "Systematic synthesis design. 8. {Generation} of
                 reaction sequences",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "4",
  pages =        "323--333",
  month =        "Winter",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{De:1980:CSS,
  author =       "B. R. De and A. B. Sannigrahi",
  title =        "A comparative study of the structure and bonding of
                 {HOO}, {HOS}, {HSO}, and {HSS} radicals by {CNDO}
                 \slash 2 and {INDO} methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "4",
  pages =        "334--340",
  month =        "Winter",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zuccarello:1980:SCS,
  author =       "Felice Zuccarello and Giuseppe Buemi and Antonio
                 Raudino",
  title =        "Spectroscopic {CNDO \slash CI} study of some cyclic
                 polyenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "4",
  pages =        "341--347",
  month =        "Winter",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hilal:1980:MCD,
  author =       "Rifaat Hilal",
  title =        "Molecular charge distribution and chemical binding in
                 five-membered heterocycles. {I}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "4",
  pages =        "348--357",
  month =        "Winter",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hilal:1980:LMO,
  author =       "Rifaat Hilal",
  title =        "Localized molecular orbitals and chemical binding in
                 five-membered heterocycles. {II}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "4",
  pages =        "358--367",
  month =        "Winter",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hall:1980:PCS,
  author =       "David Hall and Murray K. Wood",
  title =        "Prediction of the crystal structure of a cyclic
                 tetrapeptide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "4",
  pages =        "368--372",
  month =        "Winter",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{George:1980:ISG,
  author =       "Phillip George and Charles W. Bock and Mendel
                 Trachtman",
  title =        "An ab initio study of the geometry and energy of six
                 planar conformers of $\beta$-hydroxyacrolein",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "4",
  pages =        "373--385",
  month =        "Winter",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Randic:1980:RWT,
  author =       "Milan Randi{\'c}",
  title =        "Random walks and their diagnostic value for
                 characterization of atomic environment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "4",
  pages =        "386--399",
  month =        "Winter",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ball:1980:QCIb,
  author =       "John R. Ball and Colin Thomson",
  title =        "Quantum chemical investigations of charge transfer
                 interactions in relation to the electronic theory of
                 cancer. {IV}. {The} interaction of formamide and the
                 enol tautomers of several glyoxals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "4",
  pages =        "400--406",
  month =        "Winter",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bohm:1980:ITC,
  author =       "Michael C. B{\"o}hm and Rolf Gleiter",
  title =        "{INDO-type} calculations on the ground state and
                 various ionic states of transition metal tricarbonyls",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "4",
  pages =        "407--416",
  month =        "Winter",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010412",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Latajka:1980:PSH,
  author =       "Z. Latajka and M. M. Szcz{\c{c}}{\'s}niak and H.
                 Ratajczak and W. J. Orville-Thomas",
  title =        "Properties of strong hydrogen-bonded systems. {II}.
                 {Ab} initio {SCF--MO} study of the hydrogen bond
                 between nitric acid and ammonia",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "4",
  pages =        "417--419",
  month =        "Winter",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010413",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1980:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "1",
  number =       "4",
  pages =        "fmi--fmi",
  month =        "Winter",
  year =         "1980",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540010401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

%%% -*-BibTeX-*-

@Article{Bauld:1981:OBO,
  author =       "Nathan L. Bauld and David Wirth",
  title =        "The origins of barriers to orbital symmetry\slash
                 topology-allowed pericyclic reactions: {Conjugate}
                 addition of methylene to $s$-cis-1,3-butadiene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "1",
  pages =        "1--6",
  month =        "Spring",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jorgensen:1981:ISR,
  author =       "William L. Jorgensen and Mustafa Ibrahim",
  title =        "Ab initio studies of {RO$^-$ \ldots{} HOR'} complexes.
                 {Solvent} effects on the relative acidities of water
                 and methanol",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "1",
  pages =        "7--11",
  month =        "Spring",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Randhawa:1981:CSF,
  author =       "H. S. Randhawa and J. L. Kapoor",
  title =        "{CN} stretching frequencies in amide systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "1",
  pages =        "12--13",
  month =        "Spring",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Brink:1981:SHBa,
  author =       "George Brink and Leslie Glasser",
  title =        "Studies in hydrogen bonding: {Association} in methanol
                 using an empirical potential",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "1",
  pages =        "14--19",
  month =        "Spring",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Clark:1981:CPV,
  author =       "Timothy Clark and Paul von Ragu{\'e} Schleyer",
  title =        "Conformational preferences of 34 valence electron
                 {A$_2$X$_4$} molecules: an ab initio {Study} of
                 {B$_2$F$_4$}, {B$_2$Cl$_4$}, {N$_2$O$_4$}, and
                 {C$_2$O}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "1",
  pages =        "20--29",
  month =        "Spring",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bock:1981:ISI,
  author =       "Charles W. Bock and Mendel Trachtman and Philip
                 George",
  title =        "An ab initio study of the influence of substituents
                 and intramolecular hydrogen bonding on the carbonyl
                 bond length and stretching force constant. {I}.
                 {Monosubstituted} carbonyl compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "1",
  pages =        "30--37",
  month =        "Spring",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tseng:1981:SXS,
  author =       "T. J. Tseng and M. A. Whitehead",
  title =        "{SCF--X$\alpha$-SW} calculation on the molecule
                 {N$_2$} using theoretical $\alpha_{ta}$",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "1",
  pages =        "38--40",
  month =        "Spring",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ehrenson:1981:CBE,
  author =       "S. Ehrenson",
  title =        "Cavity boundary effects within the {Onsager} theory
                 for dielectrics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "1",
  pages =        "41--52",
  month =        "Spring",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wiberg:1981:ENC,
  author =       "Kenneth B. Wiberg and John J. Wendoloski",
  title =        "The electrical nature of {C\bond{}H} bonds and its
                 relationship to infrared intensities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "1",
  pages =        "53--57",
  month =        "Spring",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Naaray-Szabo:1981:SCE,
  author =       "G. N{\'a}aray-Szab{\'o} and A. Grofcsik and K.
                 K{\'o}sa and M. Kubinyi and A. Martin",
  title =        "Simple calculation of electrostatic isopotential maps
                 from bond fragments",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "1",
  pages =        "58--62",
  month =        "Spring",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{VanHemelrijk:1981:AMS,
  author =       "D. {Van Hemelrijk} and W. Versichel and C. {Van
                 Alsenoy} and H. J. Geise",
  title =        "On the applicability of the {MINDO} \slash 3 method in
                 studies of molecular structures in the vapor phase.
                 {Geometries}, conformational energies, and vibrational
                 amplitudes of alkenes and chloroalkanes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "1",
  pages =        "63--72",
  month =        "Spring",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Osman:1981:EDR,
  author =       "Roman Osman and Sid Topiol and Harel Weinstein",
  title =        "Electron density redistribution in the stabilization
                 of a molecular stacking complex: the nature and
                 correction of basis set superposition errors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "1",
  pages =        "73--82",
  month =        "Spring",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Karlstrom:1981:PII,
  author =       "Gunnar Karlstr{\"o}m",
  title =        "On the possibility of improving the integral
                 evaluation section in ab initio {Hartree--Fock}
                 calculations on large molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "1",
  pages =        "83--86",
  month =        "Spring",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020114",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Berthod:1981:MPC,
  author =       "H. Berthod and A. Pullman",
  title =        "Molecular potential, cation binding, and hydration
                 properties of the carboxylate anion. {Ab} initio
                 studies with an extended polarized basis set",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "1",
  pages =        "87--95",
  month =        "Spring",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020115",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tatewaki:1981:SPNa,
  author =       "Hiroshi Tatewaki and Yoshiko Sakai and Sigeru
                 Huzinaga",
  title =        "A systematic preparation of new contracted
                 {Gaussian}-type orbital sets. {IV}. {The} effect of
                 additional $3 s$ functions introduced by the use of the
                 six-membered $3 d$ {GTOs}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "1",
  pages =        "96--99",
  month =        "Spring",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020116",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sakai:1981:SPNa,
  author =       "Yoshiko Sakai and Hiroshi Tatewaki and Sigeru
                 Huzinaga",
  title =        "A systematic preparation of new contracted
                 {Gaussian}-type orbital sets. {V}. {From Na} through
                 {Ca}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "1",
  pages =        "100--107",
  month =        "Spring",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020117",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sakai:1981:SPNb,
  author =       "Yoshiko Sakai and Hiroshi Tatewaki and Sigeru
                 Huzinaga",
  title =        "A systematic preparation of new contracted
                 {Gaussian}-type orbital sets. {VI}. {Ab} initio
                 calculation on molecules containing {Na} through {Cl}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "1",
  pages =        "108--125",
  month =        "Spring",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020118",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1981:Ma,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "1",
  pages =        "fmi--fmi",
  month =        "Spring",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bonchev:1981:IDT,
  author =       "D. Bonchev and O. V. Mekenyan and N. Trinajsti{\'c}",
  title =        "Isomer discrimination by topological information
                 approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "2",
  pages =        "127--148",
  month =        "Summer",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Favini:1981:GET,
  author =       "G. Favini and M. Simonetta and R. Todeschini",
  title =        "Geometry and energy of tetra-tert-butylethylene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "2",
  pages =        "149--156",
  month =        "Summer",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Klopman:1981:CPC,
  author =       "Gilles Klopman and Linda D. Iroff",
  title =        "Calculation of partition coefficients by the charge
                 density method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "2",
  pages =        "157--160",
  month =        "Summer",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tai:1981:CAS,
  author =       "Julia C. Tai",
  title =        "The conformation of alkyl sulfoxides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "2",
  pages =        "161--167",
  month =        "Summer",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Seeger:1981:PPM,
  author =       "Rolf Seeger",
  title =        "Parallel processing on minicomputers: a powerful tool
                 for quantum chemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "2",
  pages =        "168--176",
  month =        "Summer",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Brink:1981:SHBb,
  author =       "George Brink and Leslie Glasser",
  title =        "Studies in hydrogen bonding: {Association} in ammonia
                 using an empirical potential",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "2",
  pages =        "177--181",
  month =        "Summer",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bock:1981:CSF,
  author =       "Charles W. Bock and Mendel Trachtman and Philip
                 George",
  title =        "A comparison of selected force constants derived from
                 ab initio {SCF} calculations on
                 $\beta$-hydroxyacrolein. {Acrolein}, performic acid,
                 and formic acid",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "2",
  pages =        "182--187",
  month =        "Summer",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{DelBene:1981:MOTa,
  author =       "Janet E. {Del Bene}",
  title =        "Molecular orbital theory of the hydrogen bond. 24.
                 {Ground}-state water--uracil complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "2",
  pages =        "188--199",
  month =        "Summer",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{DelBene:1981:MOTb,
  author =       "Janet E. {Del Bene}",
  title =        "Molecular orbital theory of the hydrogen bond. 25.
                 {Water--uracil} complexes in excited $n \rightarrow
                 \pi$ states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "2",
  pages =        "200--206",
  month =        "Summer",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Andrade:1981:BTE,
  author =       "Juan G. Andrade and Jayaraman Chandrasekhar and Paul
                 von Ragu{\'e} Schleyer",
  title =        "Bicyclo[1.1.0]butadiene (trialene): an experimentally
                 viable molecule?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "2",
  pages =        "207--211",
  month =        "Summer",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Theodorakopoulos:1981:MBS,
  author =       "G. Theodorakopoulos and {\'A}. Kucsman and I. Kapovits
                 and G. N{\'a}ray-Szab{\'o} and I. G. Csizmadia",
  title =        "Minimal basis study of inner-shell ionization
                 potentials for molecules containing sulfur:
                 {S,S-Diphenyl-N--p-Tolylsulfonyl-Sulfilimine}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "2",
  pages =        "212--217",
  month =        "Summer",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jorgensen:1981:BRB,
  author =       "William L. Jorgensen",
  title =        "Book Review: {{\booktitle{Computational methods in
                 Chemistry}}, J. Bargon, Ed., Plenum, New York, 1980,
                 335 pp.}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "2",
  pages =        "218--218",
  month =        "Summer",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1981:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "2",
  pages =        "fmi--fmi",
  month =        "Summer",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Batana:1981:DED,
  author =       "A. Batana and R. C. Rocha Filho and L. A. Avaca and E.
                 R. Gonz{\'a}lez",
  title =        "Determination of electrical double-layer parameters
                 for the adsorption of neutral molecules at the
                 electrode--solution interface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "3",
  pages =        "221--224",
  month =        "Autumn",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Baird:1981:IMC,
  author =       "N. Colin Baird and Kathleen F. Taylor",
  title =        "Ab initio {MO} calculations for the oxides, oxyacids,
                 and oxyanions of {S(IV)} and {S(VI)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "3",
  pages =        "225--230",
  month =        "Autumn",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tinker:1981:CSA,
  author =       "John F. Tinker",
  title =        "A computerized structure--activity correlation program
                 for relating bacterial mutagenesis activity to chemical
                 structure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "3",
  pages =        "231--243",
  month =        "Autumn",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Breulet:1981:ICS,
  author =       "Jacques Breulet",
  title =        "Ab initio calculation of spin--orbit interaction in
                 polyatomic molecules using {Gaussian}-type
                 wavefunctions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "3",
  pages =        "244--250",
  month =        "Autumn",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{DelBene:1981:ISM,
  author =       "Janet E. {Del Bene}",
  title =        "Ab initio study of 4-monosubstituted pyrimidines in
                 ground and excited $n \rightarrow \pi^*$ states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "3",
  pages =        "251--260",
  month =        "Autumn",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Clark:1981:TEB,
  author =       "Timothy Clark",
  title =        "Three electron bonds. {I}. {The H$_2$SSH} radical
                 cation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "3",
  pages =        "261--265",
  month =        "Autumn",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dykstra:1981:RCD,
  author =       "Clifford E. Dykstra and Richard A. Chiles and Michael
                 D. Garrett",
  title =        "Recent computational developments with the
                 self-consistent electron pairs method and application
                 to the stability of glycine conformers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "3",
  pages =        "266--272",
  month =        "Autumn",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tse-Tsai:1981:SMC,
  author =       "Li Tse-Tsai and Shi Zheng-Wen and Zhou Guo-Qiang and
                 Chou Kuo-Chen",
  title =        "A semianalytic method for computing the concentration
                 distribution in enzyme--substrate fast reaction
                 systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "3",
  pages =        "273--277",
  month =        "Autumn",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tatewaki:1981:SPNb,
  author =       "Hiroshi Tatewaki and Yoshiko Sakai and Sigeru
                 Huzinaga",
  title =        "A systematic preparation of new contracted
                 {Gaussian}-type orbital sets. {VII}. {MINI-3},
                 {MINI-4}, {MIDI-3}, and {MIDI-4} sets for transition
                 metal atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "3",
  pages =        "278--286",
  month =        "Autumn",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Weiner:1981:AAM,
  author =       "Paul K. Weiner and Peter A. Kollman",
  title =        "{AMBER}: {Assisted} model building with energy
                 refinement. {A} general program for modeling molecules
                 and their interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "3",
  pages =        "287--303",
  month =        "Autumn",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cox:1981:RME,
  author =       "S. R. Cox and D. E. Williams",
  title =        "Representation of the molecular electrostatic
                 potential by a net atomic charge model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "3",
  pages =        "304--323",
  month =        "Autumn",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020312",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Boyd:1981:FFS,
  author =       "Donald B. Boyd and Kenny B. Lipkowitz",
  title =        "Force field and self-consistent field calculations on
                 a trans coplanar disulfide:
                 {Bis(2-pyrimidyl)disulfide}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "3",
  pages =        "324--333",
  month =        "Autumn",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020313",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{George:1981:RSR,
  author =       "Philip George and Mendel Trachtman and Charles W.
                 Bock",
  title =        "A reassessment of some restricted {Hartree--Fock}
                 limit molecular energies and an investigation of the
                 applicability of {Ermler} and {Kern}'s procedure for
                 their estimation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "3",
  pages =        "334--346",
  month =        "Autumn",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020314",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pasternak:1981:SSO,
  author =       "R. Pasternak and G. Wagni{\`e}re",
  title =        "Semiempirical spin--orbit coupling calculations. {I}.
                 {Theory} and method. {Benzophenone} as a test case",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "3",
  pages =        "347--355",
  month =        "Autumn",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020315",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Chandrasekhar:1981:CSE,
  author =       "Jayaraman Chandrasekhar and Paul von Ragu{\'e}
                 Schleyer and Karsten Krogh-Jespersen",
  title =        "Carbodications. {I}. {The} structures and energies of
                 {C$_4$H} isomers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "3",
  pages =        "356--360",
  month =        "Autumn",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020316",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1981:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "3",
  pages =        "fmi--fmi",
  month =        "Autumn",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sapse:1981:ISG,
  author =       "A. M. Sapse and A. Santoro",
  title =        "An ab initio study of the guanidinium fragments in
                 tetrodotoxin and saxitoxin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "4",
  pages =        "363--367",
  month =        "Winter",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Akins:1981:MDL,
  author =       "Daniel L. Akins and Arthur David Snider",
  title =        "Model for diffusion-limited electrochemiluminescence",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "4",
  pages =        "368--375",
  month =        "Winter",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schneider:1981:EIT,
  author =       "W. J. Schneider and J. J. Ladik",
  title =        "On efficient integration techniques for oscillatory
                 integrals in periodic system calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "4",
  pages =        "376--383",
  month =        "Winter",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Meyer:1981:MMO,
  author =       "A. Y. Meyer",
  title =        "Molecular mechanics of organic halides. {V}.
                 {Conformational} equilibria in solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "4",
  pages =        "384--391",
  month =        "Winter",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Namboodiri:1981:ESS,
  author =       "K. P. Krishnan Namboodiri and S. Viswanathan and R.
                 Ganesan and V. C. Jyothi Bhasu",
  title =        "The electronic structure, spectra, and reactivity of
                 nitrophenols",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "4",
  pages =        "392--401",
  month =        "Winter",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zaera:1981:MCS,
  author =       "F. Zaera and Isak Rusinek",
  title =        "{Monte Carlo} simulation for inhomogeneous chemical
                 kinetics: {Application} to the {Belousov--Zhabotinskii}
                 reaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "4",
  pages =        "402--409",
  month =        "Winter",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schafer:1981:ISS,
  author =       "Lother Sch{\"a}fer and C. {Van Alsenoy} and J. N.
                 Scarsdale and V. J. Klimkowski and J. D. Ewbank",
  title =        "Ab initio studies of structural features not easily
                 amenable to experiment. 18. {Conformational} analysis
                 and molecular structure of glycine methyl ester",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "4",
  pages =        "410--413",
  month =        "Winter",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{David:1981:LAS,
  author =       "Carl W. David and Elaine Eisler David",
  title =        "{Li$^+$F$^-$} in aqueous solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "4",
  pages =        "414--415",
  month =        "Winter",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{DelBene:1981:MOTc,
  author =       "Janet E. {Del Bene}",
  title =        "Molecular orbital theory of the hydrogen bond. 26.
                 {The} hydration of uracil",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "4",
  pages =        "416--421",
  month =        "Winter",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{DelBene:1981:MOTd,
  author =       "Janet E. {Del Bene}",
  title =        "Molecular orbital theory of the hydrogen bond. 27.
                 {Substituent} effects in water: 4-{R}-pyrimidine
                 complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "4",
  pages =        "422--432",
  month =        "Winter",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Davis:1981:MCC,
  author =       "L. P. Davis and R. M. Guidry and J. R. Williams and M.
                 J. S. Dewar and H. S. Rzepa",
  title =        "{MNDO} calculations for compounds containing aluminum
                 and boron",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "4",
  pages =        "433--445",
  month =        "Winter",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020412",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mom:1981:CSA,
  author =       "V. Mom",
  title =        "On the construction of self-avoiding chains",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "4",
  pages =        "446--459",
  month =        "Winter",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020413",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cotrait:1981:CEC,
  author =       "Michel Cotrait and Marius Ptak",
  title =        "Conformational energy calculation on the neurotensin
                 $c$-terminal pentapeptide {Arg--Pro--Tyr--Ile--Leu
                 OH}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "4",
  pages =        "460--469",
  month =        "Winter",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020414",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kemister:1981:TAS,
  author =       "Gary Kemister and Addy Pross and Leo Radom and Robert
                 W. Taft",
  title =        "A theoretical approach to substituent effects. {A}
                 comparison of the isoelectronic {BH}, {CH$_3$}, and
                 {NH} groups and their interaction with substituents in
                 disubstituted benzenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "4",
  pages =        "470--477",
  month =        "Winter",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020415",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Silver:1981:SMA,
  author =       "G. L. Silver",
  title =        "Space modification: an alternative approach to
                 chemistry problems involving geometry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "4",
  pages =        "478--482",
  month =        "Winter",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020416",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1981:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "2",
  number =       "4",
  pages =        "fmi--fmi",
  month =        "Winter",
  year =         "1981",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540020401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

%%% -*-BibTeX-*-

@Article{Ha:1982:ICC,
  author =       "Tae-Kyu Ha and Urs P. Wild",
  title =        "An ab initio {CI} calculation of the triplet--triplet
                 absorption spectrum of naphthalene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "1",
  pages =        "1--5",
  month =        "Spring",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sakai:1982:SPN,
  author =       "Yoshiko Sakai and Hiroshi Tatewaki and Sigeru
                 Huzinaga",
  title =        "A systematic preparation of new contracted
                 {Gaussian}-type orbital sets. {VIII}. {MINI-1} and
                 {MIDI-1} sets for {Ga} through {Cd}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "1",
  pages =        "6--13",
  month =        "Spring",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kozmutza:1982:TLP,
  author =       "C. Kozmutza and E. Kapuy and M. A. Robb and R. Daudel
                 and I. G. Csizmadia",
  title =        "Theory of lone pairs. {IV}. {Molecular} ion hole
                 states of ten-electron hydrides. {Molecular} ionization
                 potentials and proton affinities by direct {SCF}
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "1",
  pages =        "14--22",
  month =        "Spring",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Carlsen:1982:OSP,
  author =       "Lars Carlsen",
  title =        "On the {OCS$_2$} singlet potential energy surface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "1",
  pages =        "23--27",
  month =        "Spring",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mohar:1982:CTR,
  author =       "B. Mohar and N. Trinajsti{\'c}",
  title =        "On computation of the topological resonance energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "1",
  pages =        "28--36",
  month =        "Spring",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Handler:1982:ILC,
  author =       "George S. Handler and Carl Trindle",
  title =        "The imposition of linear constraints upon eigenvalue
                 problems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "1",
  pages =        "37--39",
  month =        "Spring",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Burkert:1982:PUT,
  author =       "Ulrich Burkert and Norman L. Allinger",
  title =        "Pitfalls in the use of the torsion angle driving
                 method for the calculation of conformational
                 interconversions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "1",
  pages =        "40--46",
  month =        "Spring",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Brink:1982:SHBa,
  author =       "George Brink and Leslie Glasser",
  title =        "Studies in hydrogen bonding: {Association} within
                 mixed dimers of water, methanol, ammonia, and
                 methylamine using the empirical potential {EPEN}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "1",
  pages =        "47--52",
  month =        "Spring",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{VanAlsenoy:1982:ISS,
  author =       "C. {Van Alsenoy} and J. N. Scarsdale and Lothar
                 Sch{\"a}fer",
  title =        "Ab initio studies of structural features not easily
                 amenable to experiment. 17. {The} molecular structures
                 of some strained cyclic hydrocarbons and estimates of
                 their strain energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "1",
  pages =        "53--61",
  month =        "Spring",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zielinski:1982:ISC,
  author =       "Theresa Julia Zielinski and Michael R. Peterson and
                 Imre G. Csizmadia and Robert Rein",
  title =        "An ab initio study on the conformations of protonated,
                 neutral, and deprotonated amidine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "1",
  pages =        "62--68",
  month =        "Spring",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Balasubramanian:1982:AGN,
  author =       "K. Balasubramanian",
  title =        "An algorithm for the generation of nuclear spin
                 species and nuclear spin statistical weights",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "1",
  pages =        "69--74",
  month =        "Spring",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Balasubramanian:1982:CGN,
  author =       "K. Balasubramanian",
  title =        "Computer generation of nuclear spin species and
                 nuclear spin statistical weights",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "1",
  pages =        "75--88",
  month =        "Spring",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hall:1982:CM,
  author =       "David Hall and Paul John Lyons and Nicola Pavitt and
                 John A. Trezise",
  title =        "The conformation of malformin {A}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "1",
  pages =        "89--94",
  month =        "Spring",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030114",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bonchev:1982:GTC,
  author =       "D. Bonchev and D. Kamenski and O. N. Temkin",
  title =        "Graph theoretical classification and coding of
                 chemical reactions with a linear mechanism",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "1",
  pages =        "95--111",
  month =        "Spring",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030115",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Clark:1982:TEB,
  author =       "Timothy Clark",
  title =        "Three-Electron bonds. {II}. {SS} and {SCL}
                 three-electron bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "1",
  pages =        "112--116",
  month =        "Spring",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030116",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Burdick:1982:QMT,
  author =       "S. A. Burdick",
  title =        "A quantum mechanical test of {Diophantine} methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "1",
  pages =        "117--124",
  month =        "Spring",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030117",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1982:Ma,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "1",
  pages =        "fmi--fmi",
  month =        "Spring",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gallup:1982:ICE,
  author =       "G. A. Gallup",
  title =        "Iterative calculation of eigenvalues and eigenvectors
                 of large, real matrix systems with overlap",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "127--129",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shillady:1982:SSA,
  author =       "Donald D. Shillady and David B. Talley",
  title =        "Spherically symmetric axial {Gaussian} lobe $3 d$ and
                 $4 f$ orbitals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "130--134",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Collis:1982:SEH,
  author =       "F. P. Collis and J. A. Schwarz",
  title =        "Selectivity effects and hydrocarbon-chain growth
                 during {Fischer--Tropsch} synthesis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "135--139",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bohm:1982:KDM,
  author =       "Michael C. B{\"o}hm and Rolf Gleiter",
  title =        "{Koopmans}' defects in metal group {VIII} carbonyls
                 --- a many-body approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "140--153",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cremer:1982:TDIa,
  author =       "Dieter Cremer",
  title =        "Thermochemical data from ab initio calculations. {I}.
                 {Estimation} of {SCF} energies for augmented basis sets
                 and {Hartree--Fock} limit energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "154--164",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cremer:1982:TDIb,
  author =       "Dieter Cremer",
  title =        "Thermochemical data from ab initio calculations. {II}.
                 {Total} correlation energies, {Schr{\"o}dinger}
                 energies, and theoretical heats of formation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "165--177",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Favini:1982:GEO,
  author =       "G. Favini and M. Simonetta and M. Sottocornola and R.
                 Todeschini",
  title =        "Geometry and energy of overcrowded ethylenes. {II}.
                 {Bornanylidene}, fenchylidene, and bifluorenylidene
                 derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "178--184",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hass:1982:TSA,
  author =       "Ernst C. Hass and Paul G. Mezey and Suzanne R.
                 Abrams",
  title =        "Theoretical studies on ``acetylenic zipper'' reaction
                 intermediates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "185--190",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wenzel:1982:CIC,
  author =       "Klaus B. Wenzel",
  title =        "Configuration interaction ({CI}): {Approximate}
                 inclusion of fourfold and threefold excitations, an
                 application of knowledge engineering",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "191--207",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Harris:1982:MSC,
  author =       "J. Milton Harris and Steven G. Shafer and S. D.
                 Worley",
  title =        "{MINDO} \slash 3 {Calculation} of carbocation heats of
                 formation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "208--213",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schlegel:1982:OEG,
  author =       "H. Bernhard Schlegel",
  title =        "Optimization of equilibrium geometries and transition
                 structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "214--218",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Brink:1982:SHBb,
  author =       "George Brink and Leslie Glasser",
  title =        "Studies in hydrogen bonding: {Association} within
                 small clusters of water, methanol, and ammonia
                 molecules using {Jorgensen}'s intermolecular pair
                 potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "219--226",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stewart:1982:FSC,
  author =       "J. J. P. Stewart and P. Cs{\'a}sz{\'a}r and P. Pulay",
  title =        "Fast semiempirical calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "227--228",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030214",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{McManus:1982:EMS,
  author =       "Samuel P. McManus and Maurice R. Smith and Steven G.
                 Shafer",
  title =        "Evaluation of {MINDO} \slash 3 calculated structures.
                 {III}. {Saturated} acyclic compounds with chlorine,
                 nitrogen, oxygen, or sulfur",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "229--233",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030215",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hout:1982:EEC,
  author =       "Robert F. {Hout Jr.} and Beverly A. Levi and Warren J.
                 Hehre",
  title =        "Effect of electron correlation on theoretical
                 vibrational frequencies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "234--250",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030216",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Frenking:1982:CSC,
  author =       "Gernot Frenking and Helmut Schwarz",
  title =        "The calculated structures of the {C$_4$H$_8$NO$^+$}
                 cations resulting from the unimolecular gas-phase
                 dissociation {(CH$_3$)$_2$NCOCH$_2$X$^{\cdot+}$
                 $\rightarrow$ C$_4$H$_8$NO$^+$ $+$
                 X$\cdot$(X\doublebond{}CL, NO$_2$)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "251--259",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030217",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Benzel:1982:OES,
  author =       "Mark A. Benzel and Clifford E. Dykstra",
  title =        "An open-ended self-consistent field method. {A}
                 simulation of a molecular orbital technique for small
                 memory computers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "260--264",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030218",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Parry:1982:EPF,
  author =       "D. E. Parry and M. A. Whitehead",
  title =        "Empirical penetration functions and two-center
                 electron repulsion integrals for semiempirical
                 calculations of electronic structure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "265--268",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030219",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Scarsdale:1982:ISS,
  author =       "J. N. Scarsdale and H. L. Sellers and Lothar
                 Sch{\"a}fer and Norman L. Allinger",
  title =        "Ab initio studies of structural features not easily
                 amenable to experiment. 22. {Structural} aspects of a
                 long-chain hydrocarbon ($n$-nonane) and a study of the
                 transferability of electronic effects through
                 {C\bond{}C} single bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "269--272",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030220",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Garst:1982:BRBa,
  author =       "John F. Garst",
  title =        "Book Review: {{\booktitle{Personal computers in
                 chemistry}}, Peter Lykos, ed., Wiley, New York, 1981,
                 262 pp.}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "273--273",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030222",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Trindle:1982:BRB,
  author =       "Carl O. Trindle",
  title =        "Book Review: {{\booktitle{An introduction to PASCAL
                 for scientists}}, James W. Cooper (Wiley-Interscience,
                 New York, 1981)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "273--273",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030221",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1982:A,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "274--274",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030223",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1982:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "2",
  pages =        "fmi--fmi",
  month =        "Summer",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Scharfenberg:1982:IME,
  author =       "Peter Scharfenberg",
  title =        "An improved method for the evaluation of transition
                 states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "3",
  pages =        "277--282",
  month =        "Autumn",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{George:1982:ISG,
  author =       "Philip George and Charles W. Bock and Mendel
                 Trachtman",
  title =        "An ab initio study of the geometry, energy, and
                 selected force constants for the three planar
                 conformers of carbonic acid, and the bicarbonate ion;
                 and of the energy for the reaction {H$_2$O + CO$_2$
                 $\rightarrow$ H$_2$CO$_3$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "3",
  pages =        "283--296",
  month =        "Autumn",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Putnam:1982:CMF,
  author =       "B. F. Putnam and L. L. {Van Zandt}",
  title =        "Calculation of macromolecular force constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "3",
  pages =        "297--304",
  month =        "Autumn",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Putnam:1982:PNV,
  author =       "B. F. Putnam and L. L. {Van Zandt}",
  title =        "Planar and nonplanar vibrations of cytosine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "3",
  pages =        "305--316",
  month =        "Autumn",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Biegler-konig:1982:CAP,
  author =       "Friedrich W. Biegler-k{\"o}nig and Richard F. W. Bader
                 and Ting-Hua Tang",
  title =        "Calculation of the average properties of atoms in
                 molecules. {II}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "3",
  pages =        "317--328",
  month =        "Autumn",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fraga:1982:SFS,
  author =       "Serafin Fraga",
  title =        "A semiempirical formulation for the study of molecular
                 interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "3",
  pages =        "329--334",
  month =        "Autumn",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hase:1982:DER,
  author =       "William L. Hase and Daniel G. Buckowski",
  title =        "Dynamics of ethyl radical decomposition. {II}.
                 {Applicability} of classical mechanics to
                 large-molecule unimolecular reaction dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "3",
  pages =        "335--343",
  month =        "Autumn",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Boggs:1982:SSF,
  author =       "James E. Boggs and Frank Pang and P{\'e}ter Pulay",
  title =        "Structures of some fluorinated benzenes determined by
                 ab initio computation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "3",
  pages =        "344--353",
  month =        "Autumn",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Spiekermann:1982:CCV,
  author =       "M. Spiekermann and D. Bougeard and B. Schrader",
  title =        "Coupled calculations of vibrational frequencies and
                 intensities. {III}. {IR} and {Raman} spectra of
                 ethylene oxide and ethylene sulfide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "3",
  pages =        "354--362",
  month =        "Autumn",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Spitznagel:1982:SMA,
  author =       "G{\"u}nther W. Spitznagel and Timothy Clark and
                 Jayaraman Chandrasekhar and Paul von Ragu{\'e}
                 Schleyer",
  title =        "Stabilization of methyl anions by first-row
                 substituents. {The} superiority of diffuse
                 function-augmented basis sets for anion calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "3",
  pages =        "363--371",
  month =        "Autumn",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Krauss:1982:SOD,
  author =       "M. Krauss and W. J. Stevens and P. S. Julienne",
  title =        "Spin--orbit and dispersion energy effects in {XeF}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "3",
  pages =        "372--380",
  month =        "Autumn",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030312",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hall:1982:CP,
  author =       "David Hall and Nicola Pavitt and Murray K. Wood",
  title =        "The conformation of pithomycolide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "3",
  pages =        "381--384",
  month =        "Autumn",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030313",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Almlof:1982:PDS,
  author =       "J. Alml{\"o}f and K. {Faegri Jr.} and K. Korsell",
  title =        "Principles for a direct {SCF} approach to {LICAO--MO}
                 ab initio calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "3",
  pages =        "385--399",
  month =        "Autumn",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030314",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Osawa:1982:MCC,
  author =       "Eiji {\=O}sawa",
  title =        "Mechanisms of conformational chirality inversion in
                 bicyclo[4.2.1]nonan-9-one and bicyclo[4.2.2]decane as
                 studied in two-parametric torsional energy surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "3",
  pages =        "400--406",
  month =        "Autumn",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030315",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Abraham:1982:ACC,
  author =       "Raymond J. Abraham and Lee Griffiths and Philip
                 Loftus",
  title =        "Approaches to charge calculations in molecular
                 mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "3",
  pages =        "407--416",
  month =        "Autumn",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030316",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Warner:1982:SES,
  author =       "Philip M. Warner and Stephen Peacock",
  title =        "Strain energies of some bridgehead olefins as
                 calculated with the {MM 2} force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "3",
  pages =        "417--420",
  month =        "Autumn",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030317",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Randic:1982:ECP,
  author =       "Milan Randi{\'c}",
  title =        "On evaluation of the characteristic polynomial for
                 large molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "3",
  pages =        "421--435",
  month =        "Autumn",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030318",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kelsey:1982:OTI,
  author =       "Donald R. Kelsey",
  title =        "Orbital topology. {III}. {Orbital} mapping of
                 unsymmetrical molecules. {A} survey of the thermal ring
                 opening of isoelectronically substituted cyclobutenes
                 and benzocyclobutenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "3",
  pages =        "436--444",
  month =        "Autumn",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030319",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Verwoerd:1982:MCS,
  author =       "W. S. Verwoerd",
  title =        "{MNDO} calculations of silicon-containing molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "3",
  pages =        "445--450",
  month =        "Autumn",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030320",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1982:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "3",
  pages =        "fmi--fmi",
  month =        "Autumn",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Seel:1982:QOD,
  author =       "M. Seel and G. {Del Re} and J. Ladik",
  title =        "Quasi-one-dimensional systems and localized defects:
                 {Some} results of the {Green}'s matrix formalism",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "451--467",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pople:1982:SSA,
  author =       "John A. Pople and Michael J. Frisch and Krishnan
                 Raghavachari and Paul V. R. Schleyer",
  title =        "The structure and stability of the acetylene
                 dication",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "468--470",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Crippen:1982:CAE,
  author =       "Gordon M. Crippen",
  title =        "Conformational analysis by energy embedding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "471--476",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zielinski:1982:CSP,
  author =       "Theresa Julia Zielinski and Raymond Alcide Poirier and
                 Michael Roy Peterson and Imre G. Csizmadia",
  title =        "Conformational study of protonated, neutral, and
                 deprotonated formamide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "477--485",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bischof:1982:TPS,
  author =       "P. Bischof and G. Friedrich",
  title =        "Thermodynamical properties and structural data of
                 radicals calculated by {MNDO--UHF}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "486--494",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Glidewell:1982:SAB,
  author =       "Chistopher Glidewell and Colin Thomson",
  title =        "The structure and acid--base properties of methyl and
                 silyl amines and phosphines: an ab-initio {SCF} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "495--506",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lochmann:1982:IDL,
  author =       "R. Lochmann and Th. Weller and D. Deininger",
  title =        "An improved description of lone pairs by a modified
                 {PCILO} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "507--511",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bock:1982:ISR,
  author =       "Charles W. Bock and Mendel Trachtman and Philip
                 George",
  title =        "An ab initio study of the relationship between the {O
                 H} bond length and the harmonic and anharmonic
                 stretching force constants for planar molecules
                 containing {C OH}, {N OH}, and {O OH} groups",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "512--524",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kincaid:1982:ACM,
  author =       "Robert H. Kincaid and Harold A. Scheraga",
  title =        "Acceleration of convergence in {Monte Carlo}
                 simulations of aqueous solutions using the {Metropolis}
                 algorithm. {Hydrophobic} hydration of methane",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "525--547",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bellville:1982:NPC,
  author =       "Dennis J. Bellville and Ronald Chelsky and Nathan L.
                 Bauld",
  title =        "A nonelectrocyclic path from the cyclobutene cation
                 radical to the 1,3-butadiene cation radical",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "548--551",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tseng:1982:LMO,
  author =       "T. J. Tseng and M. A. Whitehead",
  title =        "Localized molecular orbital energies within the {CNDO}
                 \slash {BW} formulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "552--555",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030412",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pulay:1982:ISC,
  author =       "P. Pulay",
  title =        "Improved {SCF} convergence acceleration",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "556--560",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030413",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Nobes:1982:GBS,
  author =       "Ross H. Nobes and William R. Rodwell and Leo Radom",
  title =        "The {6-31 G$^{++}$} basis set: an economical basis set
                 for correlated wavefunctions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "561--564",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030414",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lee:1982:ISN,
  author =       "Ikchoon Lee and Young Gu Cheun and Kiyull Yang",
  title =        "Ab-initio studies on $\pi$-nonbonded and through-bonds
                 interactions in $n$-alkanes, $n$-alkyl radicals, and
                 polymethylene diradicals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "565--570",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030415",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Krogh-Jespersen:1982:ESB,
  author =       "Karsten Krogh-Jespersen",
  title =        "Electronic states and barriers to internal rotation in
                 silaallenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "571--579",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030416",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bendl:1982:CAS,
  author =       "J{\'a}nos Bendl and Ern{\"o} Pretscn",
  title =        "Conformation analysis of small molecules with {PCILO}
                 methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "580--587",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030417",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hall:1982:MPA,
  author =       "David Hall and K. Barry Sexton",
  title =        "A molecular packing analysis of some ferrous porphyrin
                 complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "588--592",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030418",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{LaManna:1982:CSI,
  author =       "Gianfranco {La Manna} and Eduardo Venuti",
  title =        "Computational study on the interaction of water with
                 2- and 3-hydroxypyridine and the corresponding
                 pyridones",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "593--602",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030419",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wertz:1982:BRB,
  author =       "David H. Wertz",
  title =        "Book Review: {{\booktitle{Distance geometry and
                 conformational calculations}}, G. M. Crippen. Research
                 Studies Press, Chichester, New York, 1981, 58 pp.}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "603--603",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030420",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Garst:1982:BRBb,
  author =       "John F. Garst",
  title =        "Book Review: {{\booktitle{Computational chemistry, An
                 introduction to numerical analysis}}, A. C. Norris,
                 Wiley, New York, 1981, 454 pp. Price: \$46.95}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "604--604",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030421",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Symposia:1982:A,
  author =       "{Sanibel Symposia}",
  title =        "Announcements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "605--605",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030422",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1982:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "3",
  number =       "4",
  pages =        "fmi--fmi",
  month =        "Winter",
  year =         "1982",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540030401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

%%% -*-BibTeX-*-

@Article{Thomson:1983:ISR,
  author =       "Colin Thomson and Christopher Glidewell",
  title =        "An ab initio study of the relative stabilities of the
                 isomers of {CH$_2$N$_2$} and {SiH$_2$N$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "1",
  pages =        "1--8",
  month =        "Spring",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Glidewell:1983:KTI,
  author =       "Christopher Glidewell and Colin Thomson",
  title =        "{Koopmans}' theorem ionization potentials of methyl
                 and silyl halides, chalcogenides, amines, and
                 phosphines: an ab initio {SCF} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "1",
  pages =        "9--14",
  month =        "Spring",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Eisenstein:1983:SEC,
  author =       "M. Eisenstein and F. L. Hirshfeld",
  title =        "Substituent effects on the charge density in the
                 formyl group",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "1",
  pages =        "15--22",
  month =        "Spring",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Knop:1983:CEG,
  author =       "J. V. Knop and K. Szymanski and {\v{Z}}.
                 Jeri{\v{c}}evi{\'c} and N. Trinajsti{\'c}",
  title =        "Computer enumeration and generation of benzenoid
                 hydrocarbons and identification of bay regions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "1",
  pages =        "23--32",
  month =        "Spring",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rico:1983:RHFa,
  author =       "J. Fern{\'a}ndez Rico and J. M. Garcia {De La Vega}
                 and J. I. Fern{\'a}ndez Alonso and P. Fantucci",
  title =        "Restricted {Hartree--Fock} approximation. {I}.
                 {Techniques} for the energy minimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "1",
  pages =        "33--40",
  month =        "Spring",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rico:1983:RHFb,
  author =       "J. Fern{\'a}ndez Rico and M. Paniagua and J. I.
                 Fern{\'a}ndez Alonso and P. Fantucci",
  title =        "Restricted {Hartree--Fock} approximation. {II}.
                 {Computational} aspects of the direct minimization
                 procedure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "1",
  pages =        "41--47",
  month =        "Spring",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  note =         "Check garbled author names??",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zeiss:1983:CRN,
  author =       "G. D. Zeiss and M. A. Whitehead",
  title =        "Comparison of {RHF}, {NDDO}, and {MOM} molecular
                 one-electron expectation values calculated using
                 weighted and unweighted {STO--NG($\omega$)} basis
                 functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "1",
  pages =        "48--52",
  month =        "Spring",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hess:1983:ISC,
  author =       "B. A. {Hess Jr.} and L. J. Schaad and C. S. Ewig and
                 P. {\v{C}}{\'a}rsky",
  title =        "Ab initio studies on calicene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "1",
  pages =        "53--57",
  month =        "Spring",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Titchener:1983:DEA,
  author =       "M. R. Titchener and R. M. Stimpfle",
  title =        "Digital emulation of analog computer techniques for
                 the solution of kinetic systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "1",
  pages =        "58--67",
  month =        "Spring",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Herzig:1983:ISP,
  author =       "L. Herzig and A. M. Sapse and G. Snyder",
  title =        "Ab initio studies of a proposed mechanism for
                 {$N$}-nitrosamine formation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "1",
  pages =        "68--72",
  month =        "Spring",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Randic:1983:SPC,
  author =       "Milan Randi{\'c}",
  title =        "Symmetry properties of chemical graphs. {V}.
                 {Internal} rotation in {XY$\cdot_3$XY$\cdot_2$XY$_3$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "1",
  pages =        "73--83",
  month =        "Spring",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dewar:1983:GSMa,
  author =       "Michael J. S. Dewar and Michael L. McKee",
  title =        "Ground states of molecules. 56. {MNDO} calculations
                 for molecules containing sulfur",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "1",
  pages =        "84--103",
  month =        "Spring",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bruno:1983:TET,
  author =       "Alfredo E. Bruno and Ronald P. Steer and Paul G.
                 Mezey",
  title =        "The thioketone--enethiol tautomerism of aliphatic
                 thiocarbonyls: an ab initio study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "1",
  pages =        "104--109",
  month =        "Spring",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040114",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bersohn:1983:FAC,
  author =       "Malcom Bersohn",
  title =        "A fast algorithm for calculation of the distance
                 matrix of a molecule",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "1",
  pages =        "110--113",
  month =        "Spring",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040115",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{DeLaMare:1983:SMM,
  author =       "Peter B. D. {De La Mare} and David Hall and Nicola
                 Pavitt",
  title =        "A study by molecular mechanics of the geometric
                 isomers of benzene hexachloride, benzene tetrachloride,
                 and naphthalene tetrachloride",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "1",
  pages =        "114--122",
  month =        "Spring",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040116",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lipkowitz:1983:BRBa,
  author =       "Kenny Lipkowitz",
  title =        "Book Review: {{\booktitle{Progress in theoretical
                 organic chemistry}}, volume 3, L. Radom et al.
                 Elsevier, New York, 1982. Price: \$103}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "1",
  pages =        "123--123",
  month =        "Spring",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040117",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{King:1983:A,
  author =       "R. Bruce King",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "1",
  pages =        "124--124",
  month =        "Spring",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040118",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1983:Ma,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "1",
  pages =        "fmi--fmi",
  month =        "Spring",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Krauss:1983:ESU,
  author =       "M. Krauss and W. J. Stevens",
  title =        "Electronic structure of {UH}, {UF}, and their ions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "2",
  pages =        "127--135",
  month =        "Summer",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Essen:1983:GTM,
  author =       "Hanno Ess{\'e}n",
  title =        "On the general transformation from molecular geometric
                 parameters to {Cartesian} coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "2",
  pages =        "136--141",
  month =        "Summer",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Skancke:1983:DCP,
  author =       "Per N. Skancke",
  title =        "Divinylketone: {Conformational} preferences.
                 {Molecular} geometry and vibrational force field in the
                 ground state",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "2",
  pages =        "142--149",
  month =        "Summer",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zeiss:1983:SDR,
  author =       "G. D. Zeiss and M. A. Whitehead",
  title =        "Standard deviation in reduced errors ({SDRE}): a
                 criterion to assess the relative overall quality of
                 approximate wavefunctions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "2",
  pages =        "150--153",
  month =        "Summer",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rys:1983:CER,
  author =       "J. Rys and M. Dupuis and H. F. King",
  title =        "Computation of electron repulsion integrals using the
                 {Rys} quadrature method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "2",
  pages =        "154--157",
  month =        "Summer",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dewar:1983:GSMb,
  author =       "Michael J. S. Dewar and Henry S. Rzepa",
  title =        "Ground states of molecules. 53. {MNDO} calculations
                 for molecules containing chlorine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "2",
  pages =        "158--169",
  month =        "Summer",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bishop:1983:DPD,
  author =       "David M. Bishop and Alain Cartier",
  title =        "Dipole polarizability derivatives calculated by the
                 {Kirkwood} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "2",
  pages =        "170--174",
  month =        "Summer",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Murthy:1983:UCF,
  author =       "A. S. N. Murthy and Shoba Ranganathan",
  title =        "The use of {CNDO}\slash force and compliance constant
                 methods in evaluating quadratic potential functions of
                 carbonyl and formyl fluorides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "2",
  pages =        "175--180",
  month =        "Summer",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stromberg:1983:GBS,
  author =       "Ann Str{\"o}mberg and Odd Gropen and Ulf Wahlgren",
  title =        "{Gaussian} basis sets for the fourth-row main group
                 elements, {In--Xe}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "2",
  pages =        "181--186",
  month =        "Summer",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Brooks:1983:CPM,
  author =       "Bernard R. Brooks and Robert E. Bruccoleri and Barry
                 D. Olafson and David J. States and S. Swaminathan and
                 Martin Karplus",
  title =        "{CHARMM}: a program for macromolecular energy,
                 minimization, and dynamics calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "2",
  pages =        "187--217",
  month =        "Summer",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kobeissi:1983:NTV,
  author =       "Hafez Kobeissi and Mounzer Dagher and Mahmoud Korek
                 and Ahmad Chaalan",
  title =        "A new treatment of the {vibration--Rotation}
                 eigenvalue problem for a diatomic molecule",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "2",
  pages =        "218--225",
  month =        "Summer",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{DelBene:1983:MOT,
  author =       "Janet E. {Del Bene}",
  title =        "Molecular orbital theory of the hydrogen bond. {XXX}.
                 {Water}-cytosine complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "2",
  pages =        "226--233",
  month =        "Summer",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Takada:1983:MSI,
  author =       "Toshikazu Takada and Michel Dupuis and Harry F. King",
  title =        "Molecular symmetry. {IV}. {The} coupled perturbed
                 {Hartree--Fock} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "2",
  pages =        "234--240",
  month =        "Summer",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040214",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pietro:1983:MOT,
  author =       "William J. Pietro and Warren J. Hehre",
  title =        "Molecular orbital theory of the properties of
                 inorganic and organometallic compounds. 3. {STO-3G}
                 basis sets for first- and second-row transition
                 metals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "2",
  pages =        "241--251",
  month =        "Summer",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040215",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Huber:1983:PLC,
  author =       "Hanspeter Huber and Zdzis{\l}aw Latajka",
  title =        "Proton and lithium cation affinities calculated with
                 floating orbital geometry optimization ({FOGO})",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "2",
  pages =        "252--259",
  month =        "Summer",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040216",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Palmieri:1983:EOA,
  author =       "P. Palmieri and G. Poggi and J. Vrbancich",
  title =        "Electronic optical activity of
                 (-)-$\alpha$-phellandrene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "2",
  pages =        "260--266",
  month =        "Summer",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040217",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Davis:1983:TDS,
  author =       "Michael I. Davis and M. Lawrence {Ellzey Jr.}",
  title =        "A technique for determining the symmetry properties of
                 molecular graphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "2",
  pages =        "267--275",
  month =        "Summer",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040218",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hout:1983:OP,
  author =       "Robert F. {Hout Jr.} and William J. Pietro and Warren
                 J. Hehre",
  title =        "Orbital photography",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "2",
  pages =        "276--282",
  month =        "Summer",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040219",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1983:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "2",
  pages =        "fmi--fmi",
  month =        "Summer",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gowda:1983:ESH,
  author =       "B. Thimme Gowda and Sidney W. Benson",
  title =        "Energetics and structure of the hydrated gaseous
                 halide anions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "3",
  pages =        "283--293",
  month =        "Autumn",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Clark:1983:EDF,
  author =       "Timothy Clark and Jayaraman Chandrasekhar and
                 G{\"u}nther W. Spitznagel and Paul von Ragu{\'e}
                 Schleyer",
  title =        "Efficient diffuse function-augmented basis sets for
                 anion calculations. {III}. {The 3-21+G} basis set for
                 first-row elements, {Li--F}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "3",
  pages =        "294--301",
  month =        "Autumn",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Balasubramanian:1983:CGS,
  author =       "K. Balasubramanian",
  title =        "Computer generation of the symmetry elements of
                 nonrigid molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "3",
  pages =        "302--307",
  month =        "Autumn",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bystrom:1983:MMS,
  author =       "Katarina Bystr{\"o}m",
  title =        "Molecular mechanics studies of enthalpies of formation
                 and strain energies of azoxyalkanes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "3",
  pages =        "308--312",
  month =        "Autumn",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Berens:1983:MMA,
  author =       "Peter H. Berens and Kent R. Wilson",
  title =        "Molecular mechanics with an array processor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "3",
  pages =        "313--332",
  month =        "Autumn",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sawaryn:1983:ENE,
  author =       "Andrezej Sawaryn and Bernd Leps and Hans Bradaczek",
  title =        "Energetics of the neighbor exclusion model of
                 intercalation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "3",
  pages =        "333--336",
  month =        "Autumn",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Phillips:1983:TRL,
  author =       "Philip Phillips and Ernest R. Davidson",
  title =        "Theory of the radiative lifetime of the {$^3$B$_1$}
                 state of {SO$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "3",
  pages =        "337--344",
  month =        "Autumn",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zielinski:1983:UHT,
  author =       "Theresa Julia Zielinski",
  title =        "Uracil--4-Hydroxyuracil tautomerism revisited",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "3",
  pages =        "345--349",
  month =        "Autumn",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Klobukowski:1983:NQM,
  author =       "M. Klobukowski",
  title =        "Nonrelativistic and quasirelativistic model potential
                 calculations on {AgH} and {Ag$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "3",
  pages =        "350--361",
  month =        "Autumn",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sanjeevi:1983:MSA,
  author =       "R. Sanjeevi and R. Nagarajan and V. Sri Ram",
  title =        "Multicollinearity and some applications in biological
                 chemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "3",
  pages =        "362--365",
  month =        "Autumn",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Miller:1983:IMN,
  author =       "Kenneth J. Miller and Paul Kowalczyk and Wolfgang
                 Segmuller and George Walker",
  title =        "Interactions of molecules with nucleic acids. {VII}.
                 {Evaluation} and presentation of steric contours and
                 molecules in bonding sites",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "3",
  pages =        "366--378",
  month =        "Autumn",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040312",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bock:1983:IIE,
  author =       "Charles Bock and Mendel Trachtman and Ann Schmiedekamp
                 and Philip George and Tin S. Chin",
  title =        "Intramolecular interaction effects and the structure
                 of {N$_2$OS} and {N$_2$O$_2$}: an ab initio study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "3",
  pages =        "379--389",
  month =        "Autumn",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040313",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gresh:1983:TSI,
  author =       "Nohad Gresh",
  title =        "A theoretical study of the interaction of
                 monomethylammonium with double-stranded
                 oligonucleotides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "3",
  pages =        "390--398",
  month =        "Autumn",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040314",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Allinger:1983:IEM,
  author =       "Norman L. Allinger and Heather L. Flanagan",
  title =        "Isotope effects in molecular mechanics ({MM 2}).
                 {Calculations} deuterium compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "3",
  pages =        "399--403",
  month =        "Autumn",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040315",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Clark:1983:TEB,
  author =       "Timothy Clark",
  title =        "Three-electron bonds. {III}. {Phosphorus} and chlorine
                 $\sigma$* radical cations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "3",
  pages =        "404--409",
  month =        "Autumn",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040316",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jug:1983:PES,
  author =       "Karl Jug and Gerhard Hahn",
  title =        "Properties of excited states of aromatic rings
                 containing nitrogen",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "3",
  pages =        "410--418",
  month =        "Autumn",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040317",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zielinski:1983:WMT,
  author =       "Theresa Julia Zielinski and Raymond Alcide Poirier and
                 Michael Roy Peterson and Imre G. Csizmadia",
  title =        "A water-mediated tautomerism mechanism in formamide
                 and amidine. {An} ab initio study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "3",
  pages =        "419--427",
  month =        "Autumn",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040318",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{DeLeeuw:1983:CAP,
  author =       "Frank A. A. M. {De Leeuw} and Cornelis Altona",
  title =        "Computer-assisted pseudorotation analysis of
                 five-membered rings by means of proton spin--spin
                 coupling constants: {Program PSEUROT}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "3",
  pages =        "428--437",
  month =        "Autumn",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040319",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{DeLeeuw:1983:TSE,
  author =       "Frank A. A. M. {De Leeuw} and Aart A. {Van Beuzekom}
                 and Cornelis Altona",
  title =        "Through-Space effects on vicinal proton spin--spin
                 coupling constants mediated via hetero atoms:
                 {Nonequivalence} of cis couplings in five-membered
                 rings",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "3",
  pages =        "438--448",
  month =        "Autumn",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040320",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1983:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "3",
  pages =        "fmi--fmi",
  month =        "Autumn",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Oie:1983:ISC,
  author =       "Tetsuro Oie and Gilda H. Loew and Stanley K. Burt and
                 Robert D. Macelroy",
  title =        "Ab initio study of catalyzed and uncatalyzed amide
                 bond formation as a model for peptide bond formation:
                 {Ammonia-Glycine} reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "4",
  pages =        "449--460",
  month =        "Winter",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Venkatachalam:1983:TCA,
  author =       "C. M. Venkatachalam and D. W. Urry",
  title =        "Theoretical conformational analysis of the
                 {Gramicidin} a transmembrane channel. {I}. {Helix}
                 sense and energetics of head-to-head dimerization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "4",
  pages =        "461--469",
  month =        "Winter",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Adams:1983:CDA,
  author =       "Stephen M. Adams and Shelton Bank",
  title =        "Calculations on the diphenylmethyl anion",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "4",
  pages =        "470--481",
  month =        "Winter",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mezey:1983:PBS,
  author =       "Paul G. Mezey and Ernst-C. Hass",
  title =        "The propagation of basis-set error and geometry
                 optimization in ab initio calculations. {II}.
                 {Correlation} between the balance of {Gaussian} basis
                 sets and calculated molecular properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "4",
  pages =        "482--487",
  month =        "Winter",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Chen:1983:RPC,
  author =       "Chia-Chung Chen and Marye Anne Fox",
  title =        "Reaction path calculations for the interaction of the
                 ethylene radical cation with triplet oxygen",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "4",
  pages =        "488--493",
  month =        "Winter",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Klimkowski:1983:ISS,
  author =       "V. J. Klimkowski and J. N. Scarsdale and Lothar
                 Sch{\"a}fer",
  title =        "Ab initio studies of structural features not easily
                 amenable to experiment. 25. {Conformational} analysis
                 of methyl propanoate and comparison with the methyl
                 ester of glycine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "4",
  pages =        "494--498",
  month =        "Winter",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hout:1983:MCN,
  author =       "Robert F. {Hout Jr.} and Beverly A. Levi and Warren J.
                 Hehre",
  title =        "A method for the calculation of normal-mode
                 vibrational frequencies using symmetry coordinates.
                 {Application} to the calculation of secondary deuterium
                 isotope effects on carbocations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "4",
  pages =        "499--505",
  month =        "Winter",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sokalski:1983:GDB,
  author =       "W. A. Sokalski and P. C. Hariharan and Joyce J.
                 Kaufman",
  title =        "Guidelines for development of basis sets for the
                 first-order intermolecular interaction energy
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "4",
  pages =        "506--512",
  month =        "Winter",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hopkinson:1983:TSS,
  author =       "A. C. Hopkinson and M. A. McKinney and M. H. Lien",
  title =        "A theoretical study of $\alpha$-substituted isopropyl
                 and cyclopropyl anions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "4",
  pages =        "513--523",
  month =        "Winter",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Spangler:1983:DCT,
  author =       "Dale Spangler and Ian Henderson Williams and Gerald M.
                 Maggiora",
  title =        "Determination and characterization of a transition
                 structure for water--formaldehyde addition",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "4",
  pages =        "524--541",
  month =        "Winter",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dewar:1983:GSMc,
  author =       "Michael J. S. Dewar and Eamonn Healy",
  title =        "Ground states of molecules. 64. {MNDO} calculations
                 for compounds containing bromine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "4",
  pages =        "542--551",
  month =        "Winter",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040412",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mullally:1983:FFD,
  author =       "D. J. Mullally and J. W. {McIver Jr.}",
  title =        "Faster finite-difference calculations of molecular
                 properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "4",
  pages =        "552--555",
  month =        "Winter",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040413",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Brown:1983:CRS,
  author =       "R. L. Brown",
  title =        "Counting of resonance structures for large benzenoid
                 polynuclear hydrocarbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "4",
  pages =        "556--562",
  month =        "Winter",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040414",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Chang:1983:ORR,
  author =       "Tse-Chiang Chang",
  title =        "Orbital relaxation in the {Rydberg} series of the
                 lithium atom. {An} excited state {SCF} calculation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "4",
  pages =        "563--566",
  month =        "Winter",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040415",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bonaccorsi:1983:IEA,
  author =       "R. Bonaccorsi and R. Cimiraglia and J. Tomasi",
  title =        "Ab initio evaluation of absorption and emission
                 transitions for molecular solutes, including separate
                 consideration of orientational and inductive solvent
                 effects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "4",
  pages =        "567--577",
  month =        "Winter",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040416",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Waite:1983:EBC,
  author =       "J. Waite and M. G. Papadopoulos",
  title =        "Extended basis {CNDO} calculations of linear and
                 nonlinear electric susceptibilities of some molecular
                 dianions and carbonions using coupled {Hartree--Fock}
                 perturbation theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "4",
  pages =        "578--584",
  month =        "Winter",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040417",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hosoya:1983:OTO,
  author =       "Haruo Hosoya and Noriko Ohkami",
  title =        "Operator technique for obtaining the recursion
                 formulas of characteristic and matching polynomials as
                 applied to polyhex graphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "4",
  pages =        "585--593",
  month =        "Winter",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040418",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ford:1983:MCP,
  author =       "George P. Ford and John D. Scribner",
  title =        "{MNDO} calculations of proton and methyl-and
                 ethyl-cation affinities of neutral carbon, nitrogen,
                 and oxygen bases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "4",
  pages =        "594--604",
  month =        "Winter",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040419",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lipkowitz:1983:BRBb,
  author =       "Kenny Lipkowitz",
  title =        "Book Review: {{\booktitle{Molecular mechanics}}, by
                 Ulrich Burkert and Norman L. Allinger, published by the
                 American Chemical Society, 1982. 339 pages, \$64.95}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "4",
  pages =        "605--605",
  month =        "Winter",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040420",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1983:FCS,
  author =       "Anonymous",
  title =        "The {1984 Florida Coast Sanibel Symposium, Sheraton
                 Palm Coast Resort Inn, Florida, March 1--15, 1984}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "4",
  pages =        "606--606",
  month =        "Winter",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040421",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1983:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "4",
  number =       "4",
  pages =        "fmi--fmi",
  month =        "Winter",
  year =         "1983",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540040401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:28:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

%%% -*-BibTeX-*-

@Article{Glidewell:1984:ICE,
  author =       "Christopher Glidewell and Colin Thomson",
  title =        "Ab initio calculations on the effect of different
                 basis sets and electron correlation on the transition
                 state for the reactions {HNC $\rightleftharpoons$ HCN}
                 and {BCN $\rightleftharpoons$ BNC}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "1",
  pages =        "1--10",
  month =        feb,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:53 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Karpfen:1984:ISPa,
  author =       "Alfred Karpfen and Anton Beyer",
  title =        "Ab initio studies on polymers. {VI}. {Torsional}
                 potential in regular polyethylene chains",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "1",
  pages =        "11--18",
  month =        feb,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:53 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Karpfen:1984:ISPb,
  author =       "Alfred Karpfen and Anton Beyer",
  title =        "Ab initio studies on polymers. {VII}.
                 {Polyoxymethylene}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "1",
  pages =        "19--23",
  month =        feb,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:53 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kuhl:1984:CAC,
  author =       "F. S. Kuhl and G. M. Crippen and D. K. Friesen",
  title =        "A combinatorial algorithm for calculating ligand
                 binding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "1",
  pages =        "24--34",
  month =        feb,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:53 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Baird:1984:MSC,
  author =       "N. Colin Baird",
  title =        "{MNDO} study of catenated sulfur: the molecules and
                 ions {S$_3$} to {S$_8$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "1",
  pages =        "35--43",
  month =        feb,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:53 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bair:1984:QCA,
  author =       "Raymond A. Bair and Thomas H. {Dunning Jr.}",
  title =        "Quantum chemistry with an attached processor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "1",
  pages =        "44--55",
  month =        feb,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:53 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ehrenson:1984:SDA,
  author =       "S. Ehrenson",
  title =        "Solvent dielectric attenuation of substituent effects.
                 {Dependence} on boundary representation in prolate
                 spheroidal cavity models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "1",
  pages =        "56--63",
  month =        feb,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:53 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Venkatachalam:1984:TAG,
  author =       "C. M. Venkatachalam and D. W. Urry",
  title =        "Theoretical analysis of gramicidin {A} transmembrane
                 channel. {II}. {Energetics} of helical librational
                 states of the channel",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "1",
  pages =        "64--71",
  month =        feb,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:53 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Egan:1984:CEP,
  author =       "John T. Egan and Robert D. MacElroy",
  title =        "Calculating the electrostatic potential of molecular
                 models with separate evaluations by conventional,
                 vector, and array processors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "1",
  pages =        "72--83",
  month =        feb,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:53 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kondo:1984:GOU,
  author =       "H. Kondo and H. H. Jaff{\'e} and H. Y. Lee and William
                 J. Welsh",
  title =        "Geometry optimization using symmetry coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "1",
  pages =        "84--88",
  month =        feb,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:53 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Miller:1984:IMN,
  author =       "Kenneth J. Miller and Paul J. Kowalczyk",
  title =        "Interactions of molecules with nucleic acids. {IX}.
                 {Evaluation} and presentation of electrostatic contours
                 on a steric surface with the removal of hidden lines",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "1",
  pages =        "89--103",
  month =        feb,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:53 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cortes:1984:CAH,
  author =       "Joaquin Cort{\'e}s and Heinrich Puschmann and Eliana
                 Valencia",
  title =        "On computationally adjusting the {Hill} equation of
                 adsorption",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "1",
  pages =        "104--112",
  month =        feb,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:53 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1984:A,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "1",
  pages =        "113--113",
  month =        feb,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050114",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:53 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1984:Ma,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "1",
  pages =        "fmi",
  month =        feb,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:53 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lieb:1984:TDG,
  author =       "S. G. Lieb and W. L. Perry and J. W. Bevan",
  title =        "Theoretical development of a {Gaussian} potential
                 function in the description of the radial portion of
                 isotropic bending vibrations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "2",
  pages =        "115--121",
  month =        apr,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Klimkowski:1984:ISSa,
  author =       "V. J. Klimkowski and P. {Van Nuffel} and L. {Van Den
                 Enden} and C. {Van Alsenoy} and H. J. Geise and J. N.
                 Scarsdale and Lothar Sch{\"a}fer",
  title =        "Ab initio studies of structural features not easily
                 amenable to experiment. 30. {Conformational} analysis
                 and molecular structures of propanal and butanal",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "2",
  pages =        "122--128",
  month =        apr,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Singh:1984:ACE,
  author =       "U. Chandra Singh and Peter A. Kollman",
  title =        "An approach to computing electrostatic charges for
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "2",
  pages =        "129--145",
  month =        apr,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Andzelm:1984:CCG,
  author =       "Jan Andzelm and Mariusz K{\l}obukowski and
                 El{\.z}bieta Radzio-Andzelm",
  title =        "Compact contracted {Gaussian}-type basis sets for
                 halogen atoms. {Basis}-set superposition effects on
                 molecular properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "2",
  pages =        "146--161",
  month =        apr,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Trindle:1984:MAI,
  author =       "Carl Trindle",
  title =        "Microcomputer-aided instruction and research in group
                 theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "2",
  pages =        "162--169",
  month =        apr,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Felder:1984:ICM,
  author =       "Clifford E. Felder and Abraham Shanzer and Shneior
                 Lifson",
  title =        "Initial conformations of macrocyclic compounds with
                 rotational symmetry generated from a molecular
                 fragment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "2",
  pages =        "170--174",
  month =        apr,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Klimkowski:1984:ISSb,
  author =       "V. J. Klimkowski and Lothar Sch{\"a}fer and Robert K.
                 Bohn",
  title =        "Ab initio studies of structural features not easily
                 amenable to experiment. 32. {Conformational} analysis
                 and molecular structures of isopropyl and ethyl formate
                 and comparison with spectroscopic data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "2",
  pages =        "175--181",
  month =        apr,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Szamosi:1984:TMD,
  author =       "Janos Szamosi and Z. A. Schelly",
  title =        "Treatment of multiexponential decay data by the method
                 of zero determinants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "2",
  pages =        "182--185",
  month =        apr,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Szamosi:1984:EMC,
  author =       "Janos Szamosi and Sandor Kristyan",
  title =        "Experimental mathematics. {I}. {Computational} study
                 on the limit cycle behavior of a two-dimensional
                 chemical oscillator",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "2",
  pages =        "186--189",
  month =        apr,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lee:1984:TSP,
  author =       "Choi Chuck Lee and Ernst C. Hass and Craig A. Obafemi
                 and Paul G. Mezey",
  title =        "A theoretical study on the protonation of cycloalkanes
                 {C$_n$H$_{2n}$ ($n = 3$ to $6$)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "2",
  pages =        "190--196",
  month =        apr,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wiberg:1984:GEC,
  author =       "Kenneth B. Wiberg",
  title =        "Group equivalents for converting ab initio energies to
                 enthalpies of formation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "2",
  pages =        "197--199",
  month =        apr,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kao:1984:CAA,
  author =       "James Kao and Jeffrey I. Seeman",
  title =        "Conformational analysis of allylamine. {An} ab initio
                 molecular orbital study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "2",
  pages =        "200--206",
  month =        apr,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zeiss:1984:CRN,
  author =       "G. D. Zeiss and M. A. Whitehead",
  title =        "Comparison of the {RHF}, {NDDO}, and {MOM} molecular
                 one-electron expectation values calculated using
                 minimum basis sets with {Slater}, {Burns}, {Clementi},
                 and {BLMO} exponents",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "2",
  pages =        "207--215",
  month =        apr,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050214",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1984:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "2",
  pages =        "fmi",
  month =        apr,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lee:1984:DRM,
  author =       "Ikchoon Lee and Jeoung Ki Cho and Bon-Su Lee",
  title =        "Determination of reactivity by {MO} theory. 27.
                 {Molecular} orbital study of the gas-phase
                 decarboxylation of but-3-enoic acid",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "3",
  pages =        "217--224",
  month =        jun,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tewari:1984:DET,
  author =       "R. D. Tewari and P. C. Mishra",
  title =        "A directing effect of $n$--$\pi^*$ transitions on
                 electronic charges",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "3",
  pages =        "225--229",
  month =        jun,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Olivella:1984:EMC,
  author =       "Santiago Olivella and Felix Urpi and Jaume Vilarrasa",
  title =        "Evaluation of {MNDO} calculated proton affinities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "3",
  pages =        "230--236",
  month =        jun,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gilliom:1984:CSR,
  author =       "Richard D. Gilliom",
  title =        "A computational study of the reaction of methane with
                 methyl radical",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "3",
  pages =        "237--240",
  month =        jun,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Baldwin:1984:MMA,
  author =       "D. Theodore Baldwin and Wayne L. Mattice and Richard
                 D. Gandour",
  title =        "Molecular mechanics assessment of the configurational
                 statistics of polyoxyethylene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "3",
  pages =        "241--247",
  month =        jun,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tosi:1984:QMS,
  author =       "Camillo Tosi",
  title =        "A quantum mechanical study of the equilibrium between
                 1,4- and 1,6-dialkylcyclooctatetraenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "3",
  pages =        "248--251",
  month =        jun,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pietila:1984:PCC,
  author =       "Lars-Olof Pietil{\"a} and Kjeld Rasmussen",
  title =        "A program for calculation of crystal conformations of
                 flexible molecules using convergence acceleration",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "3",
  pages =        "252--260",
  month =        jun,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Nilar:1984:MAV,
  author =       "S. H. M. Nilar and Serafin Fraga",
  title =        "Molecular associations: {Values} of the expansion
                 parameters for new classes of atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "3",
  pages =        "261--262",
  month =        jun,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cimiraglia:1984:ECR,
  author =       "R. Cimiraglia and M. Persico and J. Tomasi and O. P.
                 Charkin",
  title =        "Electron correlation and relative energetic
                 characteristics of complex hydrides of light elements.
                 {I}. {Beryllohydrides}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "3",
  pages =        "263--271",
  month =        jun,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{vanGunsteren:1984:SNC,
  author =       "W. F. van Gunsteren and H. J. C. Berendsen and F.
                 Colonna and D. Perahia and J. P. Hollenberg and D.
                 Lellouch",
  title =        "On searching neighbors in computer simulations of
                 macromolecular systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "3",
  pages =        "272--279",
  month =        jun,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Carsky:1984:UMS,
  author =       "P. {\v{C}}{\'a}rsky and B. A. {Hess Jr.} and L. J.
                 Schaad",
  title =        "Use of molecular symmetry in two-electron integral
                 transformation: an {MP 2} program compatible with
                 {HONDO 5}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "3",
  pages =        "280--287",
  month =        jun,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050312",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1984:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "3",
  pages =        "fmi",
  month =        jun,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1984:P,
  author =       "Anonymous",
  title =        "Preface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "4",
  pages =        "290--290",
  month =        aug,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Froimowitz:1984:CPA,
  author =       "Mark Froimowitz and P. Salva and G. J. Hite and G.
                 Gianutsos and P. Suzdak and R. Heyman",
  title =        "Conformational properties of $\alpha$- and
                 $\beta$-azabicyclane opiates. {The} effect of
                 conformation on pharmacological activity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "4",
  pages =        "291--298",
  month =        aug,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Meyer:1984:RMM,
  author =       "A. Y. Meyer",
  title =        "Remarks on the molecular mechanical calculations of
                 functionalized hydrocarbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "4",
  pages =        "299--306",
  month =        aug,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ivanov:1984:RAT,
  author =       "Petko M. Ivanov and Eiji {\=O}sawa",
  title =        "Remarks on the analysis of torsional energy surfaces
                 of cycloheptane and cyclooctane by molecular
                 mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "4",
  pages =        "307--313",
  month =        aug,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{vandeGraaf:1984:LMM,
  author =       "B. van de Graaf and J. M. A. Baas",
  title =        "The {Lagrange} multiplier method for manipulating
                 geometries. {Implementation} and applications in
                 molecular mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "4",
  pages =        "314--321",
  month =        aug,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Delgado-Barrio:1984:VPV,
  author =       "G. Delgado-Barrio and P. Villarreal and P. Mareca and
                 J. A. Beswick",
  title =        "Vibrational predissociation of the {van der Waals}
                 complex {Ne\dottedbond{}I$_2$(B$3\Pi$)}. {A}
                 quasiclassical approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "4",
  pages =        "322--325",
  month =        aug,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Norskov-Lauritsen:1984:MMT,
  author =       "Leif N{\o}rskov-Lauritsen and Norman L. Allinger",
  title =        "A molecular mechanics treatment of the anomeric
                 effect",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "4",
  pages =        "326--335",
  month =        aug,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Masut:1984:MMV,
  author =       "Remo A. Masut and Joseph N. Kushick",
  title =        "The molecular mechanics of valinomycin. {I}. {Energy}
                 minimization calculations on the uncomplexed
                 ionophore",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "4",
  pages =        "336--342",
  month =        aug,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Favini:1984:CSO,
  author =       "Giorgio Favini and Giorgio Moro and Roberto Todeschini
                 and Massimo Simonetta",
  title =        "Conformational studies of octalene and its
                 benzo-derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "4",
  pages =        "343--348",
  month =        aug,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Andre:1984:EDR,
  author =       "Jean-Marie Andr{\'e} and Daniel P. Vercauteren and
                 Joseph G. Fripiat",
  title =        "Electron density and related properties in
                 stereoregular polymers and biopolymers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "4",
  pages =        "349--352",
  month =        aug,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Perry:1984:MIT,
  author =       "W. L. Perry",
  title =        "A monotone iterative technique for solution of $p$th
                 order ($p < 0$) reaction--diffusion problems in
                 permeable catalysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "4",
  pages =        "353--357",
  month =        aug,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050412",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dewar:1984:GSM,
  author =       "Michael J. S. Dewar and Eamonn F. Healy and James J.
                 P. Stewart",
  title =        "Ground states of molecules. 67. {MNDO Calculations}
                 for compounds containing iodine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "4",
  pages =        "358--362",
  month =        aug,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050413",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lavery:1984:OME,
  author =       "Richard Lavery and Krystyna Zakrzewska and Alberte
                 Pullman",
  title =        "Optimized monopole expansions for the representation
                 of the electrostatic properties of the nucleic acids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "4",
  pages =        "363--373",
  month =        aug,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050414",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ikuta:1984:IMC,
  author =       "Shigeru Ikuta",
  title =        "Ab initio {MO} calculations on the acidities of water
                 and methanol, and hydrogen bond energies of the
                 conjugate ions with a water molecule",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "4",
  pages =        "374--380",
  month =        aug,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050415",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{DelBene:1984:GBS,
  author =       "Janet E. {Del Bene}",
  title =        "Geometry, basis set, and correlation energy dependence
                 of computed protonation energies of imino bases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "4",
  pages =        "381--386",
  month =        aug,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050416",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Balasubramanian:1984:CGC,
  author =       "K. Balasubramanian",
  title =        "Computer generation of the characteristic polynomials
                 of chemical graphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "4",
  pages =        "387--394",
  month =        aug,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050417",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bock:1984:RAC,
  author =       "Charles W. Bock and Philip George and Mendel
                 Trachtman",
  title =        "Rotation about the {C N} bond in 2-aza-1,3-butadiene
                 and the {N N} bond in 2,3-diaza-1,3 butadiene: a
                 molecular orbital study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "4",
  pages =        "395--410",
  month =        aug,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050418",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1984:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "4",
  pages =        "fmi",
  month =        aug,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:54 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gready:1984:VBO,
  author =       "Jill E. Gready",
  title =        "The value of the $\pi$-bond order--bond length
                 relationship in geometry prediction and chemical
                 bonding interpretation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "5",
  pages =        "411--426",
  month =        oct,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mercau:1984:MVC,
  author =       "N. Mercau and R. Aroca and E. A. Robinson and J. Aron
                 and J. Bunnell and T. A. Ford",
  title =        "Molecular vibrational constants of some simple
                 polyatomic molecules. {Methyl}, silyl, and germyl
                 halides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "5",
  pages =        "427--440",
  month =        oct,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050503",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hall:1984:AMF,
  author =       "David Hall and Nicola Pavitt",
  title =        "An appraisal of molecular force fields for the
                 representation of polypeptides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "5",
  pages =        "441--450",
  month =        oct,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Siam:1984:ISS,
  author =       "K. Siam and V. J. Klimkowski and J. D. Ewbank and
                 Lothar Sch{\"a}fer and C. {Van Alsenoy}",
  title =        "Ab initio studies of structural features not easily
                 amenable to experiment. 38. {Structural} and
                 conformational investigations of propanoic,
                 2-methylpropanoic, and butanoic acid",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "5",
  pages =        "451--456",
  month =        oct,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Leugers:1984:RTV,
  author =       "M. A. Leugers and C. J. Seliskar",
  title =        "A rotation--torsion vibronic band contour program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "5",
  pages =        "457--465",
  month =        oct,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050506",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zielinski:1984:EFF,
  author =       "Theresa Julia Zielinski and Raymond Alcide Poirier",
  title =        "Examination of formamide, formamidic acid, amidine
                 dimers, and the double proton transfer transition
                 states involving these dimers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "5",
  pages =        "466--470",
  month =        oct,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rappe:1984:VQC,
  author =       "A. K. Rapp{\'e}",
  title =        "Vectorization of quantum chemical algorithms:
                 {MC--SCF} procedures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "5",
  pages =        "471--479",
  month =        oct,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dewar:1984:CEE,
  author =       "Michael J. S. Dewar and Marye Anne Fox and Kay A.
                 Campbell and Chia-Chung Chen and James E. Friedheim and
                 Mary K. Holloway and Shi Choon Kim and Phillip B.
                 Liescheski and Ali M. Pakiari and Tze-Pei Tien and Eve
                 G. Zoebisch",
  title =        "Calculation of energies of excited states using
                 {MNDO}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "5",
  pages =        "480--485",
  month =        oct,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050509",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hopfinger:1984:MMF,
  author =       "A. J. Hopfinger and R. A. Pearlstein",
  title =        "Molecular mechanics force-field parameterization
                 procedures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "5",
  pages =        "486--499",
  month =        oct,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050510",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bauschlicher:1984:CTM,
  author =       "Charles W. {Bauschlicher Jr.}",
  title =        "On the calculation of transition moments between
                 states described in different orbital basis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "5",
  pages =        "500--505",
  month =        oct,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050511",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1984:Me,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "5",
  pages =        "fmi",
  month =        oct,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Froimowitz:1984:SBA,
  author =       "Mark Froimowitz and Peter Kollman",
  title =        "A study of the biologically active conformers for
                 prodine opiates and their derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "6",
  pages =        "507--516",
  month =        dec,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050602",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Klimkowski:1984:CCI,
  author =       "V. J. Klimkowski and P. Pulay and J. D. Ewbank and D.
                 C. McKean and Lothar Sch{\"a}fer",
  title =        "Critical comparison of the ab initio and spectroscopic
                 methyl-{C\bond{}H} bond length difference in acetyl
                 compounds, {CH$_3$C(\doublebond{}O)X}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "6",
  pages =        "517--522",
  month =        dec,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050603",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mezei:1984:GSS,
  author =       "Mihaly Mezei and David L. Beveridge",
  title =        "Generic solvent sites in a crystal",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "6",
  pages =        "523--527",
  month =        dec,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050604",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hasanein:1984:GSP,
  author =       "Ahmed A. Hasanein",
  title =        "The ground state potential energy surface of methyl
                 fluoride dimer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "6",
  pages =        "528--534",
  month =        dec,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050605",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Andre:1984:ICE,
  author =       "J. M. Andr{\'e} and D. P. Vercauteren and V. P. Bodart
                 and J. G. Fripiat",
  title =        "Ab initio calculations of the electronic structure of
                 helical polymers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "6",
  pages =        "535--547",
  month =        dec,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050606",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Crippen:1984:CAS,
  author =       "Gordon M. Crippen",
  title =        "Conformational analysis by scaled energy embedding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "6",
  pages =        "548--554",
  month =        dec,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050607",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jug:1984:UTV,
  author =       "Karl Jug",
  title =        "A unified treatment of valence and bond order from
                 density operators",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "6",
  pages =        "555--561",
  month =        dec,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050608",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Abraham:1984:ACC,
  author =       "Raymond J. Abraham and Brian Hudson",
  title =        "Approaches to charge calculations in molecular
                 mechanics. 2 {Resonance} effects in conjugated
                 systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "6",
  pages =        "562--570",
  month =        dec,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050609",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dodziuk:1984:CCA,
  author =       "Helena Dodziuk",
  title =        "Classical conformational analysis of strained organic
                 molecules. {I}. $[l, m, n]$ {Propellanes} with $l, m,
                 n$ equal to $2$, $3$, and $4$",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "6",
  pages =        "571--575",
  month =        dec,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050610",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dagher:1984:DVR,
  author =       "Mounzer Dagher and Hafez Kobeissi",
  title =        "On the diatomic vibration--rotation eigenvalue
                 equation: {Highly} accurate results for high levels",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "6",
  pages =        "576--580",
  month =        dec,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050611",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Raychaudhury:1984:DIS,
  author =       "C. Raychaudhury and S. K. Ray and J. J. Ghosh and A.
                 B. Roy and S. C. Basak",
  title =        "Discrimination of isomeric structures using
                 information theoretic topological indices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "6",
  pages =        "581--588",
  month =        dec,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050612",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Taylor:1984:AME,
  author =       "Peter R. Taylor",
  title =        "Analytical {MCSCF} energy gradients: {Treatment} of
                 symmetry and {CASSCF} applications to propadienone",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "6",
  pages =        "589--597",
  month =        dec,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050613",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Viers:1984:MSR,
  author =       "Jimmy W. Viers and John C. Schug and Michael D.
                 Stovall and Jeffrey I. Seeman",
  title =        "{MNDO} study of reaction pathways for {S$_N$2}
                 reactions. {Menschutkin} reaction potential energy
                 surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "6",
  pages =        "598--605",
  month =        dec,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050614",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lee:1984:MSS,
  author =       "Ikchoon Lee and Eun Sook Han and Jae Young Choi",
  title =        "A {MINDO} \slash 3 study of the {hetero-Diels--Alder}
                 reaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "6",
  pages =        "606--611",
  month =        dec,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050615",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Magnusson:1984:SES,
  author =       "Eric Magnusson",
  title =        "Substituent effects in second-row molecules: {Basis}
                 set performance in calculations of normal valency
                 phosphorus and sulfur compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "6",
  pages =        "612--628",
  month =        dec,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050616",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mekenyan:1984:UDC,
  author =       "Ovanes Mekenyan and Danail Bonchev and Alexandru T.
                 Balaban",
  title =        "Unique description of chemical structures based on
                 hierarchically ordered extended connectivities ({HOC}
                 procedures). {V}. {New} topological indices, ordering
                 of graphs, and recognition of graph similarity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "6",
  pages =        "629--639",
  month =        dec,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050617",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Nguyen:1984:AIF,
  author =       "T. T. Nguyen and P. N. Raychowdhury and D. D.
                 Shillady",
  title =        "Application of an ion-fitted pseudopotential to {HF},
                 {H$_2$O}, {NH$_3$}, {BeO}, and {HCl} in a {Gaussian}
                 lobe basis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "6",
  pages =        "640--649",
  month =        dec,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050618",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1984:Mf,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "5",
  number =       "6",
  pages =        "fmi",
  month =        dec,
  year =         "1984",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540050601",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:55 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

%%% -*-BibTeX-*-

@Article{Meyer:1985:TCM,
  author =       "A. Y. Meyer and F. R. F. Forrest",
  title =        "Towards the convergence of molecular-mechanical force
                 fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "1",
  pages =        "1--4",
  month =        feb,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Singh:1985:ECA,
  author =       "U. Chandra Singh and Peter Kollman",
  title =        "Energy component analysis calculations on neutral atom
                 {\ldots} base interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "1",
  pages =        "5--8",
  month =        feb,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dreux:1985:SPM,
  author =       "J. Dreux and P. Lhoste and M. Moreau and J. Royer",
  title =        "Studies of a proposed mechanism for the reaction
                 between {2H}-pyran-2-ones and organomagnesium
                 compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "1",
  pages =        "9--12",
  month =        feb,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Harding:1985:PAV,
  author =       "Lawrence B. Harding and Walter C. Ermler",
  title =        "Polyatomic, anharmonic, vibrational--rotational
                 analysis. {Application} to accurate ab initio results
                 for formaldehyde",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "1",
  pages =        "13--27",
  month =        feb,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Klopman:1985:SMC,
  author =       "Gilles Klopman and Krishnan Namboodiri and Melvin
                 Schochet",
  title =        "Simple method of computing the partition coefficient",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "1",
  pages =        "28--38",
  month =        feb,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{DelValle:1985:ICI,
  author =       "F. J. Olivares {Del Valle} and S. Tolosa and A. Lopez
                 Pi{\~n}eiro and A. Requena",
  title =        "Ab initio calculations of intermolecular potentials.
                 {The} ground state of the {Ar H$_2$} {van der Waals}
                 molecule",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "1",
  pages =        "39--45",
  month =        feb,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Boggs:1985:ICA,
  author =       "James E. Boggs and Zefu Niu",
  title =        "Ab initio calculation of amine out-of-plane angles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "1",
  pages =        "46--55",
  month =        feb,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lees:1985:PSP,
  author =       "W. Lees and S. Manoli and M. A. Whitehead",
  title =        "The $\alpha$ and $\alpha$ parameters for spin
                 polarized {Hartree--Fock--Slater} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "1",
  pages =        "56--60",
  month =        feb,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schafer:1985:ISS,
  author =       "Lothar Sch{\"a}fer and V. J. Klimkowski and C. {Van
                 Alsenoy} and J. D. Ewbank and J. N. Scarsdale",
  title =        "Ab initio studies of structural features not easily
                 amenable to experiment. 42. {Molecular} geometries and
                 conformational analysis of methylbutanoate",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "1",
  pages =        "61--67",
  month =        feb,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Eatock:1985:ISM,
  author =       "Beverley G. Eatock and William L. Waltz and Paul G.
                 Mezey",
  title =        "Ab initio {SCF MO} calculations on the reactions of
                 hydroxyl radical with imidazole and monoprotonated
                 imidazole",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "1",
  pages =        "68--75",
  month =        feb,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Streitwieser:1985:BRB,
  author =       "A. {Streitwieser Jr.}",
  title =        "Book Review: {{\booktitle{Ab initio molecular orbital
                 calculations for chemists}}, by W. G. Richards and D.
                 L. Cooper, 2nd ed., Clarendon, Oxford, 1983}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "1",
  pages =        "76--76",
  month =        feb,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Carreira:1985:BRB,
  author =       "L. A. Carreira",
  title =        "Book Review: {{\booktitle{Minicomputer in the
                 laboratory}}, by James W. Cooper, Wiley, New York,
                 1983, 381 pp. Price: \$29.00}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "1",
  pages =        "76--77",
  month =        feb,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cramer:1985:BRB,
  author =       "Richard Cramer",
  title =        "Book Review: {{\booktitle{Logic and combinational
                 algorithms for drug design}}, by V. E. Golender and A.
                 B. Rosenblit, John Wiley, New York, 289 pp. \$63.95
                 (1984)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "1",
  pages =        "77--77",
  month =        feb,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060114",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1985:Aa,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "1",
  pages =        "78--78",
  month =        feb,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060115",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1985:Ma,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "1",
  pages =        "fmi",
  month =        feb,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lee:1985:TSG,
  author =       "Ikchoon Lee and Bon-Su Lee and Jae Young Choi",
  title =        "Theoretical study of the gas-phase reaction of
                 hydrogen isocyanate with water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "2",
  pages =        "79--87",
  month =        apr,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ruttink:1985:UPT,
  author =       "P. J. A. Ruttink and M. M. M. {Van Schaik}",
  title =        "On the use of perturbation theory corrections to
                 numerically selected {MRDCI} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "2",
  pages =        "88--92",
  month =        apr,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gowda:1985:PFA,
  author =       "B. Thimme Gowda and B. S. Sherigara and Sidney W.
                 Benson",
  title =        "Potential functions for alkali halide molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "2",
  pages =        "93--107",
  month =        apr,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Natiello:1985:GFQ,
  author =       "Mario A. Natiello and H{\'e}ctor F. Reale and Jorge A.
                 Medrano",
  title =        "A generalized formalism of the quantum theory of
                 valence and bonding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "2",
  pages =        "108--115",
  month =        apr,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ikuta:1985:TSR,
  author =       "Shigeru Ikuta",
  title =        "Theoretical study of the relative stabilities of
                 {H$^+$} ({X})$_2$ and {H$^+$} ({X})$_3$ conformers and
                 their clustering energies: {X CO} and {N$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "2",
  pages =        "116--121",
  month =        apr,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ramaraj:1985:CGM,
  author =       "Ramamani Ramaraj and K. Balasubramanian",
  title =        "Computer generation of matching polynimials of
                 chemical graphs and lattices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "2",
  pages =        "122--141",
  month =        apr,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kirkpatrick:1985:LMO,
  author =       "Carol M. Kirkpatrick and Dennis S. Marynick",
  title =        "Localized molecular orbital studies of transition
                 metal complexes. {II}: {Simple} $\pi$-accepting
                 ligands",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "2",
  pages =        "142--147",
  month =        apr,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Masut:1985:MMV,
  author =       "Remo A. Masut and Joseph N. Kushick",
  title =        "The molecular mechanics of valinomycin. {II}:
                 {Comparative} studies of alkali ion binding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "2",
  pages =        "148--155",
  month =        apr,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1985:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "2",
  pages =        "fmi",
  month =        apr,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ibrahim:1985:AER,
  author =       "Mustafa R. Ibrahim and Paul von Ragu{\'e} Schleyer",
  title =        "Atom equivalents for relating ab initio energies to
                 enthalpies of formation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "3",
  pages =        "157--167",
  month =        jun,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Redfern:1985:EAU,
  author =       "Paul Redfern and Steve Scheiner",
  title =        "Effects of alkylation upon the proton affinities of
                 nitrogen and oxygen bases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "3",
  pages =        "168--172",
  month =        jun,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Abraham:1985:CCM,
  author =       "Raymond J. Abraham and Brian Hudson",
  title =        "Charge calculations in molecular mechanics. {III}:
                 {Amino} acids and peptides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "3",
  pages =        "173--181",
  month =        jun,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Siegbahn:1985:INP,
  author =       "Per E. M. Siegbahn",
  title =        "An investigation of {NO$_3$} as a possible
                 intermediate in the oxidation of nitric oxide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "3",
  pages =        "182--188",
  month =        jun,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Frenking:1985:IIP,
  author =       "Gernot Frenking and Wolfram Koch and Michael Schaale",
  title =        "Ab initio investigation of the potential energy
                 surfaces of {C$_2$H$_2$F$_2$} and {C$_2$H$_2$F$_2^+$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "3",
  pages =        "189--199",
  month =        jun,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ahlrichs:1985:IES,
  author =       "Reinhart Ahlrichs and Hans-Joachim B{\"o}hm and Claus
                 Ehrhardt and Peter Scharf and Heinz Schiffer and Hans
                 Lischka and Michael Schindler",
  title =        "Implementation of an electronic structure program
                 system on the {CYBER 205}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "3",
  pages =        "200--208",
  month =        jun,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gilbert:1985:PRT,
  author =       "Mary M. Gilbert and Jack J. Donn and Martha Peirce and
                 Kenneth R. Sundberg and Klaus Ruedenberg",
  title =        "Pictorial representation of three-dimensional electron
                 distributions through a perspective view of contour
                 diagrams in a set of parallel planes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "3",
  pages =        "209--215",
  month =        jun,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Norskov-Lauritsen:1985:CAP,
  author =       "L. N{\o}rskov-Lauritsen and H. B. B{\"u}rgi",
  title =        "Cluster analysis of periodic distributions;
                 application to conformational analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "3",
  pages =        "216--228",
  month =        jun,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Silver:1985:OMD,
  author =       "G. L. Silver",
  title =        "Operational method of data treatment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "3",
  pages =        "229--236",
  month =        jun,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tatewaki:1985:SPN,
  author =       "Hiroshi Tatewaki",
  title =        "A systematic preparation of new contracted
                 {Gaussian}-type orbitals. {IX} [54\slash 5], [64\slash
                 5], [64\slash 6], [74\slash 6], [74\slash 7] and
                 {MAXI-1--MAXI-5} from {Li} to {Ne}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "3",
  pages =        "237--248",
  month =        jun,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fleischman:1985:STM,
  author =       "Stephen H. Fleischman and Eugen E. Weltin and C.
                 Hackett Bushweller",
  title =        "Stereodynamics of triethylamine: {Molecular} mechanics
                 calculations on the direct rotational racemization of
                 the {C$_3$}-symmetric conformers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "3",
  pages =        "249--255",
  month =        jun,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060312",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kim:1985:MEA,
  author =       "Kwang S. Kim",
  title =        "Microscopic effect of an applied voltage on the
                 solvated gramicidin a transmembrane channel in the
                 presence of {Na$^+$} and {K$^+$} cations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "3",
  pages =        "256--263",
  month =        jun,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060313",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1985:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "3",
  pages =        "fmi",
  month =        jun,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:56 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zakrzewska:1985:OME,
  author =       "Krystyna Zakrzewska and Alberte Pullman",
  title =        "Optimized monopole expansions for the representation
                 of the electrostatic properties of polypeptides and
                 proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "4",
  pages =        "265--273",
  month =        aug,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lien:1985:TSS,
  author =       "M. H. Lien and A. C. Hopkinson",
  title =        "A theoretical study of $\alpha$-substituted
                 cyclopropyl and isopropyl radicals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "4",
  pages =        "274--281",
  month =        aug,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Chang:1985:ORR,
  author =       "T. C. Chang and Chien Hua Pao and Chen-Shiung Hsue",
  title =        "Orbital relaxation in the {Rydberg} series of the {He}
                 atom",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "4",
  pages =        "282--286",
  month =        aug,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Krauss:1985:REP,
  author =       "M. Krauss and W. J. Stevens and Harold Basch",
  title =        "Relativistic effective potential {SCF} calculations of
                 {AgH} and {AuH}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "4",
  pages =        "287--295",
  month =        aug,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{DelBene:1985:BSC,
  author =       "Janet E. {Del Bene}",
  title =        "Basis set and correlation effects on computed proton
                 affinities of some oxygen and nitrogen bases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "4",
  pages =        "296--301",
  month =        aug,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Graimann:1985:MMC,
  author =       "Christof Graimann and Helmut H{\"o}nig and Klaus
                 Hummel and Franz Stelzer",
  title =        "Molecular mechanics calculations on cyclopentenyl
                 compounds, products obtained by olefin metathesis of
                 norbornadiene derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "4",
  pages =        "302--311",
  month =        aug,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mach:1985:CBB,
  author =       "P. Mach and O. Kysel",
  title =        "Comparison between 6-31 + bond functions and 6-31 {G*}
                 basis sets in {UMP} calculations of dissociation
                 energies of the first row element compounds. {I}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "4",
  pages =        "312--315",
  month =        aug,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Balaban:1985:CPF,
  author =       "Alexandru T. Balaban and Petru Filip and Teodor-Silviu
                 Balaban",
  title =        "Computer program for finding all possible cycles in
                 graphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "4",
  pages =        "316--329",
  month =        aug,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  note =         "See erratum \cite{Anonymous:1986:EJC}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1985:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "4",
  pages =        "fmi",
  month =        aug,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Allinger:1985:EEA,
  author =       "Norman L. Allinger and Lothar Sch{\"a}fer and K. Siam
                 and V. J. Klimkowski and C. {Van Alsenoy}",
  title =        "The effect of electronegative atoms on the structures
                 of hydrocarbons. ab initio calculations on molecules
                 containing fluorine or (carbonyl) oxygen",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "5",
  pages =        "331--342",
  month =        oct,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Francois:1985:GEM,
  author =       "J. P. Fran{\c{c}}ois and R. Voets and L. C. {Van
                 Poucke}",
  title =        "General expressions for monocenter repulsion integrals
                 in a basis of real atomic orbitals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "5",
  pages =        "343--349",
  month =        oct,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060503",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ghose:1985:GFB,
  author =       "Arup K. Ghose and Gordon M. Crippen",
  title =        "Geometrically feasible binding modes of a flexible
                 ligand molecule at the receptor site",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "5",
  pages =        "350--359",
  month =        oct,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dagher:1985:HAV,
  author =       "Mounzer Dagher and Hafez Kobeissi",
  title =        "Highly accurate vibration--rotation {Franck--Condon}
                 factors for high levels",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "5",
  pages =        "360--367",
  month =        oct,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hafelinger:1985:ISO,
  author =       "G{\"u}nter H{\"a}felinger and Claus Regelmann",
  title =        "Ab initio {STO-3G} optimization of planar,
                 perpendicular, and twisted molecular structures of
                 biphenyl",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "5",
  pages =        "368--376",
  month =        oct,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060506",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gready:1985:TSP,
  author =       "Jill E. Gready",
  title =        "Theoretical studies on pteridines. 2. {Geometries},
                 tautomer, ionization and reduction energies of
                 substrates and inhibitors of dihydrofolate reductase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "5",
  pages =        "377--400",
  month =        oct,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ermer:1985:CPP,
  author =       "Otto Ermer and Petko M. Ivanov and Eiji Osawa",
  title =        "Conformational properties of permethylcyclohexane as
                 compared to cyclohexane: a force field study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "5",
  pages =        "401--428",
  month =        oct,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Carsky:1985:EUP,
  author =       "P. {\v{C}}{\'a}rsky and J. Fabian and B. A. {Hess Jr.}
                 and L. J. Schaad",
  title =        "An efficient {UMP2} program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "5",
  pages =        "429--431",
  month =        oct,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060509",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pattabiraman:1985:CGR,
  author =       "N. Pattabiraman and M. Levitt and T. E. Ferrin and R.
                 Langridge",
  title =        "Computer graphics in real-time docking with energy
                 calculation and minimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "5",
  pages =        "432--436",
  month =        oct,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060510",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gilliom:1985:MTS,
  author =       "Richard D. Gilliom and Jean-Paul Beck and William P.
                 Purcell",
  title =        "An {MNDO} treatment of sigma values",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "5",
  pages =        "437--440",
  month =        oct,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060511",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sanchez-Marin:1985:SMS,
  author =       "J. S{\'a}nchez-Mar{\'\i}n and E. Ort{\'\i} and F.
                 Tom{\'a}s",
  title =        "Study of a medium-size biological molecular
                 association by means of a pair potential semiempirical
                 approach: $\beta$-carboline--lumiflavin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "5",
  pages =        "441--446",
  month =        oct,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060512",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Balasubramanian:1985:CGK,
  author =       "K. Balasubramanian and R. Ramaraj",
  title =        "Computer generation of king and color polynomials of
                 graphs and lattices and their applications to
                 statistical mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "5",
  pages =        "447--454",
  month =        oct,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060513",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schoenenberger:1985:CAL,
  author =       "Christian Schoenenberger and Wendell Forst",
  title =        "Computational aspects of {Laplace} transform inversion
                 of thermal unimolecular rate constant",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "5",
  pages =        "455--461",
  month =        oct,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060514",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fantucci:1985:UMV,
  author =       "P. Fantucci and V. Bona{\v{c}}iC{\'c}-Kouteck{\'y} and
                 J. Kouteck{\'y}",
  title =        "Usefulness of modified virtual orbitals in
                 multireference {CI} procedure illustrated by
                 calculations on lithium clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "5",
  pages =        "462--468",
  month =        oct,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060515",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sax:1985:PCS,
  author =       "Alexander F. Sax",
  title =        "Pseudopotential calculations on {Si$_2$H$_6$} and
                 {Si$_2$H$_4$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "5",
  pages =        "469--477",
  month =        oct,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060516",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Liljefors:1985:NTF,
  author =       "Tommy Liljefors and Norman L. Allinger",
  title =        "A note on torsional force constants in molecular
                 mechanics for a methyl group attached to a conjugated
                 system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "5",
  pages =        "478--480",
  month =        oct,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060517",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gersten:1985:SEI,
  author =       "Joel I. Gersten and Anne Marie Sapse",
  title =        "Solvent-effect investigations through the use of an
                 extended {Born} equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "5",
  pages =        "481--485",
  month =        oct,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060518",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lee:1985:TSH,
  author =       "Bon-Su Lee and Ikchoon Lee and Chang Hyun Song and Jae
                 Young Choi",
  title =        "Theoretical studies on the hydrogen atom transfer
                 reaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "5",
  pages =        "486--491",
  month =        oct,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060519",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Klopman:1985:CSA,
  author =       "Gilles Klopman and Alexander N. Kalos",
  title =        "Causality in structure--activity studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "5",
  pages =        "492--506",
  month =        oct,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060520",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1985:Me,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "5",
  pages =        "fmi",
  month =        oct,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jug:1985:CSR,
  author =       "Karl Jug and Sabine Buss",
  title =        "Comparative studies on the reactivity of molecules by
                 atomic valences",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "507--513",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060602",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Morin:1985:CRD,
  author =       "Fran{\c{c}}ois Morin",
  title =        "Computation of reequilibration data in solids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "514--519",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060603",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Andzelm:1985:CBS,
  author =       "J. Andzelm and E. Radzio and D. R. Salahub",
  title =        "Compact basis sets for {LCAO-LSD} calculations. {Part
                 I}: {Method} and bases for {Sc} to {Zn}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "520--532",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060604",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Radzio:1985:CBS,
  author =       "E. Radzio and J. Andzelm and D. R. Salahub",
  title =        "Compact basis sets for {LCAO-LSD} calculations. {Part
                 II}: {Tests} for {Cr$_2$} and {Ni$_4$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "533--537",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060605",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Balaban:1985:UDCa,
  author =       "Alexandru T. Balaban and Ovanes Mekenyan and Danail
                 Bonchev",
  title =        "Unique description of chemical structures based on
                 hierarchically ordered extended connectivities ({HOC}
                 procedures). {I}. {Algorithms} for finding graph orbits
                 and canonical numbering of atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "538--551",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060606",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mekenyan:1985:UDC,
  author =       "Ovanes Mekenyan and Danail Bonchev and Alexandru T.
                 Balaban",
  title =        "Unique description of chemical structures on
                 hierarchically ordered extended connectivities ({HOC}
                 procedures). {II}. {Mathematical} proofs for the {HOC}
                 algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "552--561",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060607",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Balaban:1985:UDCb,
  author =       "Alexandru T. Balaban and Ovanes Mekenyan and Danail
                 Bonchev",
  title =        "Unique description of chemical structures based on
                 hierarchically ordered extended connectivities ({HOC}
                 procedures). {III}. {Topological}, chemical, and
                 stereochemical coding of molecular structure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "562--569",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060608",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Klimkowski:1985:MSI,
  author =       "V. J. Klimkowski and J. P. Manning and Lothar
                 Sch{\"a}fer",
  title =        "Molecular structures and intramolecular interactions
                 in dimethyl cyclohexane isomers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "570--580",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060609",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Topiol:1985:CSM,
  author =       "S. Topiol and G. Mercier and R. Osman and H.
                 Weinstein",
  title =        "Computational schemes for modeling proton transfer in
                 biological systems: {Calculations} on the hydrogen
                 bonded complex {[CH$_3$OH $\cdot$ H $\cdot$
                 NH$_3$]$^+$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "581--586",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060610",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ralev:1985:UDC,
  author =       "Nikolai Ralev and Stoyan Karabunarliev and Ovanes
                 Mekenyan and Danail Bonchev and Alexandru T. Balaban",
  title =        "Unique description of chemical structures based on
                 hierarchically ordered extended connectivities ({HOC}
                 procedures). {VIII}. {General} principles for computer
                 implementation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "587--591",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060611",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bock:1985:EIP,
  author =       "Charles W. Bock and Mendel Trachtman and Philip
                 George",
  title =        "The effect of including polarization functions on the
                 geometrical parameters calculated for benzene,
                 fluorobenzene and cyanobenzene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "592--597",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060612",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Canfield:1985:DWM,
  author =       "E. R. Canfield and R. W. Robinson and D. H. Rouvray",
  title =        "Determination of the {Wiener} molecular branching
                 index for the general tree",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "598--609",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060613",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Allouche:1985:IIS,
  author =       "A. Allouche and G. Pouzard",
  title =        "{Ishtar}: an interactive system for quantitative
                 investigation on dipolar and quadrupolar spin-lattice
                 relaxation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "610--613",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060614",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Krogh-Jespersen:1985:TDA,
  author =       "Mary-Beth Krogh-Jespersen",
  title =        "Theoretically derived absorption and {MCD} spectral
                 data for the cellular species produced in the
                 hydrolysis of {cis-diamminedichloroplatinum(II)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "614--624",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060615",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Crowder:1985:CAS,
  author =       "G. A. Crowder and Lorelei Lynch",
  title =        "Conformational analysis of some dimethylheptanes with
                 the aid of normal coordinate calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "625--633",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060616",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Nguyen:1985:PMD,
  author =       "H. L. Nguyen and H. Khanmohammadbaigi and E.
                 Clementi",
  title =        "A parallel molecular dynamics strategy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "634--646",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060617",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Diz:1985:TST,
  author =       "A. C. Diz and R. H. Contreras and M. A. Natiello and
                 H. O. Gavarini",
  title =        "The through-space transmission of {$^{31}$P--$^{31}$P}
                 coupling constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "647--651",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060618",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Throckmorton:1985:SET,
  author =       "Linda Throckmorton and Dennis S. Marynick",
  title =        "Systematic errors in the total energy of molecular
                 wave functions calculated within the {PRDDO}
                 approximations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "652--655",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060619",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Balasubramanian:1985:CPO,
  author =       "K. Balasubramanian",
  title =        "Characteristic polynomials of organic polymers and
                 periodic structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "656--661",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060620",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lipkowitz:1985:SFB,
  author =       "Kenny B. Lipkowitz and Christopher Uhegbu and Adel M.
                 Naylor and Robert Vance",
  title =        "Structural features of benzylic carbanions. {A}
                 theoretical study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "662--673",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060621",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1985:Ab,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "674--674",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060622",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1985:Mf,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "6",
  number =       "6",
  pages =        "fmi",
  month =        dec,
  year =         "1985",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540060601",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:57 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

%%% -*-BibTeX-*-

@Article{Ritchie:1986:EVA,
  author =       "James P. Ritchie",
  title =        "The effects of vinylic and allylic fluorine
                 substitution in iso-butylene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "1",
  pages =        "1--12",
  month =        feb,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Sanyal:1986:IESa,
  author =       "Nitish K. Sanyal and Rajendra Prasad Ojha and M.
                 Roychoudhury",
  title =        "Interaction energy studies of pyrrolopyrimidine
                 nucleoside antibiotics-toyocamycin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "1",
  pages =        "13--19",
  month =        feb,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Sanyal:1986:IESb,
  author =       "Nitish K. Sanyal and Rajendra Prasad Ojha and M.
                 Roychoudhury",
  title =        "Interaction energy studies of pyrrolopyrimidine
                 nucleoside antibiotics: {Tubercidin}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "1",
  pages =        "20--29",
  month =        feb,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Sanyal:1986:IESc,
  author =       "Nitish K. Sanyal and Rajendra Prasad Ojha and M.
                 Roychoudhury and S. N. Tiwari",
  title =        "Interaction energy studies of pyrrolopyrimidine
                 nucleoside antibiotics: {Sangivamycin}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "1",
  pages =        "30--34",
  month =        feb,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Randic:1986:SPC,
  author =       "Milan Randi{\'c} and David O. Oakland and Douglas J.
                 Klein",
  title =        "Symmetry properties of chemical graphs. {IX}. {The}
                 valence tautomerism in the {P$_7^{3-}$} skeleton",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "1",
  pages =        "35--54",
  month =        feb,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Sordo:1986:MAV,
  author =       "J. A. Sordo and S. Fraga",
  title =        "Molecular associations: {Values} of the expansion
                 parameters for new classes of atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "1",
  pages =        "55--57",
  month =        feb,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Teleman:1986:VGP,
  author =       "Olle Teleman and Bo J{\"o}nsson",
  title =        "Vectorizing a general purpose molecular dynamics
                 simulation program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "1",
  pages =        "58--66",
  month =        feb,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Kikuchi:1986:SGA,
  author =       "Takeshi Kikuchi and George N{\'e}methy and Harold A.
                 Scheraga",
  title =        "Spatial geometric arrangements of
                 disulfide-crosslinked loops in proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "1",
  pages =        "67--88",
  month =        feb,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Anonymous:1986:SCM,
  author =       "Anonymous",
  title =        "{Symposium on Computational and Mathematical
                 Chemistry. Satellite Symposium of the Canadian
                 Institute of Chemistry Conference Saskatoon, Canada,
                 June 1--4, 1986}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "1",
  pages =        "89--89",
  month =        feb,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Anonymous:1986:Ma,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "1",
  pages =        "fmi",
  month =        feb,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Halim:1986:MMC,
  author =       "Herman Halim and Nikolaus Heinrich and Wolfram Koch
                 and Jochen Schmidt and Gernot Frenking",
  title =        "{MINDO/3} and {MNDO} calculations of closed- and
                 open-shell cations containing {C}, {H}, {N}, and {O}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "2",
  pages =        "93--104",
  month =        apr,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Ragazzi:1986:FFS,
  author =       "Massimo Ragazzi and Dino R. Ferro and Augusto
                 Provasoli",
  title =        "A force-field study of the conformational
                 characteristics of the iduronate ring",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "2",
  pages =        "105--112",
  month =        apr,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Karfunkel:1986:FAI,
  author =       "H. R. Karfunkel",
  title =        "A fast algorithm for the interactive docking maneuver
                 with flexible macromolecules and probes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "2",
  pages =        "113--128",
  month =        apr,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Bersohn:1986:MMD,
  author =       "Malcolm Bersohn and Shizuo Fujiwara and Yuzuru
                 Fujiwara",
  title =        "A method for the machine detection of near equivalence
                 of major substructures in a molecule",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "2",
  pages =        "129--139",
  month =        apr,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Dewar:1986:ISM,
  author =       "Michael J. S. Dewar and Charles H. Reynolds",
  title =        "An improved set of {MNDO} parameters for sulfur",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "2",
  pages =        "140--143",
  month =        apr,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Meyer:1986:MMM,
  author =       "A. Y. Meyer",
  title =        "Molecular mechanics and molecular shape. {III}.
                 {Surface} area and cross-sectional areas of organic
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "2",
  pages =        "144--152",
  month =        apr,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Bock:1986:EIP,
  author =       "Charles W. Bock and Mendel Trachtman and Philip
                 George",
  title =        "The effect of including polarization functions on the
                 geometrical parameters calculated for pyridine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "2",
  pages =        "153--157",
  month =        apr,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Xie:1986:CFC,
  author =       "Yaoming Xie and James E. Boggs",
  title =        "The computed force constants and vibrational spectra
                 of toluene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "2",
  pages =        "158--164",
  month =        apr,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Bruccoleri:1986:SCM,
  author =       "Robert E. Bruccoleri and Martin Karplus",
  title =        "Spatially constrained minimization of macromolecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "2",
  pages =        "165--175",
  month =        apr,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Jerman-Blazic:1986:CSM,
  author =       "B. Jerman-Bla{\.z}i{\v{c}} and I. Fabi{\v{c}} and M.
                 Randi{\'c}",
  title =        "Comparison of sequences as a method for evaluation of
                 the molecular similarity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "2",
  pages =        "176--188",
  month =        apr,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Yoon:1986:CST,
  author =       "Chang No Yoon and Mu Shik Jhon",
  title =        "Conformational study of the trinucleotide
                 {CpGpCp}-pentapeptide {Gly$_5$} complex: the important
                 role of bridging water in the complex formation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "2",
  pages =        "189--200",
  month =        apr,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Rico:1986:MMT,
  author =       "J. Fern{\'a}ndez Rico and M. Paniagua and J. M.
                 Garc{\'\i}a {De La Vega} and J. I. Fern{\'a}ndez-alonso
                 and P. Fantucci",
  title =        "A minimal multiconfigurational technique",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "2",
  pages =        "201--207",
  month =        apr,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Delgado-barrio:1986:MEA,
  author =       "G. Delgado-barrio and A. M. Cortina and A. Varad{\'e}
                 and P. Mareca and P. Villarreal and S.
                 Miret-art{\'e}s",
  title =        "Matrix elements for anharmonic potentials:
                 {Application} to {I$_2$} {Morse} oscillator",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "2",
  pages =        "208--212",
  month =        apr,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070214",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Kraus:1986:VCT,
  author =       "Wayne A. Kraus and Albert F. Wagner",
  title =        "Vectorization of a classical trajectory code on a
                 {Floating Point Systems, Inc. Model 164} attached
                 processor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "2",
  pages =        "219--229",
  month =        apr,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070215",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Weiner:1986:AAF,
  author =       "Scott J. Weiner and Peter A. Kollman and Dzung T.
                 Nguyen and David A. Case",
  title =        "An all atom force field for simulations of proteins
                 and nucleic acids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "2",
  pages =        "230--252",
  month =        apr,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070216",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Anonymous:1986:EJC,
  author =       "Anonymous",
  title =        "Erratum: {Journal of Computational Chemistry, Volume
                 6, Number 4,pp. 316--329. ``Computer Program for
                 Finding all Possible Cycles in Graphs'' by A. T.
                 Balaban, P. Filip and T.-S. Balaban}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "2",
  pages =        "253--253",
  month =        apr,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070217",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  note =         "See \cite{Balaban:1985:CPF}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
  remark =       "Reports incorrect placement of bond in graph number
                 14.",
}

@Article{Anonymous:1986:PAI,
  author =       "Anonymous",
  title =        "Preliminary announcement: {6th International Congress
                 on Quantum Chemistry}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "2",
  pages =        "254--254",
  month =        apr,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070218",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Anonymous:1986:WCT,
  author =       "Anonymous",
  title =        "{World Congress of Theoretical Organic Chemists}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "2",
  pages =        "255--255",
  month =        apr,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070219",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Anonymous:1986:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "2",
  pages =        "fmi",
  month =        apr,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:58 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Anonymous:1986:D,
  author =       "Anonymous",
  title =        "Dedication",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "3",
  pages =        "257--258",
  month =        jun,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{DelBene:1986:BSC,
  author =       "Janet E. {Del Bene}",
  title =        "Basis set and correlation effects on computed lithium
                 ion affinities of some oxygen and nitrogen bases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "3",
  pages =        "259--264",
  month =        jun,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Raghavachari:1986:GPN,
  author =       "Krishnan Raghavachari and W. D. {Reents Jr.} and R. C.
                 Haddon",
  title =        "Gas-phase nitrosation of benzene: {Theoretical}
                 investigations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "3",
  pages =        "265--273",
  month =        jun,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Cremer:1986:USM,
  author =       "Dieter Cremer and J{\"u}Rgen Gauss",
  title =        "An unconventional {SCF} method for calculations on
                 large molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "3",
  pages =        "274--282",
  month =        jun,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Buckingham:1986:RIC,
  author =       "A. D. Buckingham and N. C. Handy and J. E. Rice and K.
                 Somasundram and C. Dijkgraaf",
  title =        "Reactions involving {CO$_2$}, {H$_2$O}, and {NH$_3$}:
                 the formation of (i) carbamic acid, (ii) urea, and
                 (iii) carbonic acid",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "3",
  pages =        "283--293",
  month =        jun,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Curtiss:1986:TSH,
  author =       "Larry A. Curtiss and Carlos A. Melendres and Alan E.
                 Reed and Frank Weinhold",
  title =        "Theoretical studies of {O$_2^-$:(H$_2$O)$_n$}
                 clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "3",
  pages =        "294--305",
  month =        jun,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Boatz:1986:ISH,
  author =       "Jerry A. Boatz and Mark S. Gordon",
  title =        "Ab initio studies of {H$_2$PXYH} molecules {(X, Y = O,
                 S)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "3",
  pages =        "306--320",
  month =        jun,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Defrees:1986:IDP,
  author =       "D. J. Defrees and A. D. McLean",
  title =        "Ab initio determination of the proton affinities of
                 small neutral and anionic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "3",
  pages =        "321--333",
  month =        jun,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Kaufmann:1986:RII,
  author =       "Elmar Kaufmann and Bruce Tidor and Paul von Ragu{\'e}
                 Schleyer",
  title =        "The remarkably invariant interaction energies of
                 lithium first-row compounds with water and with
                 ammonia",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "3",
  pages =        "334--344",
  month =        jun,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Ravishanker:1986:CSF,
  author =       "G. Ravishanker and M. Mezei and D. L. Beveridge",
  title =        "Conformational stability and flexibility of the ala
                 dipeptide in free space and water: {Monte Carlo}
                 computer simulation studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "3",
  pages =        "345--348",
  month =        jun,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Baker:1986:EME,
  author =       "Jon Baker and Ross H. Nobes and Leo Radom",
  title =        "The evaluation of molecular electron affinities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "3",
  pages =        "349--358",
  month =        jun,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070312",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Dobbs:1986:MOT,
  author =       "K. D. Dobbs and W. J. Hehre",
  title =        "Molecular orbital theory of the properties of
                 inorganic and organometallic compounds 4. {Extended}
                 basis sets for third- and fourth-row, main-group
                 elements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "3",
  pages =        "359--378",
  month =        jun,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070313",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Wiberg:1986:BRB,
  author =       "Kenneth B. Wiberg",
  title =        "Book Review: {{\booktitle{Ab Initio Molecular Orbital
                 Theory}}, by W. J. Hehre, L. Radom, P. v. R. Schleyer,
                 and J. A. Pople, John Wiley, New York, 548pp. Price:
                 \$79.95 (1986)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "3",
  pages =        "379--379",
  month =        jun,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070314",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Lipkowitz:1986:BRB,
  author =       "Kenny Lipkowitz",
  title =        "Book Review: {{\booktitle{A handbook of computational
                 chemistry: A practical guide to chemical structure and
                 energy calculations}}, by Tim Clark, John Wiley, New
                 York, 332 pp. Price: \$35.00 (1985)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "3",
  pages =        "379--380",
  month =        jun,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070315",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Schleyer:1986:BRA,
  author =       "Paul von Ragu{\'e} Schleyer",
  title =        "Book Review: Archives, bibliographies, and data bases:
                 How to search the ab initio quantum chemistry
                 literature",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "3",
  pages =        "380--383",
  month =        jun,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070316",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Anonymous:1986:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "3",
  pages =        "fmi",
  month =        jun,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Baker:1986:ALT,
  author =       "Jon Baker",
  title =        "An algorithm for the location of transition states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "4",
  pages =        "385--395",
  month =        aug,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Faegri:1986:EOG,
  author =       "Knut {Faegri Jr.} and Jan Almlof",
  title =        "Energy-optimized {GTO} basis sets for {LCAO
                 Calculations}. {A Gradient Approach}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "4",
  pages =        "396--405",
  month =        aug,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Frenking:1986:TIF,
  author =       "Gernot Frenking and Wolfram Koch and Helmut Schwarz",
  title =        "Theoretical Investigations on Fluorine-Substituted
                 Ethylene Dications {C$_2$H$_n$F$_{4 - n}^{2+}$ ($n =
                 0$--$4$)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "4",
  pages =        "406--416",
  month =        aug,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Viruela-Martin:1986:MSR,
  author =       "P. M. Viruela-Mart{\'\i}n and I. Nebot-Gil and F.
                 Tom{\'a}s and R. Viruela-Mart{\'\i}n",
  title =        "{MINDO/3} Study of the Rearrangement of
                 1-Methylcyclohexyl Cation to 1,2-Dimethylcyclopentyl
                 Cation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "4",
  pages =        "417--427",
  month =        aug,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Farras:1986:SEL,
  author =       "Jaume Farr{\'a}s and Santiago Olivella and Albert
                 Sol{\'e} and Jaume Vilarrasa",
  title =        "Substituent Effects on the Low-Lying Singlet and
                 Triplet States of Methylene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "4",
  pages =        "428--442",
  month =        aug,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Klein:1986:TMM,
  author =       "D. J. Klein and G. E. Hite and T. G. Schmalz",
  title =        "Transfer-Matrix Method for Subgraph Enumeration:
                 Applications to Polypyrene Fusenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "4",
  pages =        "443--456",
  month =        aug,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Ganti:1986:TPM,
  author =       "Girija Ganti and J. Andrew McCammon",
  title =        "Transport Properties of Macromolecules by {Brownian}
                 Dynamics Simulation: Vectorization of {Brownian}
                 Dynamics on the {Cyber-205}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "4",
  pages =        "457--463",
  month =        aug,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Poirier:1986:SCS,
  author =       "Raymond A. Poirier and Dariush Majlessi and Theresa J.
                 Zielinski",
  title =        "An {SCF} and {CI} study of the 1,3 shift in the
                 {HX\bond{}CH\doublebond{}Y $\rightleftharpoons$
                 X\doublebond{}CH\bond{}YH} isoelectronic series: {X, Y
                 = CH$_2$, NH, and O}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "4",
  pages =        "464--475",
  month =        aug,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Dillen:1986:UCM,
  author =       "Jan L. M. Dillen",
  title =        "On the Use of Constraints in Molecular Mechanics.
                 {Rigid} Group Refinement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "4",
  pages =        "476--481",
  month =        aug,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Iratcabal:1986:CDD,
  author =       "P. Irat{\c{c}}abal and D. Liotard",
  title =        "Conformational Dynamics of
                 9,9-Dimethyl-1,5-Dihetero-Spiro [5.5] Undecanes by
                 Molecular Mechanics Calculations: a Three-Dimensional
                 Topological Approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "4",
  pages =        "482--493",
  month =        aug,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Kozmutza:1986:EMU,
  author =       "C. Kozmutza and Zs. Ozor{\'o}czy",
  title =        "An Efficient Method for using Molecular Symmetry. {In}
                 Advance Selection of Zero Integrals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "4",
  pages =        "494--499",
  month =        aug,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070412",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Bair:1986:OGV,
  author =       "Raymond A. Bair",
  title =        "Optimization of the {Generalized Valence Bond Method}
                 for Vector Processors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "4",
  pages =        "500--512",
  month =        aug,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070413",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Froimowitz:1986:CPP,
  author =       "Mark Froimowitz",
  title =        "Conformational {Properties} of 3-{Phenylpiperidine}
                 and 3-{Phenylpyrrolidine Opioid Analgesics}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "4",
  pages =        "513--522",
  month =        aug,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070414",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Dosen-Micovic:1986:ACQ,
  author =       "Ljiljana Do{\v{s}}en-Mi{\'c}ovi{\'c}",
  title =        "Atomic Charges in the Quadrupole Solvation Energy
                 Calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "4",
  pages =        "523--527",
  month =        aug,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070415",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Profeta:1986:CRP,
  author =       "Salvatore {Profeta Jr.} and Rayomand J. Unwalla and
                 Binh T. Nguyen and Frank K. Cartledge",
  title =        "A Comparison of the Rotational Potential Functions in
                 Butane, Propylsilane, Ethylmethylsilane, and
                 1,2-Disilylethane: Ab Initio and {MM2} Results",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "4",
  pages =        "528--538",
  month =        aug,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070416",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Yeh:1986:SRC,
  author =       "You-Hsing Yeh and William H. Fink",
  title =        "A Strategy for the Regional Characterization of
                 Potential Energy Surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "4",
  pages =        "539--546",
  month =        aug,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070417",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Knop:1986:EFP,
  author =       "J. V. Knop and W. R. M{\"u}ller and K. Szymanski and
                 N. Trinajsti{\'c}",
  title =        "On the Enumeration of $2$-Factors of Polyhexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "4",
  pages =        "547--564",
  month =        aug,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070418",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Ghose:1986:APP,
  author =       "Arup K. Ghose and Gordon M. Crippen",
  title =        "Atomic Physicochemical Parameters for
                 Three-Dimensional Structure-Directed Quantitative
                 Structure-Activity Relationships {I}. {Partition}
                 Coefficients as a Measure of Hydrophobicity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "4",
  pages =        "565--577",
  month =        aug,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070419",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Saunders:1986:NMM,
  author =       "Martin Saunders and Ronald M. Jarret",
  title =        "A New Method for Molecular Mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "4",
  pages =        "578--588",
  month =        aug,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070420",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Anonymous:1986:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "4",
  pages =        "fmi",
  month =        aug,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:53:59 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Nilsson:1986:EEF,
  author =       "Lennart Nilsson and Martin Karplus",
  title =        "Empirical energy functions for energy minimization and
                 dynamics of nucleic acids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "5",
  pages =        "591--616",
  month =        oct,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{DeOliveiraNeto:1986:RLPa,
  author =       "Mar{\c{c}}al {De Oliveira Neto}",
  title =        "Rapid Location of the Preferred Interaction Sites
                 between Small Polar Molecules and Macromolecules. {I}.
                 {Binding} of Water to the Component Units of Nucleic
                 Acids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "5",
  pages =        "617--628",
  month =        oct,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070503",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{DeOliveiraNeto:1986:RLPb,
  author =       "Mar{\c{c}}al {De Oliveira Neto}",
  title =        "Rapid Location of the Preferred Interaction Sites
                 between Small Polar Molecules and Macromolecules. {II}.
                 {Binding} of Water to a Model Segment of {B-DNA}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "5",
  pages =        "629--639",
  month =        oct,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Cvetkovic:1986:CSG,
  author =       "Drago{\v{s}} Cvetkovi{\'c} and Ivan Gutman",
  title =        "The Computer System {{\sc GRAPH}}: a Useful Tool in
                 Chemical Graph Theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "5",
  pages =        "640--644",
  month =        oct,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Sonnenschein:1986:TRM,
  author =       "Roland Sonnenschein and Aatto Laaksonen and Enrico
                 Clementi",
  title =        "The Treatment of Rotational Motion in Molecular
                 Dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "5",
  pages =        "645--647",
  month =        oct,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070506",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Ehrenson:1986:OMC,
  author =       "S. Ehrenson",
  title =        "Offcenter Molecular Charge Distribution Corrections to
                 {Born} Equation Electrostatic Solvation Energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "5",
  pages =        "648--656",
  month =        oct,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Tinker:1986:CSM,
  author =       "John F. Tinker and Herbert Gelernter",
  title =        "Computer Simulation of Metabolic Transformation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "5",
  pages =        "657--665",
  month =        oct,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Schleyer:1986:RSL,
  author =       "Paul von Ragu{\'e} Schleyer and Andrzej Sawaryn and
                 Alan E. Reed and Pavel Hobza",
  title =        "The Remarkable Structure of Lithium Cyanide\slash
                 Isocyanide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "5",
  pages =        "666--672",
  month =        oct,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070509",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Ott:1986:OSR,
  author =       "Jane J. Ott and Benjamin M. Gimarc",
  title =        "Optimized Structures and Relative Stabilities of the
                 Carboranes from Ab Initio Calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "5",
  pages =        "673--692",
  month =        oct,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070510",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Sokalski:1986:NAA,
  author =       "W. A. Sokalski and A. H. Lowrey and S. Roszak and V.
                 Lewchenko and J. Blaisdell and P. C. Hariharan and
                 Joyce J. Kaufman",
  title =        "Nonempirical Atom-Atom Potentials for Main Components
                 of Intermolecular Interaction Energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "5",
  pages =        "693--700",
  month =        oct,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070511",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Anonymous:1986:Me,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "5",
  pages =        "fmi",
  month =        oct,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Vedani:1986:EPF,
  author =       "Angelo Vedani and Max Dobler and Jack D. Dunitz",
  title =        "An empirical potential function for metal centers:
                 {Application} to molecular mechanics calculations on
                 metalloproteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "6",
  pages =        "701--710",
  month =        dec,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070602",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Viswanadhan:1986:CAS,
  author =       "V. N. Viswanadhan and Wayne L. Mattice",
  title =        "Conformational analysis of the sixteen {C(4)--C(6)}
                 and {C(4)--C(8)} linked dimers of (+)-catechin and
                 (-)-epicatechin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "6",
  pages =        "711--717",
  month =        dec,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070603",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Singh:1986:CIQ,
  author =       "U. Chandra Singh and Peter A. Kollman",
  title =        "A combined ab initio quantum mechanical and molecular
                 mechanical method for carrying out simulations on
                 complex molecular systems: {Applications} to the
                 {CH$_3$Cl + Cl$^-$} exchange reaction and gas phase
                 protonation of polyethers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "6",
  pages =        "718--730",
  month =        dec,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070604",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Bhanuprakash:1986:CIP,
  author =       "K. Bhanuprakash and G. V. Kulkarni and Asish K.
                 Chandra",
  title =        "On calculations of intermolecular potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "6",
  pages =        "731--738",
  month =        dec,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070605",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Lejeune:1986:IFM,
  author =       "J. Lejeune and A. Michel and D. P. Vercauteren",
  title =        "Improving the flexible molecular fitting technique
                 using distance matrices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "6",
  pages =        "739--744",
  month =        dec,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070606",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Lipkowitz:1986:SFO,
  author =       "Kenny Lipkowitz and Anthony Burkett",
  title =        "Structural features of organic anions:
                 7-{Norbornadienyllithium}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "6",
  pages =        "745--755",
  month =        dec,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070607",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Fripiat:1986:CFS,
  author =       "J. G. Fripiat and C. Barbier and V. P. Bodart and J.
                 M. Andr{\'e}",
  title =        "Calculations of first- and second-order nonlinear
                 molecular hyperpolarizabilities by perturbation
                 methods: {I}. {An} efficient method for evaluating
                 time-independent hyperpolarizabilities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "6",
  pages =        "756--760",
  month =        dec,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070608",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Schelly:1986:BRB,
  author =       "Z. A. Schelly",
  title =        "Book Review: {{\booktitle{Physical chemistry on a
                 microcomputer}}, by J. H. Noggle, Little, Brown and
                 Co., Boston, 239 pp. price: \$12.95 (1985)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "6",
  pages =        "761--761",
  month =        dec,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070609",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Randic:1986:BRB,
  author =       "Milan Randic",
  title =        "Book Review: {{\booktitle{Computer generation of
                 certain classes of molecules}}, by J. V. Knop, W. R.
                 Muller, K. Szymnsky, and N. Trinajstic, association of
                 chemists and technologists of croatia berislaviceva
                 6\slash 1, YU-41000 Zagreb and INA Research \&
                 development, Proleterskih Brigada 78, YU 41000 Zagreb,
                 Yugoslavia, 250 pp. price: \$9.00 (19XX)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "6",
  pages =        "761--762",
  month =        dec,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070610",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Boyd:1986:BRB,
  author =       "Richard H. Boyd",
  title =        "Book Review: {{\booktitle{Computer aided chemical
                 thermodynamics of gases and liquids (theory, models and
                 programs)}}, by Paul Benedek and Ference Olti, John
                 Wiley, New York, approx. 700 pp., \$85.00 (1985)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "6",
  pages =        "762--763",
  month =        dec,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070611",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

@Article{Anonymous:1986:Mf,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "7",
  number =       "6",
  pages =        "fmi--fmii",
  month =        dec,
  year =         "1986",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540070601",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2004",
}

%%% -*-BibTeX-*-

@Article{Datta:1987:RFC,
  author =       "N. C. Datta and B. Sen",
  title =        "Recursion formulae for calculation of overlap
                 integrals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "1",
  pages =        "1--5",
  month =        jan,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cruickshank:1987:RFI,
  author =       "D. W. J. Cruickshank and M. Eisenstein",
  title =        "The role of $d$ functions in ab initio calculations.
                 {II}. {The} deformation densities of {SO$_2$},
                 {NO$_2$}, and their ions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "1",
  pages =        "6--27",
  month =        jan,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Orchard:1987:MMP,
  author =       "B. J. Orchard and S. K. Tripathy and R. A. Pearlstein
                 and A. J. Hopfinger",
  title =        "Molecular modeling of polymers: {I}. {Correct} and
                 efficient enumeration of intrachain conformational
                 energetics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "1",
  pages =        "28--38",
  month =        jan,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cimiraglia:1987:RAM,
  author =       "Renzo Cimiraglia and Maurizio Persico",
  title =        "Recent advances in multireference second order
                 perturbation {CI}: the {CIPSI} method revisited",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "1",
  pages =        "39--47",
  month =        jan,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cremer:1987:ISC,
  author =       "Dieter Cremer and Walter Thiel",
  title =        "On the importance of size-consistency corrections in
                 semiempirical {MNDOC} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "1",
  pages =        "48--50",
  month =        jan,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Matias:1987:ISV,
  author =       "Manuel Mat{\'\i}as and Luis M. Tel and Juan J. Novoa",
  title =        "Ab initio studies on {van der Waals} molecules. {A}
                 comparative study with several basis sets of the
                 {C$_{2v}$} {HeLi$_2$} system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "1",
  pages =        "51--56",
  month =        jan,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kim:1987:HSE,
  author =       "Kwang S. Kim and E. Clementi",
  title =        "Hydration structures and energetics of phospholipid",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "1",
  pages =        "57--66",
  month =        jan,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Genest:1987:TSW,
  author =       "Monique Genest",
  title =        "Theoretical study of water-pyridine complexes using
                 intermolecular potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "1",
  pages =        "67--80",
  month =        jan,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Loushin:1987:PCC,
  author =       "Sharilyn K. Loushin and Clifford E. Dykstra",
  title =        "Polarization counterpoise corrections to correlated
                 hydrogen bond interaction energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "1",
  pages =        "81--83",
  month =        jan,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Grigoras:1987:ICE,
  author =       "Stelian Grigoras and Thomas H. Lane",
  title =        "Ab initio calculations on the effect of polarization
                 functions on disiloxane",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "1",
  pages =        "84--93",
  month =        jan,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1987:Ma,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "1",
  pages =        "fmi",
  month =        jan,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:00 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Szoke:1987:OME,
  author =       "J. Sz{\"o}ke",
  title =        "Optimized method for the evaluation of the
                 convolutionally distorted decay curves",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "2",
  pages =        "95--106",
  month =        mar,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Burke:1987:CMV,
  author =       "L. A. Burke and J. Kao and A. C. {Lilly Jr.}",
  title =        "Combination of {MOMM} and {VEH} methods to calculate
                 electronic properties of polymers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "2",
  pages =        "107--116",
  month =        mar,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Radzio:1987:RGB,
  author =       "El{\.z}bieta Radzio and Jan Andzelm",
  title =        "Reliable {Gaussian} basis sets for closed-shell
                 atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "2",
  pages =        "117--131",
  month =        mar,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Billeter:1987:EAM,
  author =       "M. Billeter and T. F. Havel and K. W{\"u}thrich",
  title =        "The ellipsoid algorithm as a method for the
                 determination of polypeptide conformations from
                 experimental distance constraints and energy
                 minimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "2",
  pages =        "132--141",
  month =        mar,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Topiol:1987:CUM,
  author =       "Sid Topiol",
  title =        "Comparison of the use of the {MNDO} and {MINDO/3}
                 methods with ab initio methods to study tautomerism in
                 histamine, 2- and 4-methylhistamine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "2",
  pages =        "142--148",
  month =        mar,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Edwards:1987:QMM,
  author =       "W. Daniel Edwards and Gary R. Weisman",
  title =        "Quantum mechanical modeling of a transannular
                 interaction in a bicyclic amidinium ion",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "2",
  pages =        "149--157",
  month =        mar,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ruelle:1987:TSM,
  author =       "P. Ruelle",
  title =        "Theoretical study on the mechanism of the thermal
                 decarboxylation of acrylic and benzoic acids. {Models}
                 for aqueous solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "2",
  pages =        "158--169",
  month =        mar,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Muller:1987:ACM,
  author =       "W. R. M{\"u}ller and K. Szymanski and J. V. Knop and
                 N. Trinajsti{\'c}",
  title =        "An algorithm for construction of the molecular
                 distance matrix",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "2",
  pages =        "170--173",
  month =        mar,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Karfunkel:1987:MMD,
  author =       "H. R. Karfunkel",
  title =        "Molecular mechanics and the deformation of
                 macromolecules: the use of a very short cutoff combined
                 with a quadratic approximation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "2",
  pages =        "174--184",
  month =        mar,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Liljefors:1987:BRB,
  author =       "Tommy Liljefors",
  title =        "Book Review: {{\booktitle{Macromolecular structure and
                 specificity: Computer-assisted modeling and
                 applications}}, Edited by Babu Venkataraghavan and
                 Richard J. Feldmann, Annals of the New York Academy of
                 Sciences, New York, 209 pp. Price: \$48.00 (1985)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "2",
  pages =        "185--185",
  month =        mar,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1987:Aa,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "2",
  pages =        "186--186",
  month =        mar,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1987:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "2",
  pages =        "fmi",
  month =        mar,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Brunvoll:1987:ECB,
  author =       "J. Brunvoll and S. J. Cyvin and B. N. Cyvin",
  title =        "Enumeration and classification of benzenoid
                 hydrocarbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "3",
  pages =        "189--197",
  month =        apr,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2011",
}

@Article{Lopez:1987:ESC,
  author =       "Jesus P. Lopez and Cary Y. Yang and C. R. Helms",
  title =        "Electronic structure of clusters modeling silica",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "3",
  pages =        "198--203",
  month =        apr,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2011",
}

@Article{Huige:1987:SIO,
  author =       "C. J. M. Huige and A. M. F. Hezemans and Kjeld
                 Rasmussen",
  title =        "Small imines and oximes as model compounds in the
                 optimization of a consistent force field potential
                 energy function",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "3",
  pages =        "204--225",
  month =        apr,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2011",
}

@Article{Sakai:1987:MPMa,
  author =       "Yoshiko Sakai and Eisaku Miyoshi and Mariusz
                 Klobukowski and Sigeru Huzinaga",
  title =        "Model potentials for molecular calculations. {I}.
                 {The} {$sd$-MP} set for transition metal atoms {Sc}
                 through {Hg}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "3",
  pages =        "226--255",
  month =        apr,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2011",
}

@Article{Sakai:1987:MPMb,
  author =       "Yoshiko Sakai and Eisaku Miyoshi and Mariusz
                 Klobukowski and Sigeru Huzinaga",
  title =        "Model potentials for molecular calculations. {II}.
                 {The} {$spd$-MP} set for transition metal atoms {Sc}
                 through {Hg}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "3",
  pages =        "256--264",
  month =        apr,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2011",
}

@Article{Contreras:1987:TST,
  author =       "R. H. Contreras and H. O. Gavarini and M. A.
                 Natiello",
  title =        "The through-space transmission of
                 {$^{77}$Se--$^{77}$Se} coupling constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "3",
  pages =        "265--271",
  month =        apr,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2011",
}

@Article{Sanyal:1987:IES,
  author =       "Nitish K. Sanyal and Rajendra Prasad Ojha and M.
                 Roychoudhury",
  title =        "Interaction energy studies of 8-azapurine during
                 transcription",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "3",
  pages =        "272--280",
  month =        apr,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2011",
}

@Article{Mezey:1987:I,
  author =       "Paul G. Mezey",
  title =        "Introduction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "281--281",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schwenke:1987:CCR,
  author =       "David W. Schwenke and Donald G. Truhlar",
  title =        "Converged calculations of rotational energy transfer
                 in {HF HF} collisions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "282--290",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Taylor:1987:MC,
  author =       "Keith F. Taylor",
  title =        "On {Madelung}'s constant",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "291--295",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bernardi:1987:TSD,
  author =       "Fernando Bernardi and Joseph J. W. McDouall and
                 Michael A. Robb",
  title =        "Transition structure in a diabatic surface formalism",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "296--306",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lohr:1987:CDM,
  author =       "Lawrence L. Lohr and A. J. Helman",
  title =        "Centrifugal distortions in molecules: an ab initio
                 approach with application to ozone",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "307--312",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bandrauk:1987:CEA,
  author =       "Andr{\'e} D. Bandrauk and Nadia G{\'e}linas",
  title =        "Coupled equations approach to multiphoton molecular
                 processes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "313--323",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rauk:1987:IAG,
  author =       "Arvi Rauk and Remo Dutler",
  title =        "Implementation and applications of {Gaussian 82} on a
                 {CDC Cyber 205}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "324--332",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lipson:1987:SSB,
  author =       "J. E. G. Lipson",
  title =        "Simulation studies of branched polymer molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "333--340",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{King:1987:CAT,
  author =       "R. B. King",
  title =        "Chemical applications of topology and group theory.
                 23. {A} comparison of graph-theoretical and extended
                 {H{\"u}ckel} methods for study of bonding in octahedral
                 and icosahedral boranes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "341--349",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kruger:1987:GPS,
  author =       "Thomas Kr{\"u}ger and Karl Jug",
  title =        "Generalized potential surfaces under inclusion of
                 nuclear motion",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "350--357",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hosoya:1987:AES,
  author =       "Haruo Hosoya and Misako Aida and Reiko Kumagai and
                 Kazu Watanabe",
  title =        "Analysis of the $\pi$-electronic structure of
                 infinitely large networks. {I}. {Some} remarks on the
                 characteristic polynomial and density of states of
                 large polycyclic aromatic hydrocarbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "358--366",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080412",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Herndon:1987:LNM,
  author =       "William C. Herndon and Steven H. Bertz",
  title =        "Linear notations and molecular graph similarity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "367--374",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080413",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{March:1987:DAP,
  author =       "N. H. March",
  title =        "The density amplitude $\rho^{1/2}$ and the potential
                 which generates it",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "375--379",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080414",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Smeyers:1987:CTS,
  author =       "Yves G. Smeyers and A. Ni{\~n}o",
  title =        "Character tables and symmetry eigenvectors for two
                 {C$_{3v}$} rotor molecular systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "380--388",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080415",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Goddard:1987:CSD,
  author =       "John D. Goddard",
  title =        "Computational studies of 1,2-dithiete and
                 dithioglyoxal",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "389--396",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080416",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fried:1987:PSP,
  author =       "Laurence E. Fried and Gregory S. Ezra",
  title =        "{PERTURB}: a special-purpose algebraic manipulation
                 program for classical perturbation theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "397--411",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080417",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rothstein:1987:TSE,
  author =       "Stuart M. Rothstein and Narayan Patil and Jan Vrbik",
  title =        "Time step error in diffusion {Monte Carlo}
                 simulations: an empirical study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "412--419",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080418",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gidiotis:1987:CAM,
  author =       "Grigorios Gidiotis and Wendell Forst",
  title =        "Computational aspects of master equation
                 transformation in terms of moments",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "420--427",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080419",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fraser:1987:DMG,
  author =       "Simon J. Fraser",
  title =        "Discrete models of growth and dynamical percolation in
                 chemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "428--435",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080420",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Poirier:1987:ASL,
  author =       "Raymond A. Poirier and P{\'e}ter R. Surj{\'a}n",
  title =        "The application of strictly localized geminals to the
                 description of chemical bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "436--441",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080421",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Trindle:1987:AMC,
  author =       "Carl Trindle",
  title =        "Application of the {MuMATH} computer algebra system to
                 sets of first order kinetic equations of significance
                 in chemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "442--447",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080422",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kaldor:1987:OSC,
  author =       "Uzi Kaldor",
  title =        "Open-shell coupled-cluster method: {Electron}
                 affinities of {Li} and {Na}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "448--453",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080423",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{McCourt:1987:SCE,
  author =       "Mary McCourt and James W. {McIver Jr.}",
  title =        "On the {SCF} calculation of excited states: {Singlet}
                 states in the two-electron problem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "454--458",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080424",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Neuberger:1987:NCE,
  author =       "J. W. Neuberger and D. W. Noid",
  title =        "Numerical calculation of eigenvalues for the
                 {Schr{\"o}dinger} equation. {III}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "459--461",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080425",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mezey:1987:SMC,
  author =       "Paul G. Mezey",
  title =        "The shape of molecular charge distributions: {Group}
                 theory without symmetry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "462--469",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080426",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rouvray:1987:MCP,
  author =       "Dennis H. Rouvray",
  title =        "The modeling of chemical phenomena using topological
                 indices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "470--480",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080427",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Clavero:1987:TSA,
  author =       "Carmen Clavero and Miquel Duran and Agust{\'\i}
                 Lled{\'o}s and Oscar N. Ventura and Juan Bertr{\'a}n",
  title =        "Theoretical study of the addition of hydrogen halides
                 to olefins: a comparison between {(HCl)$_2$} and
                 {(HF)$_2$} additions to ethylene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "481--488",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080428",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Boyd:1987:BCP,
  author =       "Russell J. Boyd and Kenneth E. Edgecombe",
  title =        "Bond critical points in the electronic structures of
                 the main group diatomic hydrides of lithium through
                 bromine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "489--498",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080429",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ritchie:1987:SMA,
  author =       "James P. Ritchie and Steven M. Bachrach",
  title =        "Some methods and applications of electron density
                 distribution analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "499--509",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080430",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rossler:1987:QCH,
  author =       "O. E. R{\"o}ssler and M. Hoffmann",
  title =        "Quasiperiodization in classical hyperchaos",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "510--515",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080431",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Klein:1987:IDF,
  author =       "D. J. Klein and M. Randi{\'c}",
  title =        "Innate degree of freedom of a graph",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "516--521",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080432",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Randic:1987:GG,
  author =       "Milan Randi{\'c} and Wayne L. Woodworth and Alexander
                 F. Kleiner and Haruo Hosoya",
  title =        "Graph generators",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "522--535",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080433",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Millett:1987:SIF,
  author =       "Kenneth C. Millett",
  title =        "Stereotopological indices for a family of chemical
                 graphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "536--548",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080434",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Knop:1987:CEG,
  author =       "J. V. Knop and W. R. M{\"u}ller and K. Szymanski and
                 H. W. Kroto and N. Trinajsti{\'c}",
  title =        "Computer enumeration and generation of physical
                 trees",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "549--554",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080435",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Naray-Szabo:1987:TQC,
  author =       "G{\'a}bor N{\'a}ray-Szab{\'o} and Gy{\"o}rgy Kramer
                 and P{\'e}ter Nagy and S{\'a}ndor Kugler",
  title =        "Towards a quantum chemical software package utilizing
                 transferable fragments as molecular building blocks",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "555--561",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080436",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1987:Ab,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "562--562",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080437",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1987:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "4",
  pages =        "fmi",
  month =        jun,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:01 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Baker:1987:AGO,
  author =       "Jon Baker",
  title =        "An algorithm for geometry optimization without
                 analytical gradients",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "5",
  pages =        "563--574",
  month =        jul,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sidrak:1987:OCO,
  author =       "Yousry L. Sidrak and A. Aboul-Seoud",
  title =        "An objective computer-oriented method for the
                 calculation of formation constants from the formation
                 function. {A} weighted least-squares curve fitting",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "5",
  pages =        "575--580",
  month =        jul,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080503",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sprague:1987:MCM,
  author =       "Joseph T. Sprague and Julia C. Tai and Young Yuh and
                 Norman L. Allinger",
  title =        "The {MMP2} calculational method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "5",
  pages =        "581--603",
  month =        jul,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sanyal:1987:CSS,
  author =       "Nitish K. Sanyal and M. Roychoudhury and Kavita R.
                 Ruhela (Km) and Sugriva Nath Tiwari",
  title =        "Configurational specificity of stacking interactions
                 in {DNA} base pairs: a computational analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "5",
  pages =        "604--617",
  month =        jul,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cisneros:1987:FVS,
  author =       "Gerardo Cisneros and Carlos F. Bunge and C. C. J.
                 Roothaan",
  title =        "Fast vector-scalar-multiply-and-add subroutines for
                 {VAX} computers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "5",
  pages =        "618--624",
  month =        jul,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080506",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wako:1987:ARC,
  author =       "Hiroshi Wako and Nobuhiro G{\=o}",
  title =        "Algorithm for rapid calculation of {Hessian} of
                 conformational energy function of proteins by
                 supercomputer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "5",
  pages =        "625--635",
  month =        jul,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bauschlicher:1987:SVS,
  author =       "Charles W. {Bauschlicher Jr.} and Harry Partridge",
  title =        "Strategies for vectorizing the sparse matrix vector
                 product on the {CRAY XMP}, {CRAY 2}, and {CYBER 205}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "5",
  pages =        "636--644",
  month =        jul,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fujita:1987:SID,
  author =       "T. Fujita",
  title =        "A specific inhibitor design approach by means of
                 molecular dynamics calculation for porcine pancreatic
                 elastase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "5",
  pages =        "645--650",
  month =        jul,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080509",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hambley:1987:SEM,
  author =       "Trevor W. Hambley",
  title =        "Strain energy minimization study of the mechanism of,
                 and the barrier to, conformational interconversion in
                 five-membered diamine chelate rings",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "5",
  pages =        "651--657",
  month =        jul,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080510",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Laitinen:1987:MVC,
  author =       "Risto S. Laitinen and Bruce Randolph and Tapani A.
                 Pakkanen",
  title =        "Molecular valence calculations on cyclohexasulfur,
                 cycloheptasulfur, and cyclooctasulfur",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "5",
  pages =        "658--662",
  month =        jul,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080511",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Latajka:1987:BSMa,
  author =       "Zdzislaw Latajka and Steve Scheiner",
  title =        "Basis sets for molecular interactions. 1.
                 {Construction} and tests on {(HF)$_2$} and
                 {(H$_2$O)$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "5",
  pages =        "663--673",
  month =        jul,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080512",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Latajka:1987:BSMb,
  author =       "Zdzislaw Latajka and Steve Scheiner",
  title =        "Basis sets for molecular interactions. 2.
                 {Application} to {H$_3$NHF}, {H$_3$NHOH}, {H$_2$OHF},
                 {(NH$_3$)$_2$}, and {H$_3$CHOH$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "5",
  pages =        "674--682",
  month =        jul,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080513",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Basilevsky:1987:TAC,
  author =       "M. V. Basilevsky and V. M. Ryaboy",
  title =        "Two approaches to the calculation of molecular
                 resonance states: {Solution} of scattering equations
                 and matrix diagonalization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "5",
  pages =        "683--699",
  month =        jul,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080514",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hasselbarth:1987:IPI,
  author =       "Werner H{\"a}sselbarth",
  title =        "The inverse problem of isomer enumeration",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "5",
  pages =        "700--717",
  month =        jul,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080515",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Simon:1987:MGT,
  author =       "Jonathan Simon",
  title =        "Molecular graphs as topological objects in space",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "5",
  pages =        "718--726",
  month =        jul,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080516",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Laidlaw:1987:HFI,
  author =       "W. G. Laidlaw and M. B{\'e}nard",
  title =        "{Hartree--Fock} instabilities of sulfur-nitrogen ring
                 systems: {S$_2$N$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "5",
  pages =        "727--735",
  month =        jul,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080517",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kaufman:1987:IMC,
  author =       "Joyce J. Kaufman and P. C. Hariharan and Szczepan
                 Roszak and Marc van Hemert",
  title =        "Ab-initio {MRD--CI} calculations on a {CNO$_2$}
                 decomposition pathway of nitrobenzene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "5",
  pages =        "736--743",
  month =        jul,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080518",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Georgian:1987:HDC,
  author =       "T. Georgian and J. M. Halpin and G. L. Findley",
  title =        "{Hamiltonian} dynamics of chemical reactions.
                 {Consecutive} first-order reactions and reactions
                 possessing one autocatalytic intermediate",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "5",
  pages =        "744--751",
  month =        jul,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080519",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1987:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "5",
  pages =        "fmi",
  month =        jul,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lipkowitz:1987:CDT,
  author =       "Kenny B. Lipkowitz and David A. Demeter and Carol A.
                 Parish and Jo M. Landwer and Thomas Darden",
  title =        "Column design. 3. {Theoretical} studies of a chiral
                 stationary phase used in column chromatography",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "6",
  pages =        "753--760",
  month =        sep,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080602",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Matias:1987:ISL,
  author =       "M. A. Mat{\'\i}as and A. J. C. Varandas",
  title =        "Ab initio study of the {He($^1$S)-Li$_2$(X$^-$,
                 $^1\Sigma$)} interaction by the {SCF} and {MP2}
                 methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "6",
  pages =        "761--771",
  month =        sep,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080603",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Back:1987:CFC,
  author =       "D. M. Back and P. L. Polavarapu",
  title =        "{CNDO} force constants for glucose",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "6",
  pages =        "772--777",
  month =        sep,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080604",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pascual-Ahuir:1987:EIS,
  author =       "J. L. Pascual-Ahuir and E. Silla and J. Tomasi and R.
                 Bonaccorsi",
  title =        "Electrostatic interaction of a solute with a
                 continuum. {Improved} description of the cavity and of
                 the surface cavity bound charge distribution.",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "6",
  pages =        "778--787",
  month =        sep,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080605",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Streitwieser:1987:SBS,
  author =       "Andrew {Streitwieser Jr.} and Robert S. McDowell and
                 Rainer Glaser",
  title =        "A study of basis set effects on structures and
                 electronic structures of phosphine oxide and
                 fluorophosphine oxide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "6",
  pages =        "788--793",
  month =        sep,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080606",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lee:1987:TSA,
  author =       "Ikchoon Lee and Chang Kon Kim and Byung Choon Lee",
  title =        "Theoretical studies on the acid hydrolysis of methyl
                 carbamate",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "6",
  pages =        "794--800",
  month =        sep,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080607",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fujita:1987:MDS,
  author =       "T. Fujita and E. F. {Meyer Jr.}",
  title =        "Molecular dynamics simulation of the 1:1 enzyme-ligand
                 complex between porcine pancreatic elastase and
                 acetyl-alanine-proline-alanine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "6",
  pages =        "801--809",
  month =        sep,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080608",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{DelBene:1987:BSC,
  author =       "Janet E. {Del Bene}",
  title =        "Basis set and correlation effects on computed positive
                 ion hydrogen bond energies of the complexes {AH$_n$
                 $\cdot$ AH$_{n + 1}^{+1}$: AH$_n$ = NH$_3$, OH$_2$, and
                 FH}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "6",
  pages =        "810--815",
  month =        sep,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080609",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zuccarello:1987:TVO,
  author =       "Felice Zuccarello and Giuseppe {Del Re}",
  title =        "Towards a valence-orbital\slash bond-orbital
                 description of biochemical {H}-bonds from ab initio
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "6",
  pages =        "816--825",
  month =        sep,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080610",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gibson:1987:RAB,
  author =       "K. D. Gibson and H. A. Scheraga",
  title =        "Revised algorithms for the build-up procedure for
                 predicting protein conformations by energy
                 minimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "6",
  pages =        "826--834",
  month =        sep,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080611",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Goldblum:1987:IHB,
  author =       "Amiram Goldblum",
  title =        "Improvement of the hydrogen bonding correction to
                 {MNDO} for calculations of biochemical interest",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "6",
  pages =        "835--849",
  month =        sep,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080612",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Liotard:1987:TCI,
  author =       "D. Liotard and M. Roche",
  title =        "Topology of conical intersections and {Jahn--Teller}
                 crossing: {Application} to the standard model for
                 {XY$_4$} molecules in {T$_2$} ground states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "6",
  pages =        "850--860",
  month =        sep,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080613",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dobbs:1987:MOTa,
  author =       "K. D. Dobbs and W. J. Hehre",
  title =        "Molecular orbital theory of the properties of
                 inorganic and organometallic compounds 5. {Extended}
                 basis sets for first-row transition metals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "6",
  pages =        "861--879",
  month =        sep,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080614",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  note =         "See erratum \cite{Dobbs:1988:EMO}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dobbs:1987:MOTb,
  author =       "K. D. Dobbs and W. J. Hehre",
  title =        "Molecular orbital theory of the properties of
                 inorganic and organometallic compounds. 6. {Extended}
                 basis sets for second-row transition metals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "6",
  pages =        "880--893",
  month =        sep,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080615",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Chirlian:1987:ACD,
  author =       "Lisa Emily Chirlian and Michelle Miller Francl",
  title =        "Atomic charges derived from electrostatic potentials:
                 a detailed study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "6",
  pages =        "894--905",
  month =        sep,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080616",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cioslowski:1987:CEP,
  author =       "J. Cioslowski",
  title =        "Computer enumeration of polyhexes using the compact
                 naming approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "6",
  pages =        "906--915",
  month =        sep,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080617",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1987:Ac,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "6",
  pages =        "916--916",
  month =        sep,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080618",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1987:Me,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "6",
  pages =        "fmi",
  month =        sep,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080601",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jayaram:1987:MCS,
  author =       "B. Jayaram and M. Mezei and D. L. Beveridge",
  title =        "{Monte Carlo} study of the aqueous hydration of
                 dimethylphosphate conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "7",
  pages =        "917--942",
  month =        oct,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080702",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Crippen:1987:VBS,
  author =       "Gordon M. Crippen",
  title =        "{Voronoi} binding site models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "7",
  pages =        "943--955",
  month =        oct,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080703",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{El-Basil:1987:CPF,
  author =       "Sherif El-Basil",
  title =        "On color polynomials of {Fibonacci} graphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "7",
  pages =        "956--959",
  month =        oct,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080704",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bunge:1987:FMM,
  author =       "Carlos F. Bunge and Gerardo Cisneros",
  title =        "Fast matrix multiplication",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "7",
  pages =        "960--964",
  month =        oct,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080705",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "DEC VAX 11/780",
  onlinedate =   "7 Sep 2004",
  remark =       "The authors report that the most efficient matrix
                 multiplication on the DEC VAX 11/780 is via
                 vector-scalar-multiply-and-add (VSMA) operations,
                 rather than by dot products.",
}

@Article{Senn:1987:NEA,
  author =       "Peter Senn",
  title =        "A note on the efficient and accurate computation of
                 the phase functions $\varphi$ and $\chi$ in
                 semiclassical approximations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "7",
  pages =        "965--971",
  month =        oct,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080706",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Crippen:1987:DEE,
  author =       "Gordon M. Crippen and P. K. Ponnuswamy",
  title =        "Determination of an empirical energy function for
                 protein conformational analysis by energy embedding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "7",
  pages =        "972--981",
  month =        oct,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080707",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gropen:1987:GBS,
  author =       "Odd Gropen",
  title =        "{Gaussian} basis sets for the fifth row elements,
                 {Mo-Cd}, and the sixth row elements {W-RN}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "7",
  pages =        "982--1003",
  month =        oct,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080708",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jug:1987:ASS,
  author =       "Karl Jug and R{\"u}diger Iffert",
  title =        "Application of {SINDO1} to sulphur compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "7",
  pages =        "1004--1015",
  month =        oct,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080709",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ponder:1987:ENL,
  author =       "Jay W. Ponder and Frederic M. Richards",
  title =        "An efficient {Newton}-like method for molecular
                 mechanics energy minimization of large molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "7",
  pages =        "1016--1024",
  month =        oct,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080710",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schlick:1987:PTN,
  author =       "Tamar Schlick and Michael Overton",
  title =        "A powerful truncated {Newton} method for potential
                 energy minimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "7",
  pages =        "1025--1039",
  month =        oct,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080711",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jug:1987:ASC,
  author =       "Karl Jug and Joachim Schulz",
  title =        "Application of {SINDO1} to chlorine and sodium
                 compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "7",
  pages =        "1040--1050",
  month =        oct,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080712",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Liljefors:1987:PDA,
  author =       "Tommy Liljefors and Julia C. Tai and Shusen Li and
                 Norman L. Allinger",
  title =        "On the out-of-plane deformation of aromatic rings, and
                 its representation by molecular mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "7",
  pages =        "1051--1056",
  month =        oct,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080713",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hafelinger:1987:RIS,
  author =       "G{\"u}nter H{\"a}felinger and Claus Regelmann",
  title =        "Refined ab initio 6-{31G} split-valence basis set
                 optimization of the molecular structures of biphenyl in
                 twisted, planar, and perpendicular conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "7",
  pages =        "1057--1065",
  month =        oct,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080714",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gilbert:1987:BRB,
  author =       "Kevin E. Gilbert",
  title =        "Book Review: {{\booktitle{Scientific and engineering
                 applications with personal computer}}, R. Annino and R.
                 D. Driver. Wiley, New York, 1986, \$45.00, 577 pp.}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "7",
  pages =        "1066--1067",
  month =        oct,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080715",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1987:Mf,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "7",
  pages =        "fmi",
  month =        oct,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080701",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sanathanan:1987:SDR,
  author =       "Lilly Sanathanan and Elizabeth Danaher and Ki-Hwan Kim
                 and Yvonne Martin",
  title =        "Systematic drug receptor mapping: a new approach to
                 the analysis of conformational energy calculations of
                 flexible molecules with application to dopaminergic and
                 adrenergic agonists",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "8",
  pages =        "1075--1083",
  month =        dec,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080802",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  note =         "See correction \cite{Anonymous:1988:CSD}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lewis:1987:MOC,
  author =       "David F. V. Lewis",
  title =        "Molecular orbital calculations on solvents and other
                 small molecules: {Correlation} between electronic and
                 molecular properties $\nu$, $\alpha$ {MOL}, $\pi^*$,
                 and $\beta$",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "8",
  pages =        "1084--1089",
  month =        dec,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080803",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Koehler:1987:CEE,
  author =       "J. E. H. Koehler and W. Saenger and B. Lesyng",
  title =        "Cooperative effects in extended hydrogen bonded
                 systems involving {O\bond{}H} groups. {Ab} initio
                 studies of the cyclic {S$_4$} water tetramer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "8",
  pages =        "1090--1098",
  month =        dec,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080804",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dillen:1987:UCM,
  author =       "Jan L. M. Dillen",
  title =        "On the use of constraints in molecular mechanics.
                 {II}. {The} {Lagrange} multiplier method and
                 non-full-matrix {Newton--Raphson} minimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "8",
  pages =        "1099--1103",
  month =        dec,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080805",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gilliom:1987:MMS,
  author =       "Richard D. Gilliom and Gerald L. Stoner",
  title =        "Molecular mechanics study of myelin basic protein",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "8",
  pages =        "1104--1108",
  month =        dec,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080806",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Spitznagel:1987:EPD,
  author =       "G{\"u}nther W. Spitznagel and Timothy Clark and Paul
                 von Ragu{\'e} Schleyer and Warren J. Hehre",
  title =        "An evaluation of the performance of diffuse
                 function-augmented basis sets for second row elements,
                 {Na-Cl}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "8",
  pages =        "1109--1116",
  month =        dec,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080807",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stewart:1987:SEC,
  author =       "James J. P. Stewart and Larry P. Davis and Larry W.
                 Burggraf",
  title =        "Semi-empirical calculations of molecular trajectories:
                 {Method} and applications to some simple molecular
                 systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "8",
  pages =        "1117--1123",
  month =        dec,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080808",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wiberg:1987:NIA,
  author =       "Kenneth B. Wiberg and Mark A. Murcko",
  title =        "Nonbonded interactions. 1. {Anisotropic}
                 hydrogen-hydrogen interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "8",
  pages =        "1124--1130",
  month =        dec,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080809",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ibrahim:1987:CEH,
  author =       "Mustafa R. Ibrahim and Zacharia A. Fataftah and Paul
                 von Ragu{\'e} Schleyer and Peter D. Stout",
  title =        "Calculation of enthalpies of hydrogenation of
                 hydrocarbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "8",
  pages =        "1131--1138",
  month =        dec,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080810",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pettersson:1987:BBP,
  author =       "Ingrid Pettersson and Tommy Liljefors",
  title =        "Benzene-benzene (phenyl-phenyl) interactions in
                 {MM2\slash MMP2} molecular mechanics calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "8",
  pages =        "1139--1145",
  month =        dec,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080811",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Allinger:1987:BAR,
  author =       "Norman L. Allinger and Jenn-Huei Lii",
  title =        "Benzene, aromatic rings, {van der Waals} molecules,
                 and crystals of aromatic molecules in molecular
                 mechanics {(MM3)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "8",
  pages =        "1146--1153",
  month =        dec,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080812",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jenneskens:1987:MCM,
  author =       "Leonardus W. Jenneskens and Franciscus J. J. de Kanter
                 and Willem H. de Wolf and Friedrich Bickelhaupt",
  title =        "{MNDO} calculations on [$n$]metacyclophanes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "8",
  pages =        "1154--1169",
  month =        dec,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080813",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Glidewell:1987:IRS,
  author =       "Christopher Glidewell and Derek Higgins and Colin
                 Thomson",
  title =        "An investigation of the relative stabilities of the
                 isomers of {CF$_2$N$_2$}: {Comparison} of ab initio and
                 {MNDO} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "8",
  pages =        "1170--1178",
  month =        dec,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080814",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kozmutza:1987:IPT,
  author =       "C. Kozmutza",
  title =        "Ab initio program for treatment of related molecules.
                 {II}. {Integral} transformation in extended systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "8",
  pages =        "1179--1190",
  month =        dec,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080815",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Largo-Cabrerizo:1987:HCM,
  author =       "A. Largo-Cabrerizo and E. Clementi",
  title =        "The {Hylleraas--CI} method in molecular calculations:
                 {Two}-electron integrals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "8",
  pages =        "1191--1198",
  month =        dec,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080816",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schlick:1987:ASE,
  author =       "Tamar Schlick and Charles Peskin and Suse Broyde and
                 Michael Overton",
  title =        "An analysis of the structural and energetic properties
                 of deoxyribose by potential energy methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "8",
  pages =        "1199--1224",
  month =        dec,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080817",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Allinger:1987:FFA,
  author =       "Norman L. Allinger and Ahammadunny Pathiaseril",
  title =        "A force field for allenes and for nonlinear acetylenes
                 within the {MM2} approximation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "8",
  pages =        "1225--1231",
  month =        dec,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080818",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1987:Ad,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "8",
  pages =        "1232--1232",
  month =        dec,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080819",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1987:Mg,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "8",
  number =       "8",
  pages =        "fmi",
  month =        dec,
  year =         "1987",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540080801",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

%%% -*-BibTeX-*-

@Article{Margheritis:1988:AWI,
  author =       "C. Margheritis and G. Corongiu",
  title =        "Acetylcholine in water: {Ab}-initio potential and
                 {Monte Carlo} simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "1",
  pages =        "1--10",
  month =        jan,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Onuchic:1988:DWG,
  author =       "J. N. Onuchic and G. Corongiu",
  title =        "Determination of the water geometry in violuric acid
                 monohydrate with a {Monte Carlo} simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "1",
  pages =        "11--17",
  month =        jan,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Meyer:1988:MMM,
  author =       "A. Y. Meyer",
  title =        "Molecular mechanics and molecular shape. {V}. on the
                 computation of the bare surface area of molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "1",
  pages =        "18--24",
  month =        jan,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Grigoras:1988:MMP,
  author =       "Stelian Grigoras and Thomas H. Lane",
  title =        "Molecular mechanics parameters for organosilicon
                 compounds calculated from ab initio computations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "1",
  pages =        "25--39",
  month =        jan,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  note =         "See correction \cite{Grigoras:1989:CMM}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jug:1988:ASP,
  author =       "Karl Jug and Joachim Schulz",
  title =        "Application of {SINDO1} to phosphorus compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "1",
  pages =        "40--50",
  month =        jan,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jug:1988:ASS,
  author =       "Karl Jug and R{\"u}diger Iffert",
  title =        "Application of {SINDO1} to silicon, aluminum, and
                 magnesium compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "1",
  pages =        "51--62",
  month =        jan,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lipkowitz:1988:EMP,
  author =       "Kenny B. Lipkowitz and David A. Demeter and Jo. M.
                 Landwer and Carol A. Parish and Thomas Darden",
  title =        "Explorations on the multidimensional potential energy
                 surface of a chiral stationary phase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "1",
  pages =        "63--66",
  month =        jan,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Venanzi:1988:CSB,
  author =       "Thomas J. Venanzi and Carol A. Venanzi",
  title =        "A conformational study of a biologically active
                 conjugated syn-oxime",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "1",
  pages =        "67--74",
  month =        jan,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hurley:1988:CFF,
  author =       "A. C. Hurley",
  title =        "The computation of floating functions and their use in
                 force constant calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "1",
  pages =        "75--79",
  month =        jan,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ghose:1988:APP,
  author =       "Arup K. Ghose and Avis Pritchett and Gordon M.
                 Crippen",
  title =        "Atomic physicochemical parameters for three
                 dimensional structure directed quantitative
                 structure-activity relationships {III}: {Modeling}
                 hydrophobic interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "1",
  pages =        "80--90",
  month =        jan,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dosen-Micovic:1988:LE,
  author =       "Lj. Do{\v{s}}en-Mi{\'c}ovi{\'c} and B. Blaive",
  title =        "Letter to the editor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "1",
  pages =        "91--91",
  month =        jan,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1988:Ma,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "1",
  pages =        "fmi",
  month =        jan,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hsieh:1988:IVT,
  author =       "Hsiuchin C. Hsieh and Walter C. Ermler",
  title =        "Ab initio vibrational transition dipole moments and
                 intensities of formaldehyde",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "2",
  pages =        "95--106",
  month =        mar,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mitin:1988:DLS,
  author =       "A. V. Mitin",
  title =        "The dynamic ``level shift'' method for improving the
                 convergence of the {SCF} procedure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "2",
  pages =        "107--110",
  month =        mar,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Damewood:1988:MMS,
  author =       "James R. {Damewood Jr.} and Wayne P. Anderson and
                 Joseph J. Urban",
  title =        "A molecular mechanics study of neutral molecule
                 complexation with crown ethers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "2",
  pages =        "111--124",
  month =        mar,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kim:1988:IWS,
  author =       "Seungmoak Kim and Chang No Yoon and Mu Shik Jhon",
  title =        "Intermediate water structures in solution of
                 {N$^\alpha$}-acetyl-{N}-methylphenylalaninamide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "2",
  pages =        "125--132",
  month =        mar,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Scarsdale:1988:MMN,
  author =       "J. N. Scarsdale and P. Ram and J. H. Prestegard and R.
                 K. Yu",
  title =        "A molecular mechanics-{NMR} pseudoenergy approach to
                 the solution conformation of glycolipids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "2",
  pages =        "133--147",
  month =        mar,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hurst:1988:IDC,
  author =       "G. J. B. Hurst and M. Dupuis",
  title =        "Integral data compression for {FPS} 64-bit processors:
                 Improved {I/O} and reduced storage",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "2",
  pages =        "148--157",
  month =        mar,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Watts:1988:PCM,
  author =       "John D. Watts and Michel Dupuis",
  title =        "Parallel computation of the {M{\o}ller--Plesset}
                 second-order contribution to the electronic correlation
                 energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "2",
  pages =        "158--170",
  month =        mar,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zauhar:1988:RCM,
  author =       "R. J. Zauhar and R. S. Morgan",
  title =        "The rigorous computation of the molecular electric
                 potential",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "2",
  pages =        "171--187",
  month =        mar,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1988:Aa,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "2",
  pages =        "188--188",
  month =        mar,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1988:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "2",
  pages =        "fmi",
  month =        mar,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Diez:1988:ESC,
  author =       "Ernesto Diez and Jes{\'u}s Palma and Jes{\'u}s
                 San-Fabi{\'a}n and Joaquin Guilleme and Angel L.
                 Esteban and Maria P. Galache",
  title =        "Effect of the substituents on the conformational
                 behavior of five-membered rings: {Application} to the
                 cis- and trans-2,5-dimethoxytetrahydrofuran",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "3",
  pages =        "189--199",
  month =        apr,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hermansson:1988:VSM,
  author =       "Kersti Hermansson and George C. Lie and Enrico
                 Clementi",
  title =        "On velocity scaling in molecular dynamics
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "3",
  pages =        "200--203",
  month =        apr,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Balasubramanian:1988:CGC,
  author =       "K. Balasubramanian",
  title =        "Computer generation of characteristic polynomials of
                 edge-weighted graphs, heterographs, and directed
                 graphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "3",
  pages =        "204--211",
  month =        apr,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Higgins:1988:TSR,
  author =       "Derek Higgins and Colin Thomson",
  title =        "A theoretical study of the rotational isomers of
                 nitrosomethanol by semiempirical {(AM1)} and ab initio
                 methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "3",
  pages =        "212--221",
  month =        apr,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sato:1988:AFE,
  author =       "Nobuyuki Sato and Suehiro Iwata",
  title =        "Application of finite-element method to the
                 two-dimensional {Schr{\"o}dinger} equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "3",
  pages =        "222--231",
  month =        apr,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Klopman:1988:NAU,
  author =       "Gilles Klopman and Chandan Raychaudhury",
  title =        "A novel approach to the use of graph theory in
                 structure--activity relationship studies. {Application}
                 to the qualitative evaluation of mutagenicity in a
                 series of nonfused ring aromatic compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "3",
  pages =        "232--243",
  month =        apr,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Abraham:1988:CCMa,
  author =       "Raymond J. Abraham and Guy H. Grant",
  title =        "Charge calculations in molecular mechanics. {V}.
                 {Silicon} compounds and $\pi$ bonding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "3",
  pages =        "244--256",
  month =        apr,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Masamura:1988:EAS,
  author =       "M. Masamura",
  title =        "An efficient algorithm for solving eigenvalue problems
                 of the type {$HC = SCe$} or {$FC = SCe$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "3",
  pages =        "257--268",
  month =        apr,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Vedani:1988:YIM,
  author =       "Angelo Vedani",
  title =        "{YETI}: an interactive molecular mechanics program for
                 small-molecule protein complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "3",
  pages =        "269--280",
  month =        apr,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1988:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "3",
  pages =        "fmi",
  month =        apr,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schmitz:1988:SHH,
  author =       "Lawrence R. Schmitz and Norman L. Allinger and Kenneth
                 M. Flurchick",
  title =        "The stepwise heats of hydrogenation of barrelene, an
                 ab initio study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "4",
  pages =        "281--287",
  month =        jun,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Abraham:1988:CCMb,
  author =       "Raymond J. Abraham and Paul E. Smith",
  title =        "Charge calculations in molecular mechanics {IV}: a
                 general method for conjugated systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "4",
  pages =        "288--297",
  month =        jun,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pelissier:1988:OCE,
  author =       "M. Pelissier and N. Komiha and J. P. Daudey",
  title =        "One-center expansion for pseudopotential matrix
                 elements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "4",
  pages =        "298--302",
  month =        jun,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stankevitch:1988:CMA,
  author =       "M. I. Stankevitch and S. S. Tratch and N. S. Zefirov",
  title =        "Combinatorial models and algorithms in chemistry.
                 {Search} for isomorphisms and automorphisms of
                 molecular graphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "4",
  pages =        "303--314",
  month =        jun,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Grunewald:1988:CPA,
  author =       "Gary L. Grunewald and Mary W. Creese and H. J. R.
                 Weintraub",
  title =        "Conformational preferences in alkylbenzenes and
                 aryl-alkylamines: a comparative study using {CAMSEQ},
                 {MM2} and molecular dynamics methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "4",
  pages =        "315--326",
  month =        jun,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gilson:1988:CEP,
  author =       "Michael K. Gilson and Kim A. Sharp and Barry H.
                 Honig",
  title =        "Calculating the electrostatic potential of molecules
                 in solution: {Method} and error assessment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "4",
  pages =        "327--335",
  month =        jun,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Trindle:1988:QMP,
  author =       "Carl Trindle",
  title =        "Quantum mechanics of pseudorotation in ring systems:
                 an application of the {MuMATH} symbolic algebra
                 system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "4",
  pages =        "336--342",
  month =        jun,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lipton:1988:MMP,
  author =       "Mark Lipton and W. Clark Still",
  title =        "The multiple minimum problem in molecular modeling.
                 {Tree} searching internal coordinate conformational
                 space",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "4",
  pages =        "343--355",
  month =        jun,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Laube:1988:CBS,
  author =       "Thomas Laube",
  title =        "Construction of the best set of four orthonormal $2
                 s$--$2 p$ hybrid orbitals by least-squares methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "4",
  pages =        "356--361",
  month =        jun,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Aida:1988:CWC,
  author =       "Misako Aida",
  title =        "Characteristics of the {Watson-Crick} type
                 hydrogen-bonded {DNA} base pairs: an ab initio
                 molecular orbital study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "4",
  pages =        "362--368",
  month =        jun,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fabian:1988:ACR,
  author =       "Walter M. F. Fabian",
  title =        "{AM1} calculations of rotation around essential single
                 bonds and preferred conformations in conjugated
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "4",
  pages =        "369--377",
  month =        jun,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090412",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rasmussen:1988:ACC,
  author =       "Edie M. Rasmussen and Geoffrey M. Downs and Peter
                 Willett",
  title =        "Automatic classification of chemical structure
                 databases using a highly parallel array processor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "4",
  pages =        "378--386",
  month =        jun,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090413",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Boyd:1988:NST,
  author =       "Donald B. Boyd and David W. Smith and James J. P.
                 Stewart and Erich Wimmer",
  title =        "Numerical sensitivity of trajectories across
                 conformational energy hypersurfaces from geometry
                 optimized molecular orbital calculations: {AM1},
                 {MNDO}, and {MINDO/3}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "4",
  pages =        "387--398",
  month =        jun,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090414",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mullay:1988:MCA,
  author =       "John Mullay",
  title =        "A method for calculating atomic charges in large
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "4",
  pages =        "399--405",
  month =        jun,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090415",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Balasubramanian:1988:CGS,
  author =       "K. Balasubramanian and Xiaoyu Liu",
  title =        "Computer generation of spectra of graphs:
                 {Applications} to {C$_{60}$} clusters and other
                 systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "4",
  pages =        "406--415",
  month =        jun,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090416",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Chesnut:1988:MMC,
  author =       "D. B. Chesnut and C. Zhang",
  title =        "Modified {MINDO/3} {$^{13}$C} chemical shift
                 calculations for simple hydrocarbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "4",
  pages =        "416--423",
  month =        jun,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090417",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hammarstrom:1988:EIM,
  author =       "Lars-Gunnar Hammarstr{\"o}m and Tommy Liljefors and
                 Johann Gasteiger",
  title =        "Electrostatic interactions in molecular mechanics
                 {(MM2)} calculations via {PEOE} partial charges {I}.
                 {Haloalkanes}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "4",
  pages =        "424--440",
  month =        jun,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090418",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1988:Ab,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "4",
  pages =        "441--441",
  month =        jun,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090419",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1988:CSD,
  author =       "Anonymous",
  title =        "Correction: {Systematic Drug Receptor Mapping: A New
                 Approach to the Analysis of Conformational Energy
                 Calculations of Flexible Molecules with Application to
                 Dopaminergic and Adrenergic Agonists Lilly Sanathanan,
                 Elizabeth Danuher, Ki-Hwan Kim, and Yvonne Martin, J.
                 Comput. Chem., {\bf8}, 1075 (1987)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "4",
  pages =        "441--441",
  month =        jun,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090420",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  note =         "See \cite{Sanathanan:1987:SDR}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
  remark =       "Report of errors in one figure.",
}

@Article{Anonymous:1988:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "4",
  pages =        "fmi",
  month =        jun,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Panchenko:1988:IVA,
  author =       "Yurii N. Panchenko and Sergei V. Krasnoshchiokov and
                 Charles W. Bock",
  title =        "Ab initio vibrational analysis of three rotamers of
                 2-propen-1-imine,
                 {H$_2$C\doublebond{}CH\bond{}HC\doublebond{}N\bond{}H},
                 and methanimine, {H$_2$C\doublebond{}N\bond{}H}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "5",
  pages =        "443--454",
  month =        jul,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Matyska:1988:FAR,
  author =       "Lud{\u{e}}k Matyska",
  title =        "Fast algorithm for ring perception",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "5",
  pages =        "455--459",
  month =        jul,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090503",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schmitz:1988:RAC,
  author =       "Lawrence R. Schmitz and Norman L. Allinger and
                 Salvatore {Profeta Jr.}",
  title =        "Rotation around the {C1 C2} bond of propylamine, an ab
                 initio study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "5",
  pages =        "460--464",
  month =        jul,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Baker:1988:ALB,
  author =       "J. Baker and P. M. W. Gill",
  title =        "An algorithm for the location of branching points on
                 reaction paths",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "5",
  pages =        "465--475",
  month =        jul,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dykstra:1988:ECE,
  author =       "Clifford E. Dykstra",
  title =        "Efficient calculation of electrically based
                 intermolecular potentials of weakly bonded clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "5",
  pages =        "476--487",
  month =        jul,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090506",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wiberg:1988:BRA,
  author =       "Kenneth B. Wiberg and Mark A. Murcko",
  title =        "Barriers to rotation adjacent to double bonds. 4.
                 {Effect} of basis set on structures, and of electron
                 correlation on relative energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "5",
  pages =        "488--494",
  month =        jul,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Michalska:1988:BSE,
  author =       "D. Michalska and L. J. Schaad and P. {\v{C}}arsky and
                 B. Andes {Hess Jr.} and C. S. Ewig",
  title =        "Basis set effects and the choice of reference geometry
                 in ab initio calculations of vibrational spectra",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "5",
  pages =        "495--504",
  month =        jul,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Linse:1988:GAC,
  author =       "Per Linse",
  title =        "General algorithm for calculating
                 vibrational--librational states of a rigid molecule in
                 an external potential. {Application} to benzene--water
                 complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "5",
  pages =        "505--517",
  month =        jul,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090509",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Barone:1988:IPS,
  author =       "Vincenzo Barone and Camilla Minichino and Francesco
                 Lelj and Nino Russo",
  title =        "Ab initio pseudopotential study of the fluxional
                 behavior in tetrahydroborate complexes. {Many}-body
                 contributions to the energy barriers of {NaBH$_4$},
                 {AlH$_2$BH$_4$}, and {GaH$_2$BH$_4$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "5",
  pages =        "518--521",
  month =        jul,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090510",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tonge:1988:DMS,
  author =       "Alan P. Tonge and Peter Murray-rust and William A.
                 Gibbons and Lesley K. McLachlan",
  title =        "Determination of the major solution conformation of
                 tyrocidine {A}, using molecular mechanics energy
                 minimization and {NMR}-derived distance and torsion
                 angle constraints",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "5",
  pages =        "522--538",
  month =        jul,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090511",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Glauser:1988:EDA,
  author =       "William A. Glauser and Douglas J. Raber and Brian
                 Stevens",
  title =        "Electron donor-acceptor complexes: {Evaluation} of
                 {MNDO} as a computational tool to probe intermolecular
                 interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "5",
  pages =        "539--553",
  month =        jul,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090512",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Arteca:1988:SCS,
  author =       "Gustavo A. Arteca and Paul G. Mezey",
  title =        "Shape characterization of some molecular model
                 surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "5",
  pages =        "554--563",
  month =        jul,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090513",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sax:1988:MSC,
  author =       "Alexander F. Sax and Josef Kalcher and Rudolf
                 Janoschek",
  title =        "{MC--SCF} and {CI} calculations on four isomers of
                 {Si$_6$H$_6$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "5",
  pages =        "564--577",
  month =        jul,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090514",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Froelich:1988:SOT,
  author =       "P. Froelich and F. T. Chan",
  title =        "On the second-order terms of perturbation theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "5",
  pages =        "578--580",
  month =        jul,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090515",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lindblad:1988:SMZ,
  author =       "Marina Lindblad and Tapani A. Pakkanen",
  title =        "Surface model for {ZnS} thin films: {ZnS} clusters and
                 chemisorption of {ZnCl$_2$} on {ZnS} surface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "5",
  pages =        "581--590",
  month =        jul,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090516",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1988:Me,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "5",
  pages =        "fmi",
  month =        jul,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Allinger:1988:HBM,
  author =       "Norman L. Allinger and Randall A. Kok and Mita R.
                 Imam",
  title =        "Hydrogen bonding in {MM2}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "6",
  pages =        "591--595",
  month =        sep,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090602",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Liu:1988:FDA,
  author =       "Zong Jie Liu and Roland {Van Rapenbusch}",
  title =        "A fast, direct algorithm for the least-squares fitting
                 of two sets of atomic coordinates of macromolecular
                 structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "6",
  pages =        "596--599",
  month =        sep,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090603",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wright:1988:ISG,
  author =       "Gregory M. Wright and Richard J. Simmonds and David E.
                 Parry",
  title =        "Ab initio studies of the ground-state potential energy
                 surface of formamide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "6",
  pages =        "600--603",
  month =        sep,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090604",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jaffe:1988:TSM,
  author =       "H. H. Jaff{\'e}",
  title =        "Treatment of symmetry in {MO} calculations. {II}.
                 {Numerical} projection operators for molecular
                 orbitals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "6",
  pages =        "604--607",
  month =        sep,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090605",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Arteca:1988:SGS,
  author =       "Gustavo A. Arteca and Victoria B. Jammal and Paul G.
                 Mezey and Paul G. Mezey",
  title =        "Shape group studies of molecular similarity and
                 regioselectivity in chemical reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "6",
  pages =        "608--619",
  month =        sep,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090606",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{VanAlsenoy:1988:ICL,
  author =       "C. {Van Alsenoy}",
  title =        "Ab initio calculations on large molecules: the
                 multiplicative integral approximation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "6",
  pages =        "620--626",
  month =        sep,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090607",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Yamamoto:1988:DPM,
  author =       "Shigeyoshi Yamamoto and Umpei Nagashima and Tomoo
                 Aoyama and Hiroshi Kashiwagi",
  title =        "Development of a program for {MCSCF} calculations with
                 large basis sets",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "6",
  pages =        "627--635",
  month =        sep,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090608",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Okuyama:1988:CAS,
  author =       "Tohru Okuyama and Yoshikatsu Miyashita and Shigehiko
                 Kanaya and Hiroyuki Katsumi and Shin-Ichi Sasaki and
                 Milan Randi{\'c}",
  title =        "Computer assisted structure--taste studies on
                 sulfamates by pattern recognition method using graph
                 theoretical invariants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "6",
  pages =        "636--646",
  month =        sep,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090609",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dagher:1988:VEA,
  author =       "Mounzer Dagher and Hafez Kobeissi",
  title =        "Vibrational eigenvalues for all levels for the
                 {Lennard-Jones} potential",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "6",
  pages =        "647--649",
  month =        sep,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090610",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Watowich:1988:SRC,
  author =       "Stanley J. Watowich and Eric S. Meyer and Ray Hagstrom
                 and Robert Josephs",
  title =        "A stable, rapidly converging conjugate gradient method
                 for energy minimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "6",
  pages =        "650--661",
  month =        sep,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090611",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Brugge:1988:TAP,
  author =       "John A. Brugge and Bruce G. Buchanan and Oleg
                 Jardetzky",
  title =        "Toward automating the process of determining
                 polypeptide secondary structure from {$^1$H NMR} data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "6",
  pages =        "662--673",
  month =        sep,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090612",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kreye:1988:ASS,
  author =       "W. C. Kreye and Prem Batra and Gordon Skinner",
  title =        "Analytic solutions to sets of first-order rate
                 equations with up to six rate constants using a
                 symbolic computer language {SMP} and application to
                 biochemical kinetics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "6",
  pages =        "674--683",
  month =        sep,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090613",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Holder:1988:CED,
  author =       "Andrew J. Holder and David L. Wertz",
  title =        "Conformational energetics of 1,3-dichloropropane as
                 predicted by several calculations methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "6",
  pages =        "684--688",
  month =        sep,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090614",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lugosi:1988:SWP,
  author =       "Erzsebet Lugosi and Arthur T. Winfree",
  title =        "Simulation of wave-propagation in three dimensions
                 using {Fortran} on the {CYBER 205}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "6",
  pages =        "689--701",
  month =        sep,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090615",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Higgins:1988:CSM,
  author =       "Derek Higgins and Colin Thomson and Walter Thiel",
  title =        "Comparison of semiempirical {MO} methods for
                 open-shell systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "6",
  pages =        "702--707",
  month =        sep,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090616",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1988:Mf,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "6",
  pages =        "fmi",
  month =        sep,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090601",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Abraham:1988:MMS,
  author =       "Raymond J. Abraham and G. H. Grant",
  title =        "A molecular mechanics study of the {Si O} bond and
                 alkyl-silanes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "7",
  pages =        "709--718",
  month =        oct,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090702",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Miyoshi:1988:AMP,
  author =       "Eisaku Miyoshi and Yoshiko Sakai",
  title =        "Applications of the model potential method to
                 transition metal compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "7",
  pages =        "719--727",
  month =        oct,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090703",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Arteca:1988:VHP,
  author =       "Gustavo A. Arteca and Paul G. Mezey",
  title =        "Validity of the {Hammond} postulate and constraints on
                 general one-dimensional reaction barriers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "7",
  pages =        "728--744",
  month =        oct,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090704",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Williams:1988:RME,
  author =       "Donald E. Williams",
  title =        "Representation of the molecular electrostatic
                 potential by atomic multipole and bond dipole models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "7",
  pages =        "745--763",
  month =        oct,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090705",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mullay:1988:SMC,
  author =       "John Mullay",
  title =        "A simple method for calculating reliable atomic
                 charges in large molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "7",
  pages =        "764--770",
  month =        oct,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090706",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{King:1988:COT,
  author =       "Harry F. King and Thomas R. Furlani",
  title =        "Computation of one and two electron spin-orbit
                 integrals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "7",
  pages =        "771--778",
  month =        oct,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090707",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bonaccorsi:1988:ICR,
  author =       "Rosanna Bonaccorsi and Jocopo Tomasi and Christopher
                 A. Reynolds and C. Thomson",
  title =        "Ab initio calculations relevant to the mechanism of
                 chemical carcinogenesis by {$N$}-nitrosamines. {VIII}.
                 {Effects} of hydration on various reactions involved in
                 the formation and metabolism of {$N$}-nitrosamines",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "7",
  pages =        "779--783",
  month =        oct,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090708",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sanz:1988:TCP,
  author =       "Javier Fern{\'a}ndez Sanz and Julio Anguiano and Jaume
                 Vilarrasa",
  title =        "Theoretical calculations of proton affinities of
                 azines. {Prediction} of the relative basicities and
                 preferred protonation sites",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "7",
  pages =        "784--789",
  month =        oct,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090709",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rico:1988:COE,
  author =       "J. Fern{\'a}ndez Rico and R. L{\'o}pez and G.
                 Ram{\'\i}rez",
  title =        "Calculation of the one-electron two-center integrals
                 with {STOS} using recurrence-based algorithms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "7",
  pages =        "790--797",
  month =        oct,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090710",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jurs:1988:BRB,
  author =       "Peter C. Jurs",
  title =        "Book Review: {{\booktitle{Similarity and clustering in
                 chemical information systems}}, by Peter Willett,
                 Research Studies Press, Letchworth, Hertfordshire,
                 England, 230 + xii pp, \$54.95, (1987)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "7",
  pages =        "798--798",
  month =        oct,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090711",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kroutil:1988:BRB,
  author =       "Robert T. Kroutil",
  title =        "Book Review: {{\booktitle{Chemometrics}}, by M. A.
                 Sharaf, D. L. Illman, and B. R. Kowalski, Wiley, New
                 York, 1986, 332 pp. \$49.95}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "7",
  pages =        "799--800",
  month =        oct,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090712",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dobbs:1988:EMO,
  author =       "K. D. Dobbs and W. J. Hehre",
  title =        "Erratum: {Molecular orbital theory of the properties
                 of inorganic and organometallic compounds 5. Extended
                 basis sets for first-row transition metals}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "7",
  pages =        "801--801",
  month =        oct,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090713",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  note =         "See \cite{Dobbs:1987:MOTa}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1988:Mg,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "7",
  pages =        "fmi",
  month =        oct,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090701",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jug:1988:SPS,
  author =       "Karl Jug and Hans-Peter Schluff and Hans Kupka and
                 R{\"u}diger Iffert",
  title =        "Structure and properties of small silicon and aluminum
                 clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "8",
  pages =        "803--809",
  month =        dec,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090802",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kliesch:1988:CSP,
  author =       "Wolfgang Kliesch and Klaus Schenk and Dietmar Heidrich
                 and Holger Dachsel",
  title =        "On the computation of stationary points on potential
                 energy hypersurfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "8",
  pages =        "810--818",
  month =        dec,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090803",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gonzalez-Lafont:1988:HFM,
  author =       "A. Gonz{\'a}lez-Lafont and J. M. Lluch and A. Oliva
                 and J. Bertr{\'a}n",
  title =        "Hydration of {Fe$^+$}: a {Monte Carlo} simulation of
                 water clusters and of a dilute aqueous solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "8",
  pages =        "819--826",
  month =        dec,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090804",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kimura:1988:AHO,
  author =       "Toshiyasu Kimura and Nobuyuki Sato and Suehiro Iwata",
  title =        "Application of the higher order finite-element method
                 to one-dimensional {Schr{\"o}dinger} equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "8",
  pages =        "827--835",
  month =        dec,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090805",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rubio:1988:DIM,
  author =       "J. Rubio and J. M. Ricart and F. Illas",
  title =        "Doublet instability and the molecular structure of
                 {AlO$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "8",
  pages =        "836--843",
  month =        dec,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090806",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kobeissi:1988:TDE,
  author =       "Hafez Kobeissi and Majida Kobeissi and Ali {El Hajj}",
  title =        "On testing difference equations for the diatomic
                 eigenvalue problem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "8",
  pages =        "844--850",
  month =        dec,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090807",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Carballeira:1988:MMP,
  author =       "Luis Carballeira and Ricardo A. Mosquera and Miguel A.
                 R{\'\i}os",
  title =        "Molecular mechanics of peroxides. {I}.
                 {Parametrization} and conformational analysis of linear
                 compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "8",
  pages =        "851--860",
  month =        dec,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090808",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schlick:1988:MSG,
  author =       "Tamar Schlick",
  title =        "A modular strategy for generating starting
                 conformations and data structures of polynucleotide
                 helices for potential energy calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "8",
  pages =        "861--889",
  month =        dec,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090809",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kao:1988:MMR,
  author =       "S. C. Kao and T. J. Tseng",
  title =        "The {MT-MSX$\alpha$(R)} method: {Applications} to
                 {Li$_2$}, {F$_2$}, and {N$_2$} molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "8",
  pages =        "890--892",
  month =        dec,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090810",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Houser:1988:NTR,
  author =       "John J. Houser and Gilles Klopman",
  title =        "A new tool for the rapid estimation of charge
                 distribution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "8",
  pages =        "893--904",
  month =        dec,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090811",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kao:1988:TSC,
  author =       "J. Kao",
  title =        "Theoretical studies of conjugated systems containing
                 {C C} and {C N} fragments and their alkyl and amino
                 derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "8",
  pages =        "905--923",
  month =        dec,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090812",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gordon:1988:NRV,
  author =       "R. L. Gordon",
  title =        "Note on the role of vibrational modes in molecular
                 electronic transitions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "8",
  pages =        "924--929",
  month =        dec,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090813",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1988:Mh,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "9",
  number =       "8",
  pages =        "fmi",
  month =        dec,
  year =         "1988",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540090801",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

%%% -*-BibTeX-*-

@Article{Liu:1989:CGE,
  author =       "Xiaoyu Liu and K. Balasubramanian",
  title =        "Computer generation of edge groups and edge colorings
                 of graphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "1",
  pages =        "1--13",
  month =        jan,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gimarc:1989:ISM,
  author =       "Benjamin M. Gimarc and Baiching Dai and Jane J. Ott",
  title =        "Ab initio {SCF MO} results for the carborane isomers
                 {3,5-C$_2$B$_6$H$_8$}, 1, {7-C$_2$B$_7$H$_9$}, and
                 {1,2-C$_2$B$_7$H$_9$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "1",
  pages =        "14--16",
  month =        jan,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Chung-Phillips:1989:DAO,
  author =       "Alice Chung-Phillips",
  title =        "Deorthogonalization of atomic originals in the {CNDO}
                 approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "1",
  pages =        "17--34",
  month =        jan,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Williams:1989:GTR,
  author =       "Martin L. Williams and Jill E. Gready",
  title =        "Guanidinium-Type resonance stabilization and its
                 biological implications. {I}. the guanidine and
                 extended-guanidine series",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "1",
  pages =        "35--54",
  month =        jan,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lopez:1989:SPP,
  author =       "Jesus P. Lopez",
  title =        "Stationary points on the potential energy surface of
                 {O$_2^-$HF} and {O$_2^-$H$_2$O}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "1",
  pages =        "55--62",
  month =        jan,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Miller:1989:FSD,
  author =       "Kenneth J. Miller and Robert J. Hinde and Janet
                 Anderson",
  title =        "First and second derivative matrix elements for the
                 stretching, bending, and torsional energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "1",
  pages =        "63--76",
  month =        jan,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ehrenson:1989:CRD,
  author =       "S. Ehrenson",
  title =        "Continuum radial dielectric functions for ion and
                 dipole solution systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "1",
  pages =        "77--93",
  month =        jan,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sotomatsu:1989:CAS,
  author =       "Tomoko Sotomatsu and Yoshiyuki Murata and Toshio
                 Fujita",
  title =        "Correlation analysis of substituent effects on the
                 acidity of benzoic acids by the {AM1} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "1",
  pages =        "94--98",
  month =        jan,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Profeta:1989:SAM,
  author =       "Salvatore {Profeta Jr.} and Rayomand J. Unwalla and
                 Frank K. Cartledge",
  title =        "Simple alkyldisilanes: {MM2} and ab initio studies of
                 their structures and barriers to rotation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "1",
  pages =        "99--103",
  month =        jan,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Haser:1989:IDS,
  author =       "Marco H{\"a}ser and Reinhart Ahlrichs",
  title =        "Improvements on the direct {SCF} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "1",
  pages =        "104--111",
  month =        jan,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lee:1989:BSS,
  author =       "Yoon Sup Lee and Kyoung Koo Baeck and A. D. McLean",
  title =        "Basis set selections for relativistic self-consistent
                 field calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "1",
  pages =        "112--117",
  month =        jan,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Glaser:1989:DIA,
  author =       "Rainer Glaser",
  title =        "The density integration approach to populations. {A}
                 critical comparison of projection populations to
                 populations defined by the theory of atoms in
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "1",
  pages =        "118--135",
  month =        jan,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Grigoras:1989:CMM,
  author =       "Stelian Grigoras and Thomas H. Lane",
  title =        "Correction. {Molecular mechanics parameters for
                 organosilicon compounds calculated from ab initio
                 computations}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "1",
  pages =        "136--136",
  month =        jan,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100114",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  note =         "See \cite{Grigoras:1988:MMP}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1989:MA,
  author =       "Anonymous",
  title =        "Meeting announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "1",
  pages =        "137--137",
  month =        jan,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100115",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1989:FYQ,
  author =       "Anonymous",
  title =        "Forty years of quantum chemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "1",
  pages =        "138--138",
  month =        jan,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100116",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1989:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "1",
  pages =        "fmi",
  month =        jan,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lewis:1989:CMP,
  author =       "David F. V. Lewis",
  title =        "The calculation of molar polarizabilities by the
                 {CNDO/2} method: {Correlation} with the hydrophobic
                 parameter, {$\log P$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "2",
  pages =        "145--151",
  month =        mar,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Martin:1989:CBPa,
  author =       "J. M. L. Martin and J. P. Fran{\c{c}}ois and R.
                 Gijbels",
  title =        "Combined bond polarization function basis sets for
                 accurate ab initio calculation of the dissociation
                 energies of {AH$_n$} molecules {(A = Li to F)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "2",
  pages =        "152--162",
  month =        mar,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Choi:1989:ASP,
  author =       "Jae Young Choi and Ernest R. Davidson and Ikchoon
                 Lee",
  title =        "{AM1} studies on the potential energy surface for the
                 proton transfer in protonated water clusters, {H$^+$
                 (H$_2$O)$_n$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "2",
  pages =        "163--175",
  month =        mar,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Garmer:1989:ETS,
  author =       "David R. Garmer",
  title =        "Extrapolation of the time-step bias in diffusion
                 quantum {Monte Carlo} by a differential sampling
                 technique",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "2",
  pages =        "176--185",
  month =        mar,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jordan:1989:GTR,
  author =       "Meredith J. Jordan and Jill E. Gready",
  title =        "Guanidinium-Type resonance stabilization and its
                 biological implications. 2. {The}
                 doubly-extended-guanidine series",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "2",
  pages =        "186--202",
  month =        mar,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Saunders:1989:SSC,
  author =       "Martin Saunders",
  title =        "Stochastic search for the conformations of bicyclic
                 hydrocarbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "2",
  pages =        "203--208",
  month =        mar,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stewart:1989:OPSa,
  author =       "James J. P. Stewart",
  title =        "Optimization of parameters for semiempirical methods
                 {I}. {Method}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "2",
  pages =        "209--220",
  month =        mar,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stewart:1989:OPSb,
  author =       "James J. P. Stewart",
  title =        "Optimization of parameters for semiempirical methods
                 {II}. {Applications}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "2",
  pages =        "221--264",
  month =        mar,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Aped:1989:PAE,
  author =       "Pinchas Aped and Leah Schleifer and Benzion Fuchs and
                 Saul Wolfe",
  title =        "Probing the anomeric effect. {The} diaminomethylene
                 group: Calculations of {N\bond{}C\bond{}N}-containing
                 molecular systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "2",
  pages =        "265--283",
  month =        mar,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1989:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "2",
  pages =        "fmi",
  month =        mar,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kikuchi:1989:SGA,
  author =       "Takeshi Kikuchi and George N{\'e}methy and Harold A.
                 Scheraga",
  title =        "Spatial geometric arrangements of
                 disulfide-crosslinked loops in nonplanar proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "3",
  pages =        "287--294",
  month =        apr,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Redondo:1989:MSU,
  author =       "P. Redondo and J. R. Flores and J. Largo-Cabrerizo",
  title =        "Multiple solutions of unrestricted {Hartree--Fock}
                 equations: the {SNH$^+$} radical as an example",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "3",
  pages =        "295--301",
  month =        apr,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{VanAlsenoy:1989:GOG,
  author =       "C. {Van Alsenoy} and A. T. H. Lenstra and H. J.
                 Geise",
  title =        "The gradient-optimized geometry of haloperidol at the
                 4-{21G} level",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "3",
  pages =        "302--308",
  month =        apr,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sax:1989:MSC,
  author =       "Alexander F. Sax and Josef Kalcher",
  title =        "{MC--SCF} and {CI} calculations on the {Si$_4$H$_4$}
                 system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "3",
  pages =        "309--328",
  month =        apr,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hafelinger:1989:BSD,
  author =       "G{\"u}nter H{\"a}felinger and Claus Ulrich Regelmann
                 and Tadeusz Marek Krygowski and Krzysztof Wozniak",
  title =        "Basis set dependence, precision, and accuracy of full
                 ab initio gradient optimizations of molecular
                 structures of nonstrained hydrocarbons. {I}. {CC} bond
                 lengths",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "3",
  pages =        "329--343",
  month =        apr,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lindh:1989:SAM,
  author =       "Roland Lindh and Per-{\AA}rke Malmquist",
  title =        "A submatrix algorithm for the matrix-vector
                 multiplication of very large matrices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "3",
  pages =        "344--345",
  month =        apr,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Martin:1989:ISP,
  author =       "J. M. L. Martin and J. P. Fran{\c{c}}ois and R.
                 Gijbels",
  title =        "Ab initio study of the proton affinity of a number of
                 ortho-substituted pyridines",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "3",
  pages =        "346--357",
  month =        apr,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kobeissi:1989:CME,
  author =       "H. Kobeissi and M. Dagher and A. El-Hajj and M.
                 Kobeissi",
  title =        "On the computation of matrix elements between
                 numerical wave functions: the canonical functions
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "3",
  pages =        "358--366",
  month =        apr,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Boyd:1989:EEC,
  author =       "Russell J. Boyd and Liang-Chen Wang",
  title =        "The effect of electron correlation on the topological
                 and atomic properties of the electron density
                 distributions of molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "3",
  pages =        "367--375",
  month =        apr,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Higo:1989:ARC,
  author =       "Jun'Ichi Higo and Nobuhiro G{\=o}",
  title =        "Algorithm for rapid calculation of excluded volume of
                 large molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "3",
  pages =        "376--379",
  month =        apr,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Takeuchi:1989:PPS,
  author =       "Kei Takeuchi and Chiaki Kuroda and Masaru Ishida",
  title =        "{Prolog} program for subgraph enumeration and
                 calculation of molecular connectivity indexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "3",
  pages =        "380--385",
  month =        apr,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100312",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Davis:1989:SFD,
  author =       "M. E. Davis and J. A. McCammon",
  title =        "Solving the finite difference linearized
                 {Poisson--Boltzmann} equation: a comparison of
                 relaxation and conjugate gradient methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "3",
  pages =        "386--391",
  month =        apr,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100313",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bachrach:1989:TED,
  author =       "Steven M. Bachrach",
  title =        "Topological electron density analysis of phosphines,
                 phosphaalkenes and phosphaalkynes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "3",
  pages =        "392--406",
  month =        apr,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100314",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Olefirowicz:1989:CAM,
  author =       "Edward M. Olefirowicz and Ernest L. Eliel",
  title =        "Conformational analysis. 48. {A} molecular mechanics
                 {(MMP2)} approach to the conformational analysis of
                 methyl-, dimethyl- and trimethylisochromanes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "3",
  pages =        "407--412",
  month =        apr,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100315",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Braga:1989:RCM,
  author =       "J. P. Braga",
  title =        "The rate of convergence of the {$S$} matrix for the
                 renormalized {Numerov} and log-derivative methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "3",
  pages =        "413--416",
  month =        apr,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100316",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Liu:1989:CGC,
  author =       "Xiaoyu Liu and K. Balasubramanian",
  title =        "Computer generation of the character tables of the
                 symmetric groups {(S$_n$)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "3",
  pages =        "417--425",
  month =        apr,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100317",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Catalan:1989:TTM,
  author =       "Javier Catal{\'a}n and Marta S{\'a}nchez-Cabezudo and
                 Jos{\'e} Luis G. {De Paz} and Jos{\'e} Elguero and
                 Robert W. Taft and Frederick Anvia",
  title =        "The tautomerism of 1,2,3-triazole, 3(5)-methylpyrazole
                 and their cations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "3",
  pages =        "426--433",
  month =        apr,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100318",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1989:Aa,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "3",
  pages =        "434--434",
  month =        apr,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100319",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1989:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "3",
  pages =        "fmi",
  month =        apr,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kaufmann:1989:DLH,
  author =       "Elmar Kaufmann and Paul von Ragu{\'e} Schleyer",
  title =        "Degenerate lithium-hydrogen exchange reactions: {Ab}
                 initio models for metallation mechanisms involving
                 {H$_2$}, {CH$_4$}, {NH$_3$}, {H$_2$O}, and {HF}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "4",
  pages =        "437--448",
  month =        jun,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Voets:1989:TSP,
  author =       "R. Voets and J.-P. Fran{\c{c}}ois and J. M. L. Martin
                 and J. Mullens and J. Yperman and L. C. {Van Poucke}",
  title =        "Theoretical study of the proton affinities of 2-, 3-,
                 and 4-monosubstituted pyridines in the gas phase by
                 means of {MINDO/3}, {MNDO}, and {AM1}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "4",
  pages =        "449--467",
  month =        jun,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alcami:1989:NIB,
  author =       "M. Alcam{\'\i} and J. L. G. {De Paz} and M.
                 Y{\'a}{\~n}ez",
  title =        "Nitrogen inversion barriers in three-membered rings.
                 {An} ab initio molecular orbital study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "4",
  pages =        "468--478",
  month =        jun,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bellido:1989:ACM,
  author =       "M. N. Bellido and J. A. C. Rullmann",
  title =        "Atomic charge models for polypeptides derived from ab
                 initio calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "4",
  pages =        "479--487",
  month =        jun,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Chen:1989:MCS,
  author =       "R. S. Chen",
  title =        "{Monte Carlo} simulations for the study of
                 hemoglobin-fragment conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "4",
  pages =        "488--494",
  month =        jun,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Faegri:1989:BSQ,
  author =       "Knut {Faegri Jr.} and Gil Biran",
  title =        "Basis set quality versus size {II}. {Approximate GTO}
                 wave functions for second row transition metal atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "4",
  pages =        "495--502",
  month =        jun,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lii:1989:MMM,
  author =       "Jenn-Huei Lii and Steven Gallion and Charles Bender
                 and H{\aa}kan Wikstr{\"o}m and Norman L. Allinger and
                 Kenneth M. Flurchick and M. M. Teeter",
  title =        "Molecular mechanics {(MM2)} calculations on peptides
                 and on the protein {Crambin} using the {CYBER 205}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "4",
  pages =        "503--513",
  month =        jun,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bachrach:1989:AVP,
  author =       "Steven M. Bachrach and Andrew Streitwieser",
  title =        "Application of various population methods to some
                 oxygenated compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "4",
  pages =        "514--519",
  month =        jun,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Farcasiu:1989:CNF,
  author =       "Dan F{\u{a}}rca{\c{s}}iu and Patrick Walter and Kelly
                 Sheils",
  title =        "Calculation of number and free energy of the
                 conformers of linear alkanes with medium and long
                 chains. {Implications} for catalysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "4",
  pages =        "520--528",
  month =        jun,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Darden:1989:MFS,
  author =       "Tom Darden",
  title =        "A method for fitting a smooth ribbon to curved {DNA}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "4",
  pages =        "529--551",
  month =        jun,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Price:1989:IDM,
  author =       "S. L. Price and R. J. Harrison and M. F. Guest",
  title =        "An ab initio distributed multipole study of the
                 electrostatic potential around an undecapeptide
                 cyclosporin derivative and a comparison with point
                 charge electrostatic models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "4",
  pages =        "552--567",
  month =        jun,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100412",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ford:1989:MMO,
  author =       "George P. Ford and Christopher T. Smith",
  title =        "An {MNDO} molecular orbital study of the reactions of
                 protonated oxirane derivatives {(XCHCH$_2$OH$^+$, X =
                 CN, Cl, CH$_3$, Ph)} with simple nucleophiles.
                 {Implications} for regioselectivity in the reactions of
                 electrophiles with nucleic acid bases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "4",
  pages =        "568--592",
  month =        jun,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100413",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1989:Me,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "4",
  pages =        "fmi",
  month =        jun,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lipkowitz:1989:TSMa,
  author =       "Kenny B. Lipkowitz and Richard Zegarra",
  title =        "Theoretical studies in molecular recognition:
                 {Rebek}'s cleft",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "5",
  pages =        "595--602",
  month =        jul,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{DelBene:1989:IMO,
  author =       "Janet E. {Del Bene}",
  title =        "An ab initio molecular orbital study of the structures
                 and energies of neutral and charged bimolecular
                 complexes of {NH$_3$} with the hydrides {AH$_n$ (A = N,
                 O, F, P, S, and Cl)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "5",
  pages =        "603--615",
  month =        jul,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100503",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Floris:1989:EDC,
  author =       "F. Floris and J. Tomasi",
  title =        "Evaluation of the dispersion contribution to the
                 solvation energy. {A} simple computational model in the
                 continuum approximation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "5",
  pages =        "616--627",
  month =        jul,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Karfunkel:1989:ARC,
  author =       "Heinrich R. Karfunkel and Veronique Eyraud",
  title =        "An algorithm for the representation and computation of
                 supermolecular surfaces and volumes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "5",
  pages =        "628--634",
  month =        jul,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tai:1989:MMM,
  author =       "Julia C. Tai and Jenn-Huei Lii and Norman L.
                 Allinger",
  title =        "A molecular mechanics {(MM2)} study of {Furan},
                 {Thiophene}, and related compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "5",
  pages =        "635--647",
  month =        jul,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100506",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Chesnut:1989:LDB,
  author =       "D. B. Chesnut and K. D. Moore",
  title =        "Locally dense basis sets for chemical shift
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "5",
  pages =        "648--659",
  month =        jul,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sabio:1989:VTG,
  author =       "Michael Sabio and Sid Topiol",
  title =        "{$3 s$}- Versus $1 s$-type {Gaussian} primitives:
                 {Modifications} of the {3-21G(*)} basis set for the
                 sulfur atom",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "5",
  pages =        "660--672",
  month =        jul,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Boulu:1989:VBS,
  author =       "Laurent G. Boulu and Gordon M. Crippen",
  title =        "{Voronoi} binding site models: {Calculation} of
                 binding modes and influence of drug binding data
                 accuracy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "5",
  pages =        "673--682",
  month =        jul,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100509",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Randic:1989:CMP,
  author =       "Milan Randi{\'c} and Haruo Hosoya and Oskar E.
                 Polansky",
  title =        "On the construction of the matching polynomial for
                 unbranched catacondensed benzenoids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "5",
  pages =        "683--697",
  month =        jul,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100510",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hosoya:1989:CAM,
  author =       "Haruo Hosoya and K. Balasubramanian",
  title =        "Computational algorithms for matching polynomials of
                 graphs from the characteristic polynomials of
                 edge-weighted graphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "5",
  pages =        "698--710",
  month =        jul,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100511",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gregory:1989:FFP,
  author =       "D. H. Gregory and J. T. Gerig",
  title =        "Force field parameterization for the 4-fluorophenyl
                 group",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "5",
  pages =        "711--717",
  month =        jul,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100512",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lipkowitz:1989:TSMb,
  author =       "Kenny B. Lipkowitz and Brian Baker and Richard
                 Zegarra",
  title =        "Theoretical studies in molecular recognition:
                 {Enantioselectivity} in chiral chromatography",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "5",
  pages =        "718--732",
  month =        jul,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100513",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Chung-Phillips:1989:MFS,
  author =       "Alice Chung-Phillips",
  title =        "Methods for the {Fourier}-series expansion of
                 torsional energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "5",
  pages =        "733--747",
  month =        jul,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100514",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1989:Ab,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "5",
  pages =        "748--748",
  month =        jul,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100515",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1989:Mf,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "5",
  pages =        "fmi",
  month =        jul,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dingle:1989:CWT,
  author =       "T. W. Dingle and S. Huzinaga and M. Klobukowski",
  title =        "Contraction of the well-tempered {Gaussian} basis
                 sets: the first-row diatomic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "6",
  pages =        "753--769",
  month =        sep,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100602",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lambert:1989:PRPa,
  author =       "Millard H. Lambert and Harold A. Scheraga",
  title =        "Pattern recognition in the prediction of protein
                 structure. {I}. {Tripeptide} conformational
                 probabilities calculated from the amino acid sequence",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "6",
  pages =        "770--797",
  month =        sep,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100603",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lambert:1989:PRPb,
  author =       "Millard H. Lambert and Harold A. Scheraga",
  title =        "Pattern recognition in the prediction of protein
                 structure. {II}. {Chain} conformation from a
                 probability-directed search procedure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "6",
  pages =        "798--816",
  month =        sep,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100604",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lambert:1989:PRPc,
  author =       "Millard H. Lambert and Harold A. Scheraga",
  title =        "Pattern recognition in the prediction of protein
                 structure. {III}. {An} importance-sampling minimization
                 procedure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "6",
  pages =        "817--831",
  month =        sep,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100605",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cho:1989:CDA,
  author =       "Soo Gyeong Cho and Rayomand J. Unwalla and Frank K.
                 Cartledge and Salvatore {Profeta Jr.}",
  title =        "Chlorosilanes: {Development} and application of {MM2}
                 force field parameters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "6",
  pages =        "832--849",
  month =        sep,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100606",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Chang:1989:PED,
  author =       "D. K. Chang and D. W. Urry",
  title =        "Polypentapeptide of elastin: {Damping} of internal
                 chain dynamics on extension",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "6",
  pages =        "850--855",
  month =        sep,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100607",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Waldman:1989:AED,
  author =       "Marvin Waldman and Brian B. Masek",
  title =        "Analytical energy derivatives and normal modes in
                 force fields employing lone-pair pseudoatoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "6",
  pages =        "856--860",
  month =        sep,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100608",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1989:Mg,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "6",
  pages =        "fmi",
  month =        sep,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100601",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Muller:1989:SER,
  author =       "Paul M{\"u}ller and Jiri Mareda",
  title =        "Steric effects on reaction rates. {XI}. {Solvolysis}
                 of tertiary carbon substrates rationalized by molecular
                 mechanics calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "7",
  pages =        "863--868",
  month =        oct,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100702",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rico:1989:IAC,
  author =       "J. Fern{\'a}ndez Rico and R. L{\'o}pez and G.
                 Ram{\'\i}rez",
  title =        "Improved algorithm for the calculation of one-electron
                 two-center integrals with {STOs}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "7",
  pages =        "869--874",
  month =        oct,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100703",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Martin:1989:CBPb,
  author =       "J. M. L. Martin and J. P. Fran{\c{c}}ois and R.
                 Gijbels",
  title =        "Combined bond-polarization basis sets for accurate
                 determination of dissociation energies. {II}. {Basis}
                 set superposition error as a function of the parent
                 basis set",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "7",
  pages =        "875--886",
  month =        oct,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100704",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Esteban:1989:LRP,
  author =       "Angel L. Esteban and Maria P. Galache and Francisco
                 Mora and Ernesto Diez and Jesus {San Fabian}",
  title =        "Long-Range proton-proton coupling constants. {I}.
                 {Propanic} coupling involving a methyl group
                 {$^4$J$_{MeH}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "7",
  pages =        "887--895",
  month =        oct,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100705",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Crippen:1989:LEN,
  author =       "Gordon M. Crippen",
  title =        "Linearized embedding: a new metric matrix algorithm
                 for calculating molecular conformations subject to
                 geometric constraints",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "7",
  pages =        "896--902",
  month =        oct,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100706",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ferguson:1989:MMC,
  author =       "David M. Ferguson and William A. Glauser and Douglas
                 J. Raber",
  title =        "Molecular mechanics conformational analysis of
                 cyclononane using the {RIPS} method and comparison with
                 quantum-mechanical calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "7",
  pages =        "903--910",
  month =        oct,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100707",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Carballeira:1989:MMP,
  author =       "L. Carballeira and R. A. Mosquera and M. A. Rios",
  title =        "Molecular mechanics of peroxides. {II}. {Cyclic}
                 compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "7",
  pages =        "911--920",
  month =        oct,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100708",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Yip:1989:CLN,
  author =       "Virginia Yip and Ron Elber",
  title =        "Calculations of a list of neighbors in {Molecular
                 Dynamics} simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "7",
  pages =        "921--927",
  month =        oct,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100709",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Adamowicz:1989:CCM,
  author =       "Ludwik Adamowicz",
  title =        "Coupled cluster method with first-order correlation
                 orbitals versus multireference configuration
                 interaction method. {Accurate} calculations for {HF},
                 {H$_2$O}, and {NH$_3$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "7",
  pages =        "928--934",
  month =        oct,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100710",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zhou:1989:CSA,
  author =       "Xue-Feng Zhou and Peter Pulay",
  title =        "Characters for symmetric and antisymmetric higher
                 powers of representations: {Application} to the number
                 of anharmonic force constants in symmetrical
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "7",
  pages =        "935--938",
  month =        oct,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100711",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cummins:1989:CSO,
  author =       "Peter L. Cummins and Jill E. Gready",
  title =        "Computational strategies for the optimization of
                 equilibrium geometries and transition-state structures
                 at the semiempirical level",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "7",
  pages =        "939--950",
  month =        oct,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100712",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schlick:1989:RED,
  author =       "Tamar Schlick",
  title =        "A recipe for evaluating and differentiating $\cos
                 \varphi$ expressions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "7",
  pages =        "951--956",
  month =        oct,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100713",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cao:1989:MSI,
  author =       "Xiaoping Cao",
  title =        "Molecular symmetry and ab initio calculations. {I}.
                 {Symmetry}-matrix and symmetry-supermatrix",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "7",
  pages =        "957--962",
  month =        oct,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100714",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1989:Mh,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "7",
  pages =        "fmi",
  month =        oct,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100701",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jug:1989:CCV,
  author =       "Karl Jug and Eckhard Fasold and M. S. Gopinathan",
  title =        "A concept of charge and valence for ab initio wave
                 functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "8",
  pages =        "965--974",
  month =        dec,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100802",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Saldanha:1989:DGP,
  author =       "Jos{\'e} W. Saldanha and Brendan Howlin and Louis {Du
                 Toit} and Rex A. Palmer",
  title =        "The dynamics of gallamine: a potent neuromuscular
                 blocker. {A} determination by quantum mechanics and
                 molecular dynamics (i) in vacuo studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "8",
  pages =        "975--981",
  month =        dec,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100803",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Clark:1989:VGP,
  author =       "Matthew Clark and Richard D. {Cramer III} and Nicole
                 {Van Opdenbosch}",
  title =        "Validation of the general purpose {Tripos 5.2} force
                 field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "8",
  pages =        "982--1012",
  month =        dec,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100804",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Silver:1989:BIE,
  author =       "G. L. Silver",
  title =        "Bivariate interpolation for experimental designs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "8",
  pages =        "1013--1015",
  month =        dec,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100805",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Labanowski:1989:OEA,
  author =       "Jan K. Labanowski and Richard A. Dammkoehler and Ioan
                 Motoc",
  title =        "Orbital electronegativity and analytical
                 representation of atom valence state energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "8",
  pages =        "1016--1030",
  month =        dec,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100806",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jain:1989:TSS,
  author =       "Duli C. Jain and Denyse {De Gale} and Anne-Marie
                 Sapse",
  title =        "A theoretical study of solvation energies of
                 {FCH$_2$COO$^-$}, {FCH$_2$COOH}, and {F$_2$CHCOO$^-$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "8",
  pages =        "1031--1037",
  month =        dec,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100807",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Venanzi:1989:MMA,
  author =       "Carol A. Venanzi and Preston M. Canzius and Zhifeng
                 Zhang and Jeffrey D. Bunce",
  title =        "A molecular mechanics analysis of molecular
                 recognition by cyclodextrin mimics of
                 $\alpha$-chymotrypsin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "8",
  pages =        "1038--1052",
  month =        dec,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100808",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1989:M,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "10",
  number =       "8",
  pages =        "fmi",
  month =        dec,
  year =         "1989",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540100801",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

%%% ====================================================================
%%% Cross-referenced entries and reviewed books must come last.  They
%%% are sorted by citation label.

@Book{Cooper:1977:MLE,
  author =       "James William Cooper",
  title =        "The minicomputer in the laboratory: with examples
                 using the {PDP-11}",
  publisher =    pub-WILEY,
  address =      pub-WILEY:adr,
  pages =        "xvii + 365",
  year =         "1977",
  ISBN =         "0-471-01883-X",
  ISBN-13 =      "978-0-471-01883-4",
  LCCN =         "QA76.6 .C653 1977",
  bibdate =      "Fri Nov 30 08:46:55 MST 2012",
  bibsource =    "fsz3950.oclc.org:210/WorldCat;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  URL =          "http://catalog.hathitrust.org/api/volumes/oclc/2524627.html",
  acknowledgement = ack-nhfb,
  subject =      "Minicomputers; Programming; PDP-11 (Computer);
                 Assembler language (Computer program language);
                 Mini-ordinateurs; Programmation; PDP-11 (Ordinateur);
                 Langage assembleur (Langage de programmation);
                 Microcomputers; Minicomputers; Programmeren
                 (computers); Natuurkunde",
}

@Book{Cooper:1980:IPS,
  author =       "James William Cooper",
  title =        "Introduction to {PASCAL} for scientists",
  publisher =    pub-WILEY,
  address =      pub-WILEY:adr,
  pages =        "xv + 260",
  year =         "1980",
  ISBN =         "0-471-08785-8",
  ISBN-13 =      "978-0-471-08785-4",
  LCCN =         "QA76.73.P2 C68",
  bibdate =      "Fri Nov 30 08:44:13 MST 2012",
  bibsource =    "fsz3950.oclc.org:210/WorldCat;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1980.bib",
  acknowledgement = ack-nhfb,
  subject =      "Pascal (Computer program language)",
}