%%% -*-BibTeX-*-
%%% ====================================================================
%%%  BibTeX-file{
%%%     author          = "Nelson H. F. Beebe",
%%%     version         = "1.04",
%%%     date            = "13 October 2017",
%%%     time            = "09:09:52 MDT",
%%%     filename        = "jcomputchem1990.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        = "34829 37444 139197 1534522",
%%%     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 1990--1999; other decades
%%%                        are covered in the companion bibliographies
%%%                        jcomputchem1980.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 1.04, the COMPLETE year coverage looked
%%%                        like this:
%%%
%%%                             1988 (   1)    1998 ( 162)    2008 (   0)
%%%                             1989 (   3)    1999 ( 154)    2009 (   0)
%%%                             1990 ( 137)    2000 (   1)    2010 (   0)
%%%                             1991 ( 157)    2001 (   0)    2011 (   0)
%%%                             1992 ( 141)    2002 (   0)    2012 (   0)
%%%                             1993 ( 177)    2003 (   1)    2013 (   0)
%%%                             1994 ( 141)    2004 (   0)    2014 (   0)
%%%                             1995 ( 144)    2005 (   0)    2015 (   1)
%%%                             1996 ( 162)    2006 (   0)
%%%                             1997 ( 170)    2007 (   0)
%%%
%%%                             Article:       1540
%%%                             Book:            10
%%%                             Proceedings:      2
%%%
%%%                             Total entries: 1552
%%%
%%%                        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
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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-ELLIS-HORWOOD       = "Ellis Horwood"}
@String{pub-ELLIS-HORWOOD:adr   = "New York, NY, USA"}

@String{pub-WI                  = "Wiley-In{\-}ter{\-}sci{\-}ence"}
@String{pub-WI:adr              = "New York, NY, USA"}

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

@String{pub-WORLD-SCI           = "World Scientific Publishing Co."}
@String{pub-WORLD-SCI:adr       = "Singapore; Philadelphia, PA, USA; River
                                    Edge, NJ, USA"}

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

@Article{Vos:1990:SMC,
  author =       "R. J. Vos and R. Hendriks and F. B. {Van
                 Duijneveldt}",
  title =        "{SCF}, {MP2}, and {CEPA-1} calculations on the
                 {OH\dottedbond{}O} hydrogen bonded complexes
                 {(H$_2$O)$_2$} and {(H$_2$O-H$_2$CO)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "1--18",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Auffinger:1990:HTA,
  author =       "P. Auffinger and G. Wipff",
  title =        "High temperature annealed molecular dynamics
                 simulations as a tool for conformational sampling.
                 {Application} to the bicyclic ``222'' cryptand",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "19--31",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Facelli:1990:CIL,
  author =       "Julio C. Facelli and David M. Grant and Thomas D.
                 Bouman and Aage E. Hansen",
  title =        "A comparison of the {IGLO} and {LORG} methods for the
                 calculations of nuclear magnetic shieldings",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "32--44",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shepard:1990:DCM,
  author =       "Ron Shepard",
  title =        "A data compression method applicable to first-order
                 convergent iterative procedures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "45--57",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stanton:1990:EAN,
  author =       "John F. Stanton and David E. Bernholdt",
  title =        "An empirically adjusted {Newton--Raphson} algorithm
                 for finding local minima on molecular potential energy
                 surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "58--63",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Teleman:1990:SFO,
  author =       "Olle Teleman",
  title =        "A stringent formulation of the overall rotational
                 diffusion in molecules and other flexible assemblies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "64--66",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Head:1990:POL,
  author =       "John D. Head",
  title =        "Partial optimization of large molecules and clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "67--75",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Saito:1990:HFE,
  author =       "Minoru Saito and Haruki Nakamura",
  title =        "Hydration free energy calculations by the acceptance
                 ratio method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "76--81",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kurtz:1990:CNO,
  author =       "Henry A. Kurtz and James J. P. Stewart and Kenneth M.
                 Dieter",
  title =        "Calculation of the nonlinear optical properties of
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "82--87",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:CLT,
  author =       "Leon F. Phillips",
  title =        "Calculation of {Langevin}-type capture rate constants
                 for rotating molecules with arbitrary interaction
                 potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "88--93",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kass:1990:HAC,
  author =       "Steven R. Kass",
  title =        "Hydrocarbon acidities calculated with {MINDO/3},
                 {MNDO}, and {AM1}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "94--104",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Augspurger:1990:GQM,
  author =       "Joseph D. Augspurger and Clifford E. Dykstra",
  title =        "General quantum mechanical operators. {An} open-ended
                 approach for one-electron integrals with {Gaussian}
                 bases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "105--111",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Murray:1990:EFM,
  author =       "Jane S. Murray and M. Edward Grice and Peter Politzer
                 and James R. Rabinowitz",
  title =        "Evaluation of a finite multipole expansion technique
                 for the computation of electrostatic potentials of
                 dibenzo-$p$-dioxins and related systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "112--120",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110114",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dudek:1990:PSP,
  author =       "Michael J. Dudek and Harold A. Scheraga",
  title =        "Protein structure prediction using a combination of
                 sequence homology and global energy minimization {I}.
                 {Global} energy minimization of surface loops",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "121--151",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110115",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Ma,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "1",
  pages =        "fmi",
  month =        jan,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ferenczy:1990:SAE,
  author =       "Gyorgy G. Ferenczy and Christopher A. Reynolds and W.
                 Graham Richards",
  title =        "Semiempirical {AM1} electrostatic potentials and {AM1}
                 electrostatic potential derived charges: a comparison
                 with ab initio values",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "159--169",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sola:1990:ISS,
  author =       "Miquel Sol{\`a} and Agust{\'\i} Lled{\'o}s and Miquel
                 Duran and Juan Bertr{\'a}n and Oscar N. Ventura",
  title =        "Ab initio study of substituent effect on the addition
                 of hydrogen fluoride to fluoroethylenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "170--180",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dappen:1990:CCA,
  author =       "Richard D{\"a}ppen and Heinrich R. Karfunkel and Frank
                 J. J. Leusen",
  title =        "Computational chemistry applied to the design of
                 chiral stationary phases for enantiomeric separation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "181--193",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Salzner:1990:NSP,
  author =       "U. Salzner and P. Otto and J. Ladik",
  title =        "Numerical solution of a partial differential equation
                 system describing chemical kinetics and diffusion in a
                 cell with the aid of compartmentalization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "194--204",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Imberty:1990:RPE,
  author =       "Anne Imberty and Vinh Tran and Serge P{\'e}rez",
  title =        "Relaxed potential energy surfaces of {$N$}-linked
                 oligosaccharides: the mannose-$\alpha (1 \rightarrow
                 3)$-mannose case",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "205--216",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zivkovic:1990:ECP,
  author =       "Tomislav P. {\v{Z}}ivkovi{\'c}",
  title =        "On the evaluation of the characteristic polynomial of
                 a chemical graph",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "217--222",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  note =         "See comment \cite{Balasubramanian:1991:CCP}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Muller:1990:EGP,
  author =       "W. R. M{\"u}ller and K. Szymanski and J. V. Knop and
                 S. Nikoli{\'c} and N. Trinajsti{\'c}",
  title =        "On the enumeration and generation of polyhex
                 hydrocarbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "223--235",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Noid:1990:MDS,
  author =       "D. W. Noid and B. G. Sumpter and B. Wunderlich and G.
                 A. Pfeffer",
  title =        "Molecular dynamics simulations of polymers: {Methods}
                 for optimal {Fortran} programming",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "236--241",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/fortran3.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Still:1990:ECV,
  author =       "Miron G. Still and L. B. Rogers",
  title =        "Effects of computational variations for determining
                 binding energies of diastereomeric complexes when using
                 {MM2}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "242--248",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:PPC,
  author =       "Rainer Glaser and Andrew Streitwieser",
  title =        "$\eta^5$-{P}- or $\eta^4$-{P}-coordination in apically
                 oxygenated phosphoranes? {An} ab initio study of
                 {PH$_4$O$^-$}, {PH$_4$O$^-$ $\cdot$ E (E = Li$^+$,
                 NH$_4^+$, and HF)} and related fluorinated
                 oxyphosphoranes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "249--264",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dunitz:1990:BRB,
  author =       "Jack D. Dunitz",
  title =        "Book Review: {{\booktitle{Distance geometry and
                 molecular conformation}}, by G. M. Crippen and T. F.
                 Havel, Research Studies Press, Taunton, England, John
                 Wiley and Sons, New York, 1988. pp. 541 + x pp. Price:
                 \$142.00}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "265--266",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:BRB,
  author =       "John F. Garst",
  title =        "Book Review: {{\booktitle{Alternate realities ---
                 mathematical models of nature and man}}, by John L.
                 Casti, Institute for Econometrics, Operations Research,
                 and System Theory, Technical University of Vienna, John
                 Wiley \& Sons, New York, 1989, xvii + 493 pp.
                 \$34.95}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "266--267",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Aa,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "268--268",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110214",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "2",
  pages =        "fmi",
  month =        mar,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990: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 phenolate ions in the gas phase
                 by means of {MINDO/3}, {MNDO}, and {AM1}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "269--290",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sordo:1990:TSA,
  author =       "T. L. Sordo and J. A. Sordo and R. Fl{\'o}rez",
  title =        "Theoretical study of adsorption of hydrocarbons on
                 graphite",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "291--296",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Woods:1990:DNA,
  author =       "Robert J. Woods and Maged Khalil and Wendy Pell and
                 Steven H. Moffat and Vedene H. {Smith Jr.}",
  title =        "Derivation of net atomic charges from molecular
                 electrostatic potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "297--310",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:VPC,
  author =       "Michael J. S. Dewar and Andrew J. Holder",
  title =        "On the validity of polarization and correlation
                 additivity in ab initio molecular orbital
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "311--313",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Goodfellow:1990:UPP,
  author =       "Julia M. Goodfellow and Douglas M. Jones and Roman A.
                 Laskowski and David S. Moss and Mansoor Saqi and
                 Narmada Thanki and Richard Westlake",
  title =        "Use of parallel processing in the study of protein.
                 {Ligand} binding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "314--325",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Yoshikawa:1990:MMC,
  author =       "Yuzo Yoshikawa",
  title =        "Molecular mechanics criterion for metal complex
                 formation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "326--335",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:FSD,
  author =       "Kenneth J. Miller",
  title =        "First and second derivative matrix elements for linear
                 and out-of-plane bending motion",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "336--345",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shen:1990:PEC,
  author =       "Jian Shen and Chung F. Wong and Shankar Subramaniam
                 and Thomas A. Albright and J. Andrew McCammon",
  title =        "Partial electrostatic charges for the active center of
                 {Cu}, {Zn} superoxide dismutase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "346--350",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lenz:1990:FFC,
  author =       "Terry G. Lenz and John D. Vaughan",
  title =        "Force field calculation of equilibrium thermodynamic
                 properties: {Diels--Alder} reaction of 1,3-butadiene
                 and ethylene and {Diels--Alder} dimerization of
                 1,3-butadiene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "351--360",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Breneman:1990:DAC,
  author =       "Curt M. Breneman and Kenneth B. Wiberg",
  title =        "Determining atom-centered monopoles from molecular
                 electrostatic potentials. {The} need for high sampling
                 density in formamide conformational analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "361--373",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Marchese:1990:CNB,
  author =       "Francis T. Marchese",
  title =        "Coordination numbers for biomolecular hydration: a
                 quantitative method based on pattern recognition
                 analysis of {Monte Carlo} simulations of aqueous
                 solutions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "374--381",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110312",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Poland:1990:USI,
  author =       "Douglas Poland",
  title =        "On the use of series to integrate rate equations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "382--395",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110313",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Galiatsatos:1990:EFL,
  author =       "V. Galiatsatos and Wayne L. Mattice",
  title =        "Efficient formulation of the large generator matrices
                 required for computation of the higher moments, and
                 mixed moments, of conformation-dependent properties of
                 chain molecules with independent bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "396--400",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110314",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:CEF,
  author =       "M. E. Davis and J. A. McCammon",
  title =        "Calculating electrostatic forces from grid-calculated
                 potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "401--409",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110315",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Christiansen:1990:BRB,
  author =       "Phillip Christiansen",
  title =        "Book Review: {{\booktitle{Methods in computational
                 chemistry}}, volume II, edited by Stephen Wilson,
                 Plenum Press, New York, 1988}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "410--410",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110316",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "3",
  pages =        "fmi",
  month =        apr,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jaime:1990:MCM,
  author =       "Carlos Jaime",
  title =        "{MM2}' calculations on methylenecyclohexane,
                 methylenecyclopentane, and cyclopentane. {Pitfalls} in
                 the two-bond drive technique: {How} large should the
                 ring be?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "411--415",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Luque:1990:CSM,
  author =       "F. J. Luque and F. Illas and M. Orozco",
  title =        "Comparative study of the molecular electrostatic
                 potential obtained from different wavefunctions.
                 {Reliability} of the semiempirical {MNDO}
                 wavefunction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "416--430",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Besler:1990:ACD,
  author =       "Brent H. Besler and Kenneth M. {Merz Jr.} and Peter A.
                 Kollman",
  title =        "Atomic charges derived from semiempirical methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "431--439",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mohamadi:1990:MIS,
  author =       "Fariborz Mohamadi and Nigel G. J. Richards and Wayne
                 C. Guida and Rob Liskamp and Mark Lipton and Craig
                 Caufield and George Chang and Thomas Hendrickson and W.
                 Clark Still",
  title =        "{Macromodel} --- an integrated software system for
                 modeling organic and bioorganic molecules using
                 molecular mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "440--467",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:VSM,
  author =       "Kenneth D. Gibson and Harold A. Scheraga",
  title =        "Variable step molecular dynamics: an exploratory
                 technique for peptides with fixed geometry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "468--486",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:DPF,
  author =       "Kenneth D. Gibson and Harold A. Scheraga",
  title =        "Dynamics of peptides with fixed geometry: {Kinetic}
                 energy terms and potential energy derivatives as
                 functions of dihedral angles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "487--492",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:SAC,
  author =       "Stelian Grigoras",
  title =        "A structural approach to calculate physical properties
                 of pure organic substances: the critical temperature,
                 critical volume and related properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "493--510",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kulver:1990:FEC,
  author =       "Robert Kulver",
  title =        "Free energy calculation of a soft sphere solid using
                 an adaptive, importance sampling {Monte Carlo}
                 algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "511--517",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hansen:1990:EBS,
  author =       "Lillian M. Hansen and Dennis S. Marynick",
  title =        "Extended basis sets for the transition metals yttrium
                 through cadmium",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "518--523",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Katagi:1990:TSA,
  author =       "Toshiyuki Katagi",
  title =        "Theoretical studies on the alkaline hydrolysis of
                 {$N$}-methylcarbamates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "524--530",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Welsh:1990:MMS,
  author =       "William J. Welsh and Vivian Cody",
  title =        "Molecular modeling studies of novel heteroarotinoids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "531--540",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110412",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:CCA,
  author =       "Michael J. S. Dewar and Eamonn F. Healy and Andrew J.
                 Holder and Yate-Ching Yuan",
  title =        "Comments on a comparison of {AM1} with the recently
                 developed {PM3} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "541--542",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110413",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  note =         "See reply \cite{Stewart:1990:RCC}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stewart:1990:RCC,
  author =       "James J. P. Stewart",
  title =        "Reply to {``Comments on a comparison of AM1 with the
                 recently developed PM3 method''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "543--544",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110414",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  note =         "See \cite{Dewar:1990:CCA}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1990:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "4",
  pages =        "fmi",
  month =        may,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ramasesha:1990:NAS,
  author =       "S. Ramasesha",
  title =        "A new algorithm for solving large inhomogeneous linear
                 system of algebraic equations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "545--547",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Grundler:1990:HMS,
  author =       "W. Gr{\"u}ndler and T. Steinke and P. Walther",
  title =        "{H/He} molecules in strong electric fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "548--559",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110503",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Derreumaux:1990:VMF,
  author =       "Philippe Derreumaux and G{\'e}rard Vergoten and
                 Philippe Lagant",
  title =        "A vibrational molecular force field of model compounds
                 with biological interest. {I}. {Harmonic} dynamics of
                 crystalline urea at 123 {K}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "560--568",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ramos:1990:ESH,
  author =       "Mozart N. Ramos and Ben{\'\i}cio de B. Neto",
  title =        "Electronic structure and hypolipidemic activity of
                 phthalimide and related compounds. {A QSAR} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "569--572",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:SEL,
  author =       "Anne-Marie Sapse and Duli C. Jain and Denyse {De Gale}
                 and T. C. Wu",
  title =        "Solvent effect and librational entropy calculations on
                 {$N$}-acetylalanylglycine amide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "573--575",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110506",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tolosa:1990:OCC,
  author =       "S. Tolosa and J. J. Esperilla and F. J. Olivares del
                 Valle",
  title =        "Overestimation of the coupling component in the {CP}
                 technique. {Application} of the indirect counterpoise
                 correction to the {H$_2$O\dottedbond{}HF}
                 hydrogen-bonded system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "576--588",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:CGC,
  author =       "Xiaoyu Liu and K. Balasubramanian",
  title =        "Computer generation of character tables of generalized
                 wreath product groups",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "589--602",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:CEP,
  author =       "R. J. Zauhar and R. S. Morgan",
  title =        "Computing the electric potential of biomolecules:
                 {Application} of a new method of molecular surface
                 triangulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "603--622",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110509",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:EBS,
  author =       "C. W. Bock and Y. N. Panchenko and V. I. Pupyshev",
  title =        "Effect of basic set quality and electron correlation
                 on the scale factors of a harmonic force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "623--628",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110510",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Krishna:1990:PDC,
  author =       "M. V. Rama Krishna",
  title =        "On proper dissociation configurations of a molecule",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "629--635",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110511",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Earl:1990:ADI,
  author =       "Edward Earl",
  title =        "Adaptation of {D$_{2h}$} ab initio computer code to
                 higher-symmetry point groups",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "636--643",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110512",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Welsh:1990:AMO,
  author =       "William J. Welsh",
  title =        "{AM1} molecular orbital studies of the structures,
                 conformations, protonation energies, and electronic
                 properties of triazine dihydrofolate reductase
                 inhibitors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "644--653",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110513",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Momany:1990:UCD,
  author =       "Frank A. Momany and Valentine J. Klimkowski and Lothar
                 Sch{\"a}fer",
  title =        "On the use of conformationally dependent geometry
                 trends from ab initio dipeptide studies to refine
                 potentials for the empirical force field {CHARMM}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "654--662",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110514",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Me,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "5",
  pages =        "fmi",
  month =        jun,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:DIT,
  author =       "Rainer Glaser",
  title =        "Diazonium ions. {Topological} electron density
                 analysis of cyclopropeniumyldiazonium dications and of
                 their stability toward dediazoniation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "6",
  pages =        "663--679",
  month =        jul,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110602",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Leach:1990:AAI,
  author =       "Andrew R. Leach and Keith Prout and Daniel P. Dolata",
  title =        "The application of {Artificial Intelligence} to the
                 conformational analysis of strained molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "6",
  pages =        "680--693",
  month =        jul,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110603",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Baumer:1990:NMC,
  author =       "Luca Baumer and Giordano Sala and Guido Sello",
  title =        "A new method for the calculation of atomic and local
                 hardness",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "6",
  pages =        "694--699",
  month =        jul,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110604",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Field:1990:CQM,
  author =       "Martin J. Field and Paul A. Bash and Martin Karplus",
  title =        "A combined quantum mechanical and molecular mechanical
                 potential for molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "6",
  pages =        "700--733",
  month =        jul,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110605",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:DAM,
  author =       "L. Carballeira and A. J. Pereiras and M. A. Rios",
  title =        "Design and application of a molecular mechanics force
                 field for alkyl iodides including an electrostatic
                 polarization model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "6",
  pages =        "734--742",
  month =        jul,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110606",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:SIR,
  author =       "Alice Chung-Phillips and Thomas A. Stevenson",
  title =        "Simulations of internal rotation potential energies
                 for substituted ethanes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "6",
  pages =        "743--753",
  month =        jul,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110607",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sellers:1990:IPO,
  author =       "Harrell Sellers",
  title =        "On the interaction of palladium with olefinic
                 systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "6",
  pages =        "754--763",
  month =        jul,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110608",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Mf,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "6",
  pages =        "fmi",
  month =        jul,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110601",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Krol:1990:AEI,
  author =       "Maarten C. Krol and Cornelis J. M. Huige and Cornelis
                 Altona",
  title =        "The anomeric effect: {Ab}-initio studies on molecules
                 of the type {X CH$_2$O CH$_3$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "7",
  pages =        "765--790",
  month =        aug,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110702",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:MAB,
  author =       "Peter L. Cummins and Jill E. Gready",
  title =        "Mechanistic aspects of biological redox reactions
                 involving {NADH 2}: a combined semiempirical and ab
                 initio study of hydride-ion transfer between the {NADH}
                 analogue, 1-methyl-dihydronicotinamide, and folate and
                 dihydrofolate analogue substrates of dihydrofolate
                 reductase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "7",
  pages =        "791--804",
  month =        aug,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110703",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Catasti:1990:PES,
  author =       "Paolo Catasti and Enrico Carrara and Claudio
                 Nicolini",
  title =        "{Pepto}: an expert system for automatic peak
                 assignment of two-dimensional nuclear magnetic
                 resonance spectra of proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "7",
  pages =        "805--818",
  month =        aug,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110704",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Badertscher:1990:CAP,
  author =       "Martin Badertscher and Stefano Musso and Martin Welti
                 and Ern{\"o} Pretsch and Takuya Maruizumi and Tae-kyu
                 Ha",
  title =        "Combined application of pair potentials and the {MM2}
                 force field for the modeling of ionophores",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "7",
  pages =        "819--828",
  month =        aug,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110705",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:CGD,
  author =       "K. Balasubramanian",
  title =        "Computer generation of distance polynomials of
                 graphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "7",
  pages =        "829--836",
  month =        aug,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110706",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stibor:1990:MSH,
  author =       "Ivan Stibor and Petr Hol{\'y} and Pavel Hobza and Petr
                 {\v{C}}{\'a}rsky",
  title =        "{MM2} study of
                 20-hydroxy-4,7,13,16-tetraoxa-1,10-diazabicyclo [8,8,3]
                 heneicosane and its formation controlled by hydrogen
                 bonding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "7",
  pages =        "837--847",
  month =        aug,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110707",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:MMMa,
  author =       "Norman L. Allinger and Fanbing Li and Liqun Yan",
  title =        "Molecular mechanics. {The} {MM3} force field for
                 alkenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "7",
  pages =        "848--867",
  month =        aug,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110708",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:MMMb,
  author =       "Norman L. Allinger and Fanbing Li and Liqun Yan and
                 Julia C. Tai",
  title =        "Molecular mechanics {(MM3)} calculations on conjugated
                 hydrocarbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "7",
  pages =        "868--895",
  month =        aug,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110709",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bauld:1990:TRP,
  author =       "Nathan L. Bauld",
  title =        "The theoretical reaction path for the cation radical
                 vinylcyclobutane rearrangement: a concerted {SR} path",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "7",
  pages =        "896--898",
  month =        aug,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110710",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Mg,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "7",
  pages =        "fmi",
  month =        aug,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110701",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tratch:1990:CMA,
  author =       "S. S. Tratch and M. I. Stankevitch and N. S. Zefirov",
  title =        "Combinatorial models and algorithms in chemistry.
                 {The} expanded {Wiener} number --- a novel topological
                 index",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "899--908",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110802",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Orozco:1990:UAM,
  author =       "M. Orozco and F. J. Luque",
  title =        "On the use of {AM1} and {MNDO} wave functions to
                 compute accurate electrostatic charges",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "909--923",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110803",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Musolino:1990:ESP,
  author =       "V. Musolino and M. Toscano and N. Russo",
  title =        "Electronic structure and photoelectron spectra of
                 {Sb$_2$} and {Sb$_4$} from local-spin-density
                 calculations. {Model} potential for {Sb}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "924--929",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110804",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alagona:1990:EDF,
  author =       "Giuliano Alagona and Caterina Ghio",
  title =        "The effect of diffuse functions on minimal basis set
                 superposition errors for {H}-bonded dimers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "930--942",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110805",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Straatsma:1990:AVG,
  author =       "T. P. Straatsma and J. A. McCammon",
  title =        "{ARGOS}, a vectorized general molecular dynamics
                 program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "943--951",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110806",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Leonard:1990:MMP,
  author =       "Joseph M. Leonard and William P. Ashman",
  title =        "Molecular mechanics parameterization: {Bond} lengths
                 and angles for nitrogen and phosphorus containing
                 compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "952--957",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110807",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Briggs:1990:MCS,
  author =       "James M. Briggs and Tooru Matsui and William L.
                 Jorgensen",
  title =        "{Monte Carlo} simulations of liquid alkyl ethers with
                 the {OPLS} potential functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "958--971",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110808",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Augspurger:1990:COE,
  author =       "Joseph D. Augspurger and David E. Bernholdt and
                 Clifford E. Dykstra",
  title =        "Concise, open-ended implementation of {Rys} polynomial
                 evaluation of two-{Electron} integrals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "972--977",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110809",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gruschus:1990:PCM,
  author =       "James M. Gruschus and Atsuo Kuki",
  title =        "Partial charges by multipole constraint. {Application}
                 to the amino acids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "978--993",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110810",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hansen:1990:FEP,
  author =       "Lillian M. Hansen and Peter A. Kollman",
  title =        "Free energy perturbation calculations on models of
                 active sites: {Applications} to adenosine deaminase
                 inhibitors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "994--1002",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110811",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shen:1990:HSS,
  author =       "Jian Shen and Chung F. Wong and J. Andrew McCammon",
  title =        "Hydration of superoxide studied by molecular dynamics
                 simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "1003--1008",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110812",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Mh,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "8",
  pages =        "fmi",
  month =        sep,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110801",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Karaman:1990:CAS,
  author =       "Rafik Karaman and Jun-Tsu Luke Huang and James L.
                 Fry",
  title =        "Correlation of the acidity of substituted phenols,
                 anilines, and benzoic acids calculated by {MNDO},
                 {AM1}, and {PM3} with {Hammett}-type substituent
                 constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1009--1016",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110902",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:TAE,
  author =       "Javier Fern{\"a}ndez Sanz and Alain Dargelos",
  title =        "Theoretical analysis of the electronic spectrum of
                 {GeH$_4$} from ab initio {CI} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1017--1020",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110903",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:DAC,
  author =       "Hans-Joachim B{\"o}hm and Gerhard Klebe and Thomas
                 Lorenz and Thomas Mietzner and Lorenz Siggel",
  title =        "Different approaches to conformational analysis: a
                 comparison of completeness, efficiency, and reliability
                 based on the study of a nine-membered lactam",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1021--1028",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110904",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kaupp:1990:PCM,
  author =       "M. Kaupp and H. Stoll and H. Preuss",
  title =        "Pseudopotential calculations for methyl compounds of
                 zinc and magnesium",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1029--1037",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110905",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alagona:1990:CSI,
  author =       "Giuliano Alagona and Caterina Ghio and P{\'e}ter Nagy
                 and K{\'a}lm{\'a}n Simon and G{\'a}bor
                 N{\'a}ray-Szabo",
  title =        "Comparative study of imidazole hydration: ab initio
                 and electrostatic calculations vs. {Cambridge
                 Structural Database} analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1038--1046",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110906",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:GID,
  author =       "Juan Luis Pascual-Ahuir and Estanislao Silla",
  title =        "{GEPOL}: an improved description of molecular
                 surfaces. {I}. {Building} the spherical surface set",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1047--1060",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110907",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:MMC,
  author =       "David M. Ferguson and Douglas J. Raber",
  title =        "Molecular mechanics calculations of several lanthanide
                 complexes: an application of the random incremental
                 pulse search",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1061--1071",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110908",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Roszak:1990:IMA,
  author =       "S. Roszak and P. C. Hariharan and Joyce J. Kaufman",
  title =        "An ab initio method for approximation of the frozen
                 molecular fragment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1072--1075",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110909",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Roszak:1990:MCC,
  author =       "S. Roszak and P. C. Hariharan and Joyce J. Kaufman and
                 W. S. Koski",
  title =        "{MRD--CI} calculations of proton affinity within the
                 ab initio method for approximation of the frozen
                 molecular fragment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1076--1079",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110910",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Yoon:1990:BEM,
  author =       "Byung Jun Yoon and A. M. Lenhoff",
  title =        "A boundary element method for molecular electrostatics
                 with electrolyte effects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1080--1086",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110911",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:MMS,
  author =       "Richard D. Gilliom and Gerald L. Stoner",
  title =        "Molecular mechanics study of myelin basic protein
                 peptide 87-118: {Some} local energy minima",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1087--1093",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110912",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Katagi:1990:ASA,
  author =       "Toshiyuki Katagi",
  title =        "{AM1} study of acid-catalyzed hydrolysis of maleamic
                 (4-amino-4-oxo-2-butenoic) acids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1094--1100",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110913",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Agrafiotis:1990:PNP,
  author =       "Dimitris K. Agrafiotis and Brian Tansy and Andrew
                 Streitwieser",
  title =        "{PRODEN}: a new program for calculating integrated
                 projected populations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1101--1110",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110914",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Villar:1990:CSC,
  author =       "Hugo O. Villar and Gilda H. Loew",
  title =        "A conformational study of cocaine and its
                 diastereomers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "1111--1118",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110915",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Mi,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "9",
  pages =        "fmi",
  month =        oct,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540110901",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:TSI,
  author =       "Ikchoon Lee and Chang Kon Kim",
  title =        "Theoretical studies on the intramolecular cyclization
                 of alkyl halide anions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1119--1124",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111002",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:IEF,
  author =       "Jan L. M. Dillen",
  title =        "An improved empirical force field for saturated
                 hydrocarbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1125--1138",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111003",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Burt:1990:AMS,
  author =       "Catherine Burt and W. Graham Richards and Philip
                 Huxley",
  title =        "The application of molecular similarity calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1139--1146",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111004",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hofmann:1990:CNU,
  author =       "Heinz Hofmann and Elke H{\"u}nsele and Timothy Clark",
  title =        "A cautionary note on the use of the frozen-core
                 approximation for correlation energy calculations
                 involving alkali metals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1147--1150",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111005",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Covick:1990:FIT,
  author =       "Lawrence A. Covick and Kenneth M. Sando",
  title =        "Four-Index transformation on distributed-memory
                 parallel computers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1151--1159",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111006",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Paolini:1990:BOB,
  author =       "John P. Paolini",
  title =        "The bond order--bond length relationship",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1160--1163",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111007",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{vanLenthe:1990:SSM,
  author =       "Johan H. van Lenthe and Peter Pulay",
  title =        "A space-saving modification of {Davidson}'s
                 eigenvector algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1164--1168",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111008",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kitchen:1990:CED,
  author =       "Douglas B. Kitchen and Fumio Hirata and John D.
                 Westbrook and Ronald Levy and David Kofke and Martin
                 Yarmush",
  title =        "Conserving energy during molecular dynamics
                 simulations of water, proteins, and proteins in water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1169--1180",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111009",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Charifson:1990:CMM,
  author =       "Paul S. Charifson and Richard G. Hiskey and Lee G.
                 Pedersen",
  title =        "Construction and molecular modeling of phospholipid
                 surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1181--1186",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111010",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kearsley:1990:ASS,
  author =       "Simon K. Kearsley",
  title =        "An algorithm for the simultaneous superposition of a
                 structural series",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1187--1192",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111011",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Leach:1990:ACA,
  author =       "Andrew R. Leach and Keith Prout",
  title =        "Automated conformational analysis: {Directed}
                 conformational search using the {A*} algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1193--1205",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111012",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Binning:1990:CCB,
  author =       "R. C. {Binning Jr.} and L. A. Curtiss",
  title =        "Compact contracted basis sets for third-row atoms:
                 {Ga--Kr}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1206--1216",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111013",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mitchell:1990:NNH,
  author =       "John B. O. Mitchell and Sarah L. Price",
  title =        "The nature of the {N\bond{}H\dottedbond{}O\bond{}C}
                 hydrogen bond: an intermolecular perturbation theory
                 study of the formamide\slash formaldehyde complex",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1217--1233",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111014",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dinur:1990:NDT,
  author =       "U. Dinur and A. T. Hagler",
  title =        "A novel decomposition of torsional potentials into
                 pairwise interactions: a study of energy second
                 derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1234--1246",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111015",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Ab,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "1247--1247",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111016",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1990:Mj,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "11",
  number =       "10",
  pages =        "fmi",
  month =        nov,
  year =         "1990",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540111001",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bruning:1991:EIH,
  author =       "H. Bruning and D. Feil",
  title =        "Electrostatic interactions in host-guest complexes 2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "1--8",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hobza:1991:ILA,
  author =       "Pavel Hobza and Dana Nachtigallov{\'a} and
                 Zden{\u{e}}k Havlas and Petr Malo{\u{n}} and Jaroslav
                 {\v{S}}ponar",
  title =        "Interaction of {Lysine-Alanine-Alanine} tripeptide
                 with a fragment of {DNA}: an empirical potential
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "9--16",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:TEH,
  author =       "Walter M. F. Fabian",
  title =        "Tautomeric equilibria of heterocyclic molecules. {A}
                 test of the semiempirical {AM1} and {MNDO-PM3}
                 methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "17--35",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fortunelli:1991:SRP,
  author =       "Alessandro Fortunelli and Oriano Salvetti",
  title =        "A simplified representation of the potential produced
                 by {Gaussian} charge distributions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "36--41",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Boudon:1991:FEC,
  author =       "St{\'e}phane Boudon and Georges Wipff",
  title =        "Free energy calculations involving {NH$_4^+$} in
                 water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "42--51",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:CCM,
  author =       "J. M. L. Martin and J. P. Fran{\c{c}}ois and R.
                 Gijbels",
  title =        "A critical comparison of {MINDO/3}, {MNDO}, {AM1}, and
                 {PM3} for a model problem: {Carbon} clusters
                 {C$_2$--C$_{10}$}. {An} ad hoc reparametrization of
                 {MNDO} well suited for the accurate prediction of their
                 spectroscopic constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "52--70",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Elvingson:1991:GBD,
  author =       "Christer Elvingson",
  title =        "A general {Brownian} dynamics simulation program for
                 biopolymer dynamics and its implementation on a vector
                 computer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "71--77",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fernandez:1991:MMM,
  author =       "Berta Fern{\'a}ndez and Miguel A. R{\'\i}os and
                 Lu{\'\i}s Carballeira",
  title =        "Molecular mechanics {(MM2)} and conformational
                 analysis of compounds with {N\bond{}C\bond{}O} units.
                 {Parametrization} of the force field and anomeric
                 effect",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "78--90",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dinur:1991:FRA,
  author =       "Uri Dinur",
  title =        "Force related atomic multipoles in planar molecules.
                 {Derivation} of atomic quadrupole and octupole
                 moments",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "91--105",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:CEW,
  author =       "K. Balasubramanian",
  title =        "Computer enumeration of walks on directed graphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "106--112",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Al-Laham:1991:ISA,
  author =       "Mohammad A. Al-Laham and G. A. Petersson and Paul
                 Haake",
  title =        "Ab initio study of ascorbic acid conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "113--118",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Boehm:1991:ICS,
  author =       "Randall C. Boehm and Lawrence L. Lohr",
  title =        "Ab initio characterization of several states of
                 nitroxylium {(NO)}. {Comparison} of fragmentation
                 energies of nitroxylium, nitroxyl {(NO$_3$)}, and
                 nitrate",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "119--125",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gano:1991:EPA,
  author =       "James E. Gano and E. Jean Jacob and Rebecca Roesner",
  title =        "Evaluation of {PM3}, {AM1}, and {MNDO} for calculation
                 of higher energy ionization potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "126--134",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120114",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:TCS,
  author =       "Tomoko Sotomatsu and Yoshiyuki Murata and Toshio
                 Fujita",
  title =        "Theoretical calculation of the steric effects of ortho
                 substituents by the {AM1} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "135--138",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120115",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:BRB,
  author =       "Paul G. Mezey",
  title =        "Book Review: {{\booktitle{Topological methods in
                 chemistry}}, by R. E. Merrifield and H. E. Simmons,
                 Wiley Interscience, New York, 1989. pp. 233 + ix pp.
                 Price: \$35.00}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "139--139",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120116",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Ma,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "1",
  pages =        "fmi",
  month =        jan,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cavasotto:1991:EEE,
  author =       "C. N. Cavasotto and C. G. Giribet and M. C. Ruiz de
                 Az{\'u}a and R. H. Contreras",
  title =        "Exo-exo and endo-endo vicinal proton spin-spin
                 coupling constants in norbornane and norbornene. {An
                 IPPP-CLOPPA} analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "141--146",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fritsch:1991:MMD,
  author =       "V. Fritsch and E. Westhof",
  title =        "Minimization and molecular dynamics studies of
                 guanosine and {Z-DNA} modified by
                 {$N$}-2-acetylaminofluorene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "147--166",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Potter:1991:GOS,
  author =       "T. P{\"o}tter and M. Klessinger",
  title =        "Geometry optimization in semiempirical {SCF--MO--CI}
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "167--171",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Scano:1991:CSM,
  author =       "P. Scano and C. Thomson",
  title =        "Comparison of semiempirical {MO} methods applied to
                 large molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "172--174",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Skeel:1991:MDS,
  author =       "Robert D. Skeel",
  title =        "Macromolecular dynamics on a shared-memory
                 multiprocessor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "175--179",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:SEF,
  author =       "D. H. Gregory and J. T. Gerig",
  title =        "Structural effects of fluorine substitution in
                 proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "180--185",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:MFF,
  author =       "Jenn-Huei Lii and Norman L. Allinger",
  title =        "The {MM3} force field for amides, polypeptides and
                 proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "186--199",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gundertofte:1991:CCE,
  author =       "Klaus Gundertofte and Jonas Palm and Ingrid Pettersson
                 and Anders Stamvik",
  title =        "A comparison of conformational energies calculated by
                 molecular mechanics ({MM2(85)}, {Sybyl 5.1}, {Sybyl
                 5.21}, and {ChemX}) and semiempirical ({AM1} and {PM3})
                 methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "200--208",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{ODonnell:1991:GAA,
  author =       "T. J. O'Donnell and Shashidhar N. Rao and Konrad
                 Koehler and Yvonne C. Martin and Beverly Eccles",
  title =        "A general approach for atom-type assignment and the
                 interconversion of molecular structure files",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "209--214",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wong:1991:TEI,
  author =       "M. W. Wong and G. Corongiu and E. Clementi",
  title =        "Two-electron integral evaluation for uncontracted
                 geometrical-type {Gaussian} functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "215--219",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Walker:1991:CSC,
  author =       "P. Duane Walker and Gustavo A. Arteca and Paul G.
                 Mezey",
  title =        "A complete shape characterization for molecular charge
                 densities represented by {Gaussian}-type functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "220--230",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Overill:1991:TTN,
  author =       "Richard E. Overill",
  title =        "Towards the truly nonempirical computation of
                 hyperfine interactions: a contribution to the debate on
                 the $t$-butyl radical",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "231--236",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Blanco:1991:MSG,
  author =       "Mario Blanco",
  title =        "Molecular silverware. {I}. {General} solutions to
                 excluded volume constrained problems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "237--247",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120214",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:CCP,
  author =       "K. Balasubramanian",
  title =        "Comments on the characteristic polynomial of a graph",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "248--253",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120215",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  note =         "See \cite{Zivkovic:1990:ECP}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rao:1991:PRI,
  author =       "P. S. Rao and R. J. McEachern and J. A. Weil",
  title =        "On a proposed radiation-induced polaronic hole in
                 silicon dioxide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "254--265",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120216",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Truhlar:1991:SAV,
  author =       "Donald G. Truhlar",
  title =        "A simple approximation for the vibrational partition
                 function of a hindered internal rotation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "266--270",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120217",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mitchell:1991:FED,
  author =       "Michael J. Mitchell and J. Andrew McCammon",
  title =        "Free energy difference calculations by thermodynamic
                 integration: {Difficulties} in obtaining a precise
                 value",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "271--275",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120218",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Farazdel:1991:DMC,
  author =       "Abbas Farazdel and Michel Dupuis",
  title =        "On the determination of the minimum on the crossing
                 seam of two potential energy surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "276--282",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120219",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "2",
  pages =        "fmi",
  month =        mar,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pla:1991:OMP,
  author =       "F. Perez Pla and J. J. Baeza Baeza and G. Ramis Ramos
                 and J. Palou",
  title =        "{OPKINE}, a multipurpose program for kinetics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "283--291",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Forster:1991:CCM,
  author =       "Mark J. Forster",
  title =        "Comparison of compuational methods for simulating
                 nuclear {Overhauser} effects in {NMR} spectroscopy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "292--300",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:IGO,
  author =       "Rosanna Bonaccorsi and Roberto Cammi and Jacopo
                 Tomasi",
  title =        "On the ab initio geometry optimization of molecular
                 solutes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "301--309",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zimmermann:1991:OAP,
  author =       "Karel Zimmermann",
  title =        "{ORAL}: {All} purpose molecular mechanics simulator
                 and energy minimizer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "310--319",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:OPS,
  author =       "James J. P. Stewart",
  title =        "Optimization of parameters for semiempirical methods.
                 {III Extension} of {PM3} to {Be}, {Mg}, {Zn}, {Ga},
                 {Ge}, {As}, {Se}, {Cd}, {In}, {Sn}, {Sb}, {Te}, {Hg},
                 {Tl}, {Pb}, and {Bi}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "320--341",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wilson:1991:ASA,
  author =       "Stephen R. Wilson and Weili Cui and Jules W. Moskowitz
                 and Kevin E. Schmidt",
  title =        "Applications of simulated annealing to the
                 conformational analysis of flexible molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "342--349",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:HSA,
  author =       "Larry P. Davis and Larry W. Burggraf and Donn M.
                 Storch",
  title =        "Hydration of small anions: {Calculations} by the {AM1}
                 semiempirical method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "350--358",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kitao:1991:CDP,
  author =       "Akio Kitao and Nobuhiro G{\=o}",
  title =        "Conformational dynamics of polypeptides and proteins
                 in the dihedral angle space and in the {Cartesian}
                 coordinate space: {Normal} mode analysis of
                 deca-alanine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "359--368",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:SMC,
  author =       "John Mullay",
  title =        "A simple method for calculating atomic charges in
                 charged molecular systems of biochemical interest",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "369--375",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lu:1991:POM,
  author =       "Da-Hong Lu and Meishan Zhao and Donald G. Truhlar",
  title =        "Projection operator method for geometry optimization
                 with constraints",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "376--384",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Palmo:1991:CMM,
  author =       "K. Palm{\"o} and L.-O. Pietil{\"a} and S. Krimm",
  title =        "Construction of molecular mechanics energy functions
                 by mathematical transformation of ab initio force
                 fields and structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "385--390",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120312",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dumont:1991:MMC,
  author =       "Randall S. Dumont",
  title =        "A {Metropolis Monte Carlo} method for computing
                 microcanonical statistical rate constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "391--401",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120313",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kundrot:1991:ACE,
  author =       "Craig E. Kundrot and Jay W. Ponder and Frederic M.
                 Richards",
  title =        "Algorithms for calculating excluded volume and its
                 derivatives as a function of molecular conformation and
                 their use in energy minimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "402--409",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120314",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Carlacci:1991:NDE,
  author =       "Louis Carlacci and Kuo-Chen Chou",
  title =        "New development on energetic approach to the packing
                 in proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "410--415",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120315",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "3",
  pages =        "fmi",
  month =        apr,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:CSC,
  author =       "W. S. Verwoerd and K. Weimer",
  title =        "Comparison of semiempirical calculations for silicon
                 compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "4",
  pages =        "417--420",
  month =        may,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jensen:1991:SUM,
  author =       "Jan H. Jensen and Mark S. Gordon",
  title =        "Splicing {I}: {Using} mixed basis sets in ab initio
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "4",
  pages =        "421--426",
  month =        may,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:MMM,
  author =       "Petko M. Ivanov and Tatyana G. Momchilova and Ivan G.
                 Pojarlieff",
  title =        "Molecular mechanics {(MM)} and {MM-EHMO}
                 conformational analysis of the diastereoisomers of
                 3-amino-1,2,3-triphenyl-1-propyl chloride",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "4",
  pages =        "427--434",
  month =        may,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Nicholls:1991:RFD,
  author =       "Anthony Nicholls and Barry Honig",
  title =        "A rapid finite difference algorithm, utilizing
                 successive over-relaxation to solve the
                 {Poisson--Boltzmann} equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "4",
  pages =        "435--445",
  month =        may,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{McEachern:1991:ICC,
  author =       "R. J. McEachern and P. S. Rao and J. A. Weil",
  title =        "Ab initio calculations on {CO$_4$} centers in silicon
                 dioxide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "4",
  pages =        "446--453",
  month =        may,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sharp:1991:ISI,
  author =       "Kim Sharp",
  title =        "Incorporating solvent and ion screening into molecular
                 dynamics using the finite-difference
                 {Poisson--Boltzmann} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "4",
  pages =        "454--468",
  month =        may,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dinur:1991:AMP,
  author =       "Uri Dinur",
  title =        "Atomic multipoles and perpendicular electrostatic
                 forces in diatomic and planar molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "4",
  pages =        "469--486",
  month =        may,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Karna:1991:FDN,
  author =       "S. P. Karna and M. Dupuis",
  title =        "Frequency dependent nonlinear optical properties of
                 molecules: {Formulation} and implementation in the
                 {HONDO} program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "4",
  pages =        "487--504",
  month =        may,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Palmer:1991:SGC,
  author =       "Kathleen A. Palmer and Harold A. Scheraga",
  title =        "Standard-geometry chains fitted to {X}-ray derived
                 structures: {Validation} of the rigid-geometry
                 approximation. {I}. {Chain} closure through a limited
                 search of ``loop'' conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "4",
  pages =        "505--526",
  month =        may,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "4",
  pages =        "fmi",
  month =        may,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Diudea:1991:MTI,
  author =       "Mircea V. Diudea and Ovidiu Minailiuc and Alexandru T.
                 Balaban",
  title =        "Molecular topology. {IV}. {Regressive} vertex degrees
                 (new graph invariants) and derived topological
                 indices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "527--535",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Karaman:1991:CST,
  author =       "Rafik Karaman and Jun-Tsu Luke Huang and James L.
                 Fry",
  title =        "Correlation of singlet-triplet gaps for aryl carbenes
                 calculated by {MINDO/3}, {MNDO}, {AM1}, and {PM3} with
                 {Hammett}-type substituent constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "536--545",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120503",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:CSB,
  author =       "D. B. Chesnut and D. W. Wright",
  title =        "Chemical shift bond derivatives for molecules
                 containing first-row atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "546--559",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Frye:1991:HCM,
  author =       "D. Frye and A. Preiskorn and E. Clementi",
  title =        "The {Hylleraas--CI} method in molecular calculations.
                 {III}. {Implementation} and numerical verification of a
                 three-electron many-center theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "560--564",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Smith:1991:CPX,
  author =       "Brian J. Smith and Colin J. Marsden",
  title =        "Conformational preferences of {XONO$_2$} systems {(X =
                 H, F, Cl, CH$_3$)} from ab initio techniques",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "565--574",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120506",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:IHF,
  author =       "R. J. Zauhar",
  title =        "The incorporation of hydration forces determined by
                 continuum electrostatics into molecular mechanics
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "575--583",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Khalil:1991:EIM,
  author =       "Maged Khalil and Robert J. Woods and Donald F. Weaver
                 and Vedene H. {Smith Jr.}",
  title =        "An examination of inter molecular and intra molecular
                 hydrogen bonding in biomolecules by {AM1} and {MNDO/M}
                 semiempirical molecular orbital studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "584--593",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Nayeem:1991:CSS,
  author =       "Akbar Nayeem and Jorge Vila and Harold A. Scheraga",
  title =        "A comparative study of the simulated-annealing and
                 {Monte Carlo}-with-minimization approaches to the
                 minimum-energy structures of polypeptides:
                 {[Met]-enkephalin}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "594--605",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120509",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:GOC,
  author =       "Jon Baker and Warren J. Hehre",
  title =        "Geometry optimization in {Cartesian} coordinates: the
                 end of the {$Z$}-matrix?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "606--610",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120510",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tolosa:1991:CSP,
  author =       "S. Tolosa and J. Espinosa and F. J. Olivares del
                 Valle",
  title =        "Computation of spectroscopic properties of {van der
                 Waals} systems from post-{SCF} ab initio potentials
                 including the {EICP} alternative counterpoise
                 technique",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "611--619",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120511",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:CLJ,
  author =       "David M. Ferguson and Peter A. Kollman",
  title =        "Can the {Lennard-Jones} $6$--$12$ function replace the
                 $10$--$12$ form in molecular mechanics calculations?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "620--626",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120512",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cagin:1991:MMI,
  author =       "Tahir {\c{C}}a{\u{g}}in and Michael Holder and B.
                 Montgomery Pettitt",
  title =        "A method for modeling icosahedral virions:
                 {Rotational} symmetry boundary conditions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "627--634",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120513",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:MSD,
  author =       "Donald B. Boyd and John D. Snoddy and Ho-Shen Lin",
  title =        "Molecular simulations of {DD-peptidase}, a model
                 {\ss}-lactam-binding protein: {Synergy} between {X}-ray
                 crystallography and computational chemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "635--644",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120514",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Me,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "5",
  pages =        "fmi",
  month =        jun,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:SCN,
  author =       "Martin Saunders",
  title =        "Searching for conformers of nine- to twelve-ring
                 hydrocarbons on the {MM2} and {MM3} energy surfaces:
                 {Stochastic} search for interconversion pathways",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "645--663",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120602",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Aleman:1991:NSE,
  author =       "Carlos Alem{\'a}n and Enric I. Canela and Rafael
                 Franco and Modesto Orozco",
  title =        "A new strategy for the evaluation of force parameters
                 from quantum mechanical computations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "664--674",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120603",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Szafran:1991:PSP,
  author =       "Miroslaw Szafran and Jacek Koput",
  title =        "{PM3} study of the proton affinities of 2-, 3-, and
                 4-monosubstituted pyridines in the gas phase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "675--680",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120604",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kantola:1991:ABP,
  author =       "Angelina Kantola and Hugo O. Villar and Gilda H.
                 Loew",
  title =        "Atom based parametrization for a conformationally
                 dependent hydrophobic index",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "681--689",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120605",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Barclay:1991:MCP,
  author =       "V. J. Barclay and James S. Wright",
  title =        "{MRD--CI} potential surfaces using balanced basis
                 sets. {VI}. {Correlation} of bond order with bond
                 function composition for first-row diatomic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "690--696",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120606",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:BFC,
  author =       "James S. Wright and V. J. Barclay",
  title =        "Bond functions, covalent potential curves, and the
                 basis set superposition error",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "697--704",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120607",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:TAM,
  author =       "Gustavo A. Arteca and Alfonso Hern{\'a}ndez-Laguna and
                 Juan J. R{\'a}ndez and Yves G. Smeyers and Paul G.
                 Mezey",
  title =        "A topological analysis of molecular electrostatic
                 potential on {van der Waals} surfaces for histamine and
                 4-substituted derivatives as {H$_2$}-receptor
                 agonists",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "705--716",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120608",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shiratori:1991:PCB,
  author =       "Yasuhiko Shiratori and Setsuko Nakagawa",
  title =        "Parametrization of calcium binding site in proteins
                 and molecular dynamics simulation on phospholipase
                 {A$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "717--730",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120609",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lagant:1991:UUR,
  author =       "Philippe Lagant and Philippe Derreumaux and Gerard
                 Vergoten and Warner Peticolas",
  title =        "The use of ultraviolet resonance {Raman} intensities
                 to test proposed molecular force fields for nucleic
                 acid bases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "731--741",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120610",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fagerburg:1991:CAI,
  author =       "David R. Fagerburg",
  title =        "Comparison of {AM1} and ab initio calculation of the
                 carbon-carbon bond rotation in ethylene glycol
                 diacetate",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "742--745",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120611",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wang:1991:GSM,
  author =       "Huajun Wang",
  title =        "Grid-search molecular accessible surface algorithm for
                 solving the protein docking problem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "746--750",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120612",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ignacio:1991:ABS,
  author =       "Edgar W. Ignacio and H. Bernhard Schlegel",
  title =        "On the additivity of basis set effects in some simple
                 fluorine containing systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "751--760",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120613",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:EHS,
  author =       "Robert W. Williams and Alfred H. Lowrey",
  title =        "Effects of hydration on scale factors for ab initio
                 force constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "761--777",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120614",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Aa,
  author =       "Anonymous",
  title =        "Announcements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "778--778",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120615",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Mf,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "6",
  pages =        "fmi",
  month =        jul,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120601",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Venuvanalingam:1991:PAC,
  author =       "P. Venuvanalingam and P. Thangavel",
  title =        "Parallel algorithm for the computation of
                 characteristic polynomials of chemical graphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "779--783",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120702",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:DRC,
  author =       "F. M. Floris and J. Tomasi and J. L. Pascual Ahuir",
  title =        "Dispersion and repulsion contributions to the
                 solvation energy: {Refinements} to a simple
                 computational model in the continuum approximation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "784--791",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120703",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:HPH,
  author =       "Santiago Olivella and Jos{\'e} Salvador",
  title =        "The half-projected {Hartree--Fock} model for computing
                 thermally ``forbidden'' pericyclic reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "792--802",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120704",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Guo:1991:ASI,
  author =       "Yufei Guo and M. A. Whitehead",
  title =        "An alternative self-interaction correction in the
                 generalized exchange local-density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "803--810",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120705",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fulscher:1991:SCN,
  author =       "M. P. F{\"u}lscher and E. L. Mehler",
  title =        "Self-consistent, nonorthogonal group function
                 approximation. {III}. {Approaches} for modeling
                 intermolecular interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "811--828",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120706",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hlavacek:1991:MSC,
  author =       "Jan Hlav{\'a}{\v{c}}ek and V{\'a}clav Mat{\u{e}}jka
                 and Petr {\v{C}}{\'a}rsky",
  title =        "{MM2} study on the conformation of {$N$}-acetyl-
                 {L}-amino acid {$N$'}-methylamides with aliphatic side
                 chain and their {N$^\alpha$}-methyl derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "829--838",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120707",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:CER,
  author =       "Ingrid Pettersson and Klaus Gundertofte",
  title =        "Conformational energies and rotational barriers in
                 3-methyl-1-butene and 1-butene: an ab initio and
                 molecular mechanics study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "839--843",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120708",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schnur:1991:DIS,
  author =       "Dora M. Schnur and Mark V. Grieshaber and J. Phillip
                 Bowen",
  title =        "Development of an internal searching algorithm for
                 parameterization of the {MM2\slash MM3} force fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "844--849",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120709",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:MOS,
  author =       "Carol A. Venanzi and Christopher Plant and Thomas J.
                 Venanzi",
  title =        "A molecular orbital study of amiloride",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "850--861",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120710",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wu:1991:STS,
  author =       "C. S. Wu and W. C. Neely and S. D. Worley",
  title =        "A semiempirical theoretical study of the molecular
                 interaction of cocaine with the biological substrate
                 glycine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "862--867",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120711",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wang:1991:VAC,
  author =       "Huajun Wang and Cyrus Levinthal",
  title =        "A vectorized algorithm for calculating the accessible
                 surface area of macromolecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "868--871",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120712",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Vazquez:1991:MMS,
  author =       "Saulo A. V{\'a}zquez and Miguel A. R{\'\i}os and Luis
                 Carballeira",
  title =        "A molecular mechanics study of conformational trends
                 in simple alcohols and ethers. {Part I}: {Geometric}
                 trends",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "872--879",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120713",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:CSM,
  author =       "G. A. Crowder and G. O. Carlisle",
  title =        "Conformational studies of 2-methylbutyronitrile and
                 3-methyl-1-pentyne by vibrational spectroscopy and
                 molecular mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "880--884",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120714",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Suto:1991:PCA,
  author =       "Elisabete Suto and M. M. C. Ferreira and Roy E.
                 Bruns",
  title =        "Principal component analysis of dipole moment
                 derivative signs of chloroform",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "885--890",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120715",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Meng:1991:DMT,
  author =       "Elaine C. Meng and Richard A. Lewis",
  title =        "Determination of molecular topology and atomic
                 hybridization states from heavy atom coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "891--898",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120716",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Charifson:1991:FEC,
  author =       "Paul S. Charifson and Richard G. Hiskey and Lee G.
                 Pedersen and Lee F. Kuyper",
  title =        "Free energy calculations on calcium and magnesium
                 complexes: {Protein} and phospholipid model systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "899--908",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120717",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:DBS,
  author =       "Malcolm E. Davis and J. Andrew McCammon",
  title =        "Dielectric boundary smoothing in finite difference
                 solutions of the {Poisson} equation: an approach to
                 improve accuracy and convergence",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "909--912",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120718",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Mg,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "7",
  pages =        "fmi",
  month =        sep,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120701",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:14 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ferenczy:1991:CDD,
  author =       "Gy{\"o}rgy G. Ferenczy",
  title =        "Charges derived from distributed multipole series",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "913--917",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120802",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alard:1991:DCS,
  author =       "Philippe Alard and Shoshana J. Wodak",
  title =        "Detection of cavities in a set of interpenetrating
                 spheres",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "918--922",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120803",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sargent:1991:BSG,
  author =       "Andrew L. Sargent and Michael B. Hall",
  title =        "Basis sets for geometry optimizations of second-row
                 transition metal inorganic and organometallic
                 complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "923--933",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120804",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alagona:1991:FFP,
  author =       "Giuliano Alagona and Caterina Ghio and Claudio
                 Pratesi",
  title =        "Force field parameters for molecular mechanical
                 simulation of dehydroamino acid residues",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "934--942",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120805",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hooft:1991:IUM,
  author =       "Rob W. W. Hooft and Jan A. Kanters and Jan Kroon",
  title =        "Implementation and use of the method of prudent ascent
                 in conformational analysis using molecular mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "943--947",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120806",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Coolidge:1991:CMV,
  author =       "Michael B. Coolidge and John E. Marlin and James J. P.
                 Stewart",
  title =        "Calculations of molecular vibrational frequencies
                 using semiempirical methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "948--952",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120807",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:CCC,
  author =       "C. Kozmutza and E. Kapuy",
  title =        "Counterpoise corrected calculations at the correlated
                 level: a simplified method using {LMOs}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "953--958",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120808",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Richard:1991:QCM,
  author =       "Ann M. Richard",
  title =        "Quantitative comparison of molecular electrostatic
                 potentials for structure-activity studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "959--969",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120809",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:COP,
  author =       "Milan Randi{\'c}",
  title =        "On computation of optimal parameters for multivariate
                 analysis of structure-property relationship",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "970--980",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120810",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rashin:1991:NMC,
  author =       "Alexander A. Rashin and Joseph Malinsky",
  title =        "New method for the computation of ionic distribution
                 around rod-like polyelectrolytes with the helical
                 distribution of charges. {I}. {General} approach and a
                 nonlinearized {Poisson--Boltzmann} equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "981--993",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120811",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Maye:1991:HGP,
  author =       "P. V. Maye and C. A. Venanzi",
  title =        "Host-guest preorganization and complementarity: a
                 molecular mechanics and molecular dynamics study of
                 cation complexes of a cyclic urea-anisole spherand",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "994--1007",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120812",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:ASA,
  author =       "Shahul H. Nilar",
  title =        "Applications of the simulated annealing method to
                 intermolecular interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "1008--1013",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120813",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hu:1991:VGM,
  author =       "Xiche Hu and William L. Hase and Tony Pirraglia",
  title =        "Vectorization of the general {Monte Carlo} classical
                 trajectory program {VENUS}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "1014--1024",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120814",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:CAS,
  author =       "Gilles Klopman and Shaomeng Wang",
  title =        "A computer automated structure evaluation {(CASE)}
                 approach to calculation of partition coefficient",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "1025--1032",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120815",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stouch:1991:SLC,
  author =       "Terry R. Stouch and Keith B. Ward and Amanda Altieri
                 and Arnold T. Hagler",
  title =        "Simulations of lipid crystals: {Characterization} of
                 potential energy functions and parameters for lecithin
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "1033--1046",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120816",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Mh,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "8",
  pages =        "fmi",
  month =        oct,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120801",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Teixeira-Dias:1991:CBI,
  author =       "J. J. C. Teixeira-Dias and R. Fausto and L. A. E.
                 Batista de Carvalho",
  title =        "The {C$_\alpha$\bond{}C} internal rotation in
                 $\alpha$-alkyl substituted carbonyls and thiocarbonyls:
                 {CH(CH$_3$)$_2$C (\doublebond{}X) Y H (X,
                 Y\doublebond{}O or S)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1047--1057",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120902",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Horn:1991:PTE,
  author =       "Hans Horn and Horst Wei{\ss} and Marco H{\'a}ser and
                 Michael Ehrig and Reinhart Ahlrichs",
  title =        "Prescreening of two-electron integral derivatives in
                 {SCF} gradient and {Hessian} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1058--1064",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120903",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{vonFreyberg:1991:ESA,
  author =       "Berthold von Freyberg and Werner Braun",
  title =        "Efficient search for all low energy conformations of
                 polypeptides by {Monte Carlo} methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1065--1076",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120904",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Silla:1991:GID,
  author =       "Estanislao Silla and I{\~n}aki Tu{\~n}{\'o}n and Juan
                 Luis Pascual-Ahuir",
  title =        "{GEPOL}: an improved description of molecular surfaces
                 {II}. {Computing} the molecular area and volume",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1077--1088",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120905",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lehd:1991:GPO,
  author =       "Michael Lehd and Frank Jensen",
  title =        "A general procedure for obtaining wave functions
                 obeying the virial theorem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1089--1096",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120906",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kato:1991:SSB,
  author =       "Hiroshi Kato and Eishi Tanaka",
  title =        "Stabilities of small {Be$_n$} and {B$_n$} clusters ($4
                 \leq n \leq 8$) by vibrational analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1097--1109",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120907",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Goodman:1991:USS,
  author =       "Jonathan M. Goodman and W. Clark Still",
  title =        "An unbounded systematic search of conformational
                 space",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1110--1117",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120908",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:NST,
  author =       "T. J. N. Brown and R. B. Mallion and P. Pollak and
                 Branca R. M. de Castro and J. A. N. F. Gomes",
  title =        "The number of spanning trees in
                 {Buckminsterfullerene}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1118--1124",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120909",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bartolotti:1991:LRN,
  author =       "Libero J. Bartolotti and Lee G. Pedersen and Paul S.
                 Charifson",
  title =        "Long range nonbonded attractive constants for some
                 charged atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1125--1128",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120910",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:MGH,
  author =       "Mark Froimowitz",
  title =        "Molecular geometries and heats of formation of
                 {C$_{60}$} and {C$_{70}$} as computed by {MM2-87}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1129--1133",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120911",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jones:1991:TKI,
  author =       "Jeffrey P. Jones and Jeffrey L. Urbauer",
  title =        "Theoretical kinetic isotope effects for the hydride
                 transfer from formate to carbon dioxide: a comparison
                 of theory with experiment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1134--1141",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120912",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kabir:1991:ISP,
  author =       "Shahrzad Kabir and Anne-Marie Sapse",
  title =        "An ab initio study of the proton affinities of some
                 heteroatomic rings: {Imidazole}, oxazole, and
                 thiazole",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1142--1146",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120913",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zahradnik:1991:SSV,
  author =       "Rudolf Zahradn{\'\i}k and V. Balaji and Josef Michl",
  title =        "An {SCF} study of 10-vertex and 12-vertex boranes and
                 heteroboranes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1147--1156",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120914",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:SVE,
  author =       "James J. P. Stewart and Michael B. Coolidge",
  title =        "Semiempirical vibrational and electronic structures of
                 {C$_{60}$} and {C$_{70}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1157--1162",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120915",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Ab,
  author =       "Anonymous",
  title =        "Announcements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "1163--1163",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120916",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Mi,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "9",
  pages =        "fmi",
  month =        nov,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540120901",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:MCS,
  author =       "Angels Gonz{\'a}lez-Lafont and Jos{\'e} M. Lluch and
                 Antonio Oliva and Juan Bertr{\'a}n",
  title =        "A {Monte Carlo} simulation of free energy
                 relationships for the electron transfer reaction
                 between {Fe$^+$} and {Fe$^{2+}$} in water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1165--1171",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121002",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{delaVega:1991:ASF,
  author =       "J. M. Garc{\'\i}a de la Vega and B. Miguel",
  title =        "Approximate {STO} functions for the first-row
                 transition metal atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1172--1181",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121003",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bodor:1991:PPC,
  author =       "Nicholas Bodor and Ming-Ju Huang",
  title =        "Predicting partition coefficients for isomeric
                 diastereoisomers of some tripeptide analogs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1182--1186",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121004",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:TAT,
  author =       "S. L. Price and C. H. Faerman and C. W. Murray",
  title =        "Toward accurate transferable electrostatic models for
                 polypeptides: a distributed multipole study of blocked
                 amino acid residue charge distributions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1187--1197",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121005",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:VAR,
  author =       "Gustavo A. Arteca and Naomi D. Grant and Paul G.
                 Mezey",
  title =        "Variable atomic radii based on some approximate
                 configurational invariance and transferability
                 properties of the electron density",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1198--1210",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121006",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kakkar:1991:URE,
  author =       "Rita Kakkar and Vibha Walia",
  title =        "Unimolecular rearrangements of ethylnitrene: an
                 exploratory theoretical study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1211--1216",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121007",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jones:1991:ALA,
  author =       "Herbert W. Jones",
  title =        "Analytic {L{\"o}wdin} alpha-function method for
                 two-center electron-repulsion integrals over
                 {Slater}-type orbitals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1217--1222",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121008",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/authors/l/lowdin-per-olov.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Holmes:1991:ASC,
  author =       "Mark H. Holmes and Jonathan Bell",
  title =        "The application of symbolic computing to chemical
                 kinetic reaction schemes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1223--1231",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121009",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cieplak:1991:UEP,
  author =       "Piotr Cieplak and Peter Kollman",
  title =        "On the use of electrostatic potential derived charges
                 in molecular mechanics force fields. {The} relative
                 solvation free energy of cis- and
                 trans-{$N$}-methyl-acetamide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1232--1236",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121010",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Neto:1991:FTD,
  author =       "J. J. Soares Neto and Jan Linderberg",
  title =        "A fully three-dimensional finite element method
                 calculation for the vibrational levels of {H$_2$O} and
                 {D$_2$O}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1237--1242",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121011",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:GIP,
  author =       "X. Liu and D. J. Klein",
  title =        "The graph isomorphism problem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1243--1251",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121012",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:GCC,
  author =       "X. Liu and D. J. Klein and T. G. Schmalz and W. A.
                 Seitz",
  title =        "Generation of carbon-cage polyhedra",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1252--1259",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121013",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:MBC,
  author =       "D. J. Klein and X. Liu",
  title =        "Many-body conjugated-circuit computations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1260--1264",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121014",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:SAC,
  author =       "X. Liu and D. J. Klein and W. A. Seitz and T. G.
                 Schmalz",
  title =        "Sixty-atom carbon cages",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1265--1269",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121015",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Mertz:1991:VPA,
  author =       "John E. Mertz and Douglas J. Tobias and Charles L.
                 {Brooks III} and U. C. Singh",
  title =        "Vector and parallel algorithms for the molecular
                 dynamics simulation of macromolecules on shared-memory
                 computers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1270--1277",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121016",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Brewster:1991:RBI,
  author =       "Marcus E. Brewster and Ming-Ju Huang and James J.
                 Kaminski and Emil Pop and Nicholas Bodor",
  title =        "Reactivity of biologically important reduced
                 pyridines. {VIII}. {A} semiempirical {(AM1)} study of
                 the oxidation of
                 3-substituted-1-methyl-1,4-dihydropyridines",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "1278--1282",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121017",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1991:Mj,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "12",
  number =       "10",
  pages =        "fmi",
  month =        dec,
  year =         "1991",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540121001",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Perrot:1992:MPR,
  author =       "G. Perrot and B. Cheng and K. D. Gibson and J. Vila
                 and K. A. Palmer and A. Nayeem and B. Maigret and H. A.
                 Scheraga",
  title =        "{MSEED}: a program for the rapid analytical
                 determination of accessible surface areas and their
                 derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "1--11",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Yahiro:1992:VPAa,
  author =       "Shuichi Yahiro and Yasuhiko Gondo",
  title =        "A vector processing algorithm of auxiliary integral
                 evaluation for two-electron {Gaussian} integrals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "12--16",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Szombathely:1992:SAI,
  author =       "M. V. Szombathely and P. Br{\"a}uer and M. Jaroniec",
  title =        "The solution of adsorption integral equations by means
                 of the regularization method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "17--32",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sun:1992:CSE,
  author =       "Yaxiong Sun and Peter A. Kollman",
  title =        "Conformational sampling and ensemble generation by
                 molecular dynamics simulations: 18-{Crown}-6 as a test
                 case",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "33--40",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:CDG,
  author =       "David A. Wertz and Chen-Xi Shi and Carol A. Venanzi",
  title =        "A comparison of distance geometry and molecular
                 dynamics simulation techniques for conformational
                 analysis of $\beta$-cyclodextrin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "41--56",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kontoyianni:1992:IMMa,
  author =       "Maria Kontoyianni and Andrew J. Hoffman and J. Phillip
                 Bowen",
  title =        "Ab initio and molecular mechanics calculations on
                 imine derivatives: a study of the rotational barriers
                 and the development of {MM2} parameters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "57--65",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sines:1992:KEM,
  author =       "Jacqueline J. Sines and J. Andrew McCammon and Stuart
                 A. Allison",
  title =        "Kinetic effects of multiple charge modifications in
                 enzyme-substrate reactions: {Brownian} dynamics
                 simulations of {Cu}, {Zn} superoxide dismutase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "66--69",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ziegler:1992:EME,
  author =       "T. Ziegler and G. L. Gutsev",
  title =        "On the evaluation of molecular electron affinities by
                 approximate density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "70--75",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zachmann:1992:TAC,
  author =       "Carl-Dieter Zachmann and Wolfgang Heiden and Micheal
                 Schlenkrich and J{\"u}rgen Brickmann",
  title =        "Topological analysis of complex molecular surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "76--84",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Li:1992:EST,
  author =       "Jian Li and Paulo Correa {De Mello} and Karl Jug",
  title =        "Extension of {SINDO1} to transition metal compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "85--92",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Li:1992:ASO,
  author =       "Jian Li and Karl Jug",
  title =        "Application of {SINDO1} to organo-transition metal
                 compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "93--101",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dowd:1992:CAT,
  author =       "Michael K. Dowd and Peter J. Reilly and Alfred D.
                 French",
  title =        "Conformational analysis of trehalose disaccharides and
                 analogues using {MM3}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "102--114",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:Ma,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "1",
  pages =        "fmi",
  month =        jan,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:16 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:CSE,
  author =       "F. J. Olivares del Valle and M. A. Aguilar",
  title =        "Correlation and solvation effects. {IV}. {A}
                 systematic analysis of the influence of cavity size and
                 shape on solvation properties in the polarizable
                 continuum model with electron correlation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "115--134",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alvarez-Collado:1992:NSM,
  author =       "J. R. Alvarez-Collado and Robert J. Buenker",
  title =        "On the numerical solution of the multidimensional
                 vibrational time-independent {Schroedinger} equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "135--141",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Speis:1992:BSC,
  author =       "Martin Speis and Volker Buss",
  title =        "Basis set and correlation energy dependence of
                 geometry and harmonic frequencies of difluoroethane,
                 {CHF$_2$CH$_3$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "142--147",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sousa:1992:RAN,
  author =       "C. Sousa and J. Rubio and F. Illas",
  title =        "Reliability of atomic natural orbital basis sets in
                 calculations involving pseudopotentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "148--154",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Carbo:1992:CAP,
  author =       "Ramon Carbo and Llu{\'\i}s Molino and Blanca
                 Calabuig",
  title =        "A concurrent algorithm for parallel calculation of
                 eigenvalues and eigenvectors of real symmetric
                 matrices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "155--159",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Luthi:1992:CGP,
  author =       "Hans P. L{\"u}thi and John E. Mertz and Martin W.
                 Feyereisen and Jan E. Alml{\"o}f",
  title =        "A coarse-grain parallel implementation of the direct
                 {SCF} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "160--164",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Breidung:1992:SIS,
  author =       "J{\"u}rgen Breidung and Walter Thiel",
  title =        "A systematic ab initio study of the group {V}
                 trihalides {MX$_3$} and pentahalides {MX$_5$ (M = P Bi,
                 X = F I)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "165--176",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Seminario:1992:CSR,
  author =       "Jorge M. Seminario and Monica C. Concha and Peter
                 Politzer",
  title =        "Calculated structures and relative stabilities of
                 furoxan, some 1,2-dinitrosoethylenes and other
                 isomers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "177--182",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:IES,
  author =       "Ruifeng Liu and Peter Pulay",
  title =        "Ab initio evidence for the stepwise mechanism of the
                 {McLafferty} rearrangement of the butanal radical
                 cation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "183--186",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wang:1992:NRL,
  author =       "Yubin Wang and Zhenyi Wen and Zhiyong Zhang and Quishi
                 Du",
  title =        "New realization of loop driven direct {CI}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "187--198",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Luzhkov:1992:MMQ,
  author =       "V. Luzhkov and A. Warshel",
  title =        "Microscopic models for quantum mechanical calculations
                 of chemical processes in solutions: {LD\slash AMPAC}
                 and {SCAAS\slash AMPAC} calculations of solvation
                 energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "199--213",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Guida:1992:PCS,
  author =       "Wayne C. Guida and Regine S. Bohacek and Mark D.
                 Erion",
  title =        "Probing the conformational space available to
                 inhibitors in the thermolysin active site using {Monte
                 Carlo}\slash energy minimization techniques",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "214--228",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:OEC,
  author =       "George P. Ford and Bingze Wang",
  title =        "The optimized ellisoidal cavity and its application to
                 the self-consistent reaction field calculation of
                 hydration energies of cations and neutral molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "229--239",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130214",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:GOC,
  author =       "Jon Baker",
  title =        "Geometry optimization in {Cartesian} coordinates:
                 {Constrained} optimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "240--253",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130215",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Goldstein:1992:BRB,
  author =       "Elisheva Goldstein",
  title =        "Book Review: {{\booktitle{Algorithms for chemists}},
                 by Jure Zupan, Wiley, New York, 1989, pp. 290. Price:
                 \$120.00}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "254--254",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130216",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Varnali:1992:BRB,
  author =       "Tereza Varnali",
  title =        "Book Review: {{\booktitle{Computational chemistry
                 using the P.C.}}, by Donald W. Rogers, VCH Publishers,
                 Inc., New York, 1990. pp. 224. Price: \$55.00}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "254--255",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130217",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "2",
  pages =        "fmi",
  month =        mar,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:PPD,
  author =       "Jan L. M. Dillen",
  title =        "{PEFF}: a program for the development of empirical
                 force fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "257--267",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:PRO,
  author =       "T. C. Chang",
  title =        "{Pauli} repulsion in the open shell species {BeH} and
                 {Co$^+$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "268--274",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Forner:1992:DSD,
  author =       "Wolfgang F{\"o}rner",
  title =        "{Davydov} soliton dynamics: {Initial} state, boundary
                 conditions, and numerical procedure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "275--313",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sustmann:1992:AID,
  author =       "Reiner Sustmann and Willi Sicking and Helmut Quast",
  title =        "Analysis of an intermediate in a 1,3-dipolar
                 cycloaddition of methylsulfonyl azide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "314--317",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schaumberger:1992:CDP,
  author =       "M. Schaumberger and J. K{\"o}hler",
  title =        "Charge distributions of phosphorylcholine and its
                 derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "318--328",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Palmer:1992:SGC,
  author =       "Kathleen A. Palmer and Harold A. Scheraga",
  title =        "Standard-geometry chains fitted to {X}-ray derived
                 structures: {Validation} of the rigid-geometry
                 approximation. {II}. {Systematic} searches for short
                 loops in proteins: {Applications} to bovine pancreatic
                 ribonuclease {A} and human lysozyme",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "329--350",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:ECS,
  author =       "Gordon M. Crippen",
  title =        "Exploring the conformation space of cycloalkanes by
                 linearized embedding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "351--361",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:FEP,
  author =       "David M. Ferguson and David A. Pearlman and William C.
                 Swope and Peter A. Kollman",
  title =        "Free energy perturbation calculations involving
                 potential function changes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "362--370",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tasi:1992:RMA,
  author =       "Gyula Tasi and Imre Kiricsi and Horst F{\"o}rster",
  title =        "Representation of molecules by atomic charges: a new
                 population analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "371--379",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shoichet:1992:MDU,
  author =       "Brian K. Shoichet and Irwin D. Kuntz and Dale L.
                 Bodian",
  title =        "Molecular docking using shape descriptors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "380--397",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "3",
  pages =        "fmi",
  month =        apr,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{deRijdt:1992:MCV,
  author =       "Jeanne G. C. M. van Duijneveldt-van de Rijdt and Frans
                 B. van Duijneveldt",
  title =        "Methods for the calculation of {V$_{oh}$} in {OH O}
                 hydrogen bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "399--407",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kendrick:1992:IMM,
  author =       "John Kendrick and Elizabeth Robson and Sara McIntyre",
  title =        "Ab initio and molecular mechanics study of $n$-phenyl
                 phthalimide and its crystal structure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "408--413",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kindermann:1992:PQM,
  author =       "S. Kindermann and E. Michel and P. Otto",
  title =        "Parallelization of quantum mechanical integral
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "414--422",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:VII,
  author =       "Mustafa R. Ibrahim and Michael B{\"u}hl and Reinhard
                 Knab and Paul von Ragu{\'e} Schleyer",
  title =        "Vinyloxyborane and its isomers. {An} ab initio study
                 of the {C$_2$H$_5$BO} potential energy surface, the
                 barrier to 1,3-shifts in $\beta$-ketoboranes, and the
                 mechanism of the carbonylation reaction of boranes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "423--428",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hermans:1992:PFE,
  author =       "Jan Hermans and R. H. Yun and Amil G. Anderson",
  title =        "Precision of free energies calculated by molecular
                 dynamics simulations of peptides in solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "429--442",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rey:1992:EAR,
  author =       "Antonio Rey and Jeffrey Skolnick",
  title =        "Efficient algorithm for the reconstruction of a
                 protein backbone from the $\alpha$-carbon coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "443--456",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hirao:1992:FFS,
  author =       "K. Hirao and K. Mogi",
  title =        "Floating functions satisfying the {Hellmann--Feynman
                 Theorem}: single floating scheme",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "457--467",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dunn:1992:RSS,
  author =       "William J. {Dunn III} and Peter I. Nagy",
  title =        "Relative {$\log P$} and solution structure for small
                 organic solutes in the chloroform\slash water system
                 using {Monte Carlo} methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "468--477",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:CAA,
  author =       "Michael Sabio and Sid Topiol",
  title =        "A conformational analysis of
                 3'-azido-3'-deoxythymidine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "478--491",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dixon:1992:ACC,
  author =       "Steven L. Dixon and Peter C. Jurs",
  title =        "Atomic charge calculations for quantitative
                 structure--property relationships",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "492--504",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Meng:1992:ADG,
  author =       "Elaine C. Meng and Brian K. Shoichet and Irwin D.
                 Kuntz",
  title =        "Automated docking with grid-based energy evaluation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "505--524",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130412",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:CIS,
  author =       "David M. Ferguson and Ian R. Gould and William A.
                 Glauser and Stefan Schroeder and Peter A. Kollman",
  title =        "Comparison of ab initio, semiempirical, and molecular
                 mechanics calculations for the conformational analysis
                 of ring systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "525--532",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130413",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Janak:1992:PCPa,
  author =       "J. F. Janak and P. C. Pattnaik",
  title =        "Protein calculations on parallel processors. {I}.
                 {Parallel} algorithm for the potential energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "533--538",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130414",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Klopmand:1992:BRB,
  author =       "Gilles Klopmand",
  title =        "Book Review: {{\booktitle{Concepts and applications of
                 molecular similarity}}, by Mark A. Johnson and Gerald
                 M. Maggiora, eds., John Wiley \& Sons, New York, 1990,
                 393 pp. Price: \$65.00}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "539--540",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130415",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "4",
  pages =        "fmi",
  month =        may,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Peyman:1992:MRP,
  author =       "Anusch Peyman and Hans-Dieter Beckhaus",
  title =        "Modeling a reaction path by molecular mechanics:
                 {Dimerization} of carbon free radicals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "541--550",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Meier:1992:ICM,
  author =       "Ulrich Meier and Christoph {Van W{\"u}llen} and
                 Michael Schindler",
  title =        "Ab initio calculation of magnetic properties by the
                 ``direct'' {IGLO} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "551--559",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130503",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kurita:1992:CAH,
  author =       "Yasuyuki Kurita and Chiyozo Takayama and Mitsuru
                 Sasaki",
  title =        "Conformational analysis of 4
                 h-1,3,2-benzodioxaphosphorin 2-sulfides with ab initio
                 molecular orbital calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "560--564",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Peishoff:1992:IDG,
  author =       "Catherine E. Peishoff and J. Scott Dixon",
  title =        "Improvements to the distance geometry algorithm for
                 conformational sampling of cyclic structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "565--569",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Vasquez:1992:LIS,
  author =       "Desiderio A. Vasquez",
  title =        "Locally implicit solution of a reaction-diffusion
                 system with stiff kinetics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "570--578",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130506",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Snow:1992:PSA,
  author =       "Mark E. Snow",
  title =        "Powerful simulated-annealing algorithm locates global
                 minimum of protein-folding potentials from multiple
                 starting conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "579--584",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Swope:1992:AEE,
  author =       "William C. Swope and David M. Ferguson",
  title =        "Alternative expressions for energies and forces due to
                 angle bending and torsional energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "585--594",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:KRH,
  author =       "Sang Yeon Lee and Yoon Sup Lee",
  title =        "{Kramers}' restricted {Hartree--Fock} method for
                 polyatomic molecules using ab initio relativistic
                 effective core potentials with spin--orbit operators",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "595--601",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130509",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kozlowski:1992:MMI,
  author =       "Pawel M. Kozlowski and Ludwik Adamowicz",
  title =        "Multicenter and multiparticle integrals for explicitly
                 correlated {Cartesian} {Gaussian}-type functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "602--613",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130510",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tong:1992:ARE,
  author =       "Weida Tong and Hongping Ye and Ding Rong and Valerian
                 T. D'Souza",
  title =        "Artificial redox enzymes. {II}. {A} computational
                 chemistry study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "614--621",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130511",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stouch:1992:CDE,
  author =       "T. R. Stouch and Donald E. Williams",
  title =        "Conformational dependence of electrostatic potential
                 derived charges of a lipid headgroup:
                 {Glycerylphosphorylcholine}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "622--632",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130512",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sygula:1992:PRI,
  author =       "Andrzej Sygula and Peter W. Rabideau",
  title =        "Pathways for ring inversion in 9,
                 10-dihydroanthracene, 9, 10-dihydrophenanthrene, and 7,
                 12-dihydropleiadene: {Combined} molecular orbital and
                 molecular mechanics study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "633--639",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130513",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Smith:1992:SSA,
  author =       "Douglas A. Smith and Charles W. {Ulmer II} and Matthew
                 J. Gilbert",
  title =        "Structural studies of aromatic amines and the {DNA}
                 intercalating compounds {m-AMSA} and {o-AMSA}:
                 {Comparison} of {MNDO}, {AM1}, and {PM3} to
                 experimental and ab initio results",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "640--650",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130514",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:PPC,
  author =       "Mihaly Mezei",
  title =        "Polynomial path for the calculation of liquid state
                 free energies from computer simulations tested on
                 liquid water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "651--656",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130515",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kontoyianni:1992:IMMb,
  author =       "Maria Kontoyianni and J. Phillip Bowen",
  title =        "An ab initio and molecular mechanical investigation of
                 ureas and amide derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "657--666",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130516",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wunz:1992:NFE,
  author =       "Timothy P. Wunz",
  title =        "Nucleoside free energy perturbation calculations:
                 {Mutation} of purine-to-pyrimidine and
                 pyrimidine-to-purine nucleosides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "667--673",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130517",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:Me,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "5",
  pages =        "fmi",
  month =        jun,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rinaldi:1992:FGO,
  author =       "Daniel Rinaldi and Jean-Louis Rivail and Noureddine
                 Rguini",
  title =        "Fast geometry optimizationin self-cosistent reaction
                 field computations on solvated molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "675--680",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130602",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Frau:1992:TCL,
  author =       "J. Frau and J. Donoso and F. Mu{\~n}oz and F.
                 Garc{\'\i}a Blanco",
  title =        "Theoretical calculations of $\beta$-lactam
                 antibiotics. {III}. {AM1}, {MNDO}, and {MINDO/3}
                 calculations of hydrolysis of $\beta$-lactam compound
                 (azetidin-2-one ring)",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "681--692",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130603",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Morley:1992:DMH,
  author =       "S. D. Morley and D. E. Jackson and M. R. Saunders and
                 J. G. Vinter",
  title =        "{DMC}: a multifunctional hybrid dynamics\slash {Monte
                 Carlo} simulation algorithm for the evaluation of
                 conformational space",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "693--703",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130604",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alex:1992:MSE,
  author =       "Alexander Alex and Timothy Clark",
  title =        "{MO}-Studies of enzyme reaction mechanisms. {I}.
                 {Model} molecular orbital study of the cleavage of
                 peptides by carboxypeptidase {A}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "704--717",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130605",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:EIR,
  author =       "Charles W. Bock and Alexander V. Abramenkov and George
                 R. {De Mar{\'e}} and Yurii N. Panchenko",
  title =        "Effective internal rotation potential energy function
                 of acryloyl fluoride, {CH$_2$CHCFO}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "718--721",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130606",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fernandez:1992:TSS,
  author =       "Berta Fern{\'a}ndez and Saulo A. V{\'a}zquez and
                 Miguel A. R{\'\i}os",
  title =        "Theoretical study of some nitriles: {Intramolecular}
                 hydrogen bonds and anomeric effect",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "722--729",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130607",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Leach:1992:CAF,
  author =       "Andrew R. Leach and Irwin D. Kuntz",
  title =        "Conformational analysis of flexible ligands in
                 macromolecular receptor sites",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "730--748",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130608",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Merz:1992:ALD,
  author =       "Kenneth M. {Merz Jr.}",
  title =        "Analysis of a large data base of electrostatic
                 potential derived atomic charges",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "749--767",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130609",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Luty:1992:EEC,
  author =       "Brock A. Luty and Malcolm E. Davis and J. Andrew
                 McCammon",
  title =        "Electrostatic energy calculations by a
                 {Finite}-difference method: {Rapid} calculation of
                 charge--solvent interaction energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "768--771",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130610",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zheng:1992:CPH,
  author =       "Ya-Jun Zheng and Scott M. {Le Grand} and Kenneth M.
                 {Merz Jr.}",
  title =        "Conformational preferences for hydroxyl groups in
                 substituted tetrahydropyrans",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "772--791",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130611",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:BRB,
  author =       "Milan Randi{\'c}",
  title =        "Book Review: {{\booktitle{Computational chemical graph
                 theory}}, Dennis H. Rouvray, ed., Nova Science
                 Publisher, Inc., New York, 1990, 331 pp. ISBN
                 0-947143-84-5. Price: \$72.00}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "792--792",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130612",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:Mf,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "6",
  pages =        "fmi",
  month =        jul,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130601",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Knapp:1992:LTD,
  author =       "E. W. Knapp",
  title =        "Long time dynamics of a polymer with rigid body
                 monomer units relating to a protein model: {Comparison}
                 with the rouse model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "793--798",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130702",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fausto:1992:CAC,
  author =       "R. Fausto and L. A. E. {Batista De Carvalho} and J. J.
                 C. Teixeira-Dias",
  title =        "Conformational analysis of carbonyl and thiocarbonyl
                 ethyl esters: the {PHC(X) (X, Y = O or S)} internal
                 rotation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "799--809",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130703",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Baeza:1992:SAT,
  author =       "J. J. Baeza Baeza and G. Ramis Ramos and F. P{\'e}rez
                 Pl{\'a}",
  title =        "Stiffness-Adaptive {Taylor} method for the integration
                 of non-stiff and stiff kinetic models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "810--820",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130704",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Marti:1992:VSE,
  author =       "Josep Mart{\'\i} and Agust{\'\i} Lled{\'o}s and Juan
                 Bertr{\'a}n and Miquel Duran",
  title =        "Vibrational {Stark} effect: {Theoretical}
                 determination through the semiempirical {AM1} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "821--829",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130705",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ferenczy:1992:NFS,
  author =       "Gy{\"o}rgy G. Ferenczy and Jean-Louis Rivail and
                 P{\'e}ter R. Surj{\'a}n and G{\'a}bor
                 N{\'a}ray-Szab{\'o}",
  title =        "{NDDO} fragment self-consistent field approximation
                 for large electronic systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "830--837",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130706",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:HFO,
  author =       "Norman L. Allinger and Lawrence R. Schmitz and Ioan
                 Motoc and Charles Bender and Jan K. Labanowski",
  title =        "Heats of formation of organic molecules by {Ab Initio}
                 calculations: {Carboxylic} acids and esters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "838--841",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130707",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bonati:1992:MEP,
  author =       "L. Bonati and U. Cosentino and E. Fraschini and G.
                 Moro and D. Pitea",
  title =        "Molecular electrostatic potential of substituted
                 aromatic compounds: {Factors} affecting the differences
                 between {Ab Initio} and semiempirical results",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "842--850",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130708",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Vazquez:1992:MMS,
  author =       "Saulo A. V{\'a}zquez and Miguel A. R{\'\i}os and
                 Lu{\'\i}S Carballeira",
  title =        "Molecular mechanics study of conformational trends in
                 simple alcohols and ethers. {II}. {Intramolecular}
                 hydrogen bonding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "851--859",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130709",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rios:1992:SSC,
  author =       "Miguel A. R{\'\i}os and Jes{\'u}S Rodr{\'\i}guez",
  title =        "Semiempirical study of compounds with {O-H O}
                 intramolecular hydrogen bond",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "860--866",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130710",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Urbina-Villalba:1992:SSE,
  author =       "German Urbina-Villalba and Leonardo J. Rodriguez and
                 German R. Castro and Fernando Ruette",
  title =        "Semiempirical study of electronic and bonding
                 properties of cobalt silicide clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "867--873",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130711",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:TEL,
  author =       "Alice Chung-Phillips",
  title =        "Torsional energy levels and wave functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "874--882",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130712",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:CAM,
  author =       "W. A. Sokalski and M. Shibata and R. Rein and R. L.
                 Ornstein",
  title =        "Cumulative atomic multipole moments complement any
                 atomic charge model to obtain more accurate
                 electrostatic properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "883--887",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130713",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Momany:1992:VGP,
  author =       "Frank A. Momany and Rebecca Rone",
  title =        "Validation of the general purpose {QUANTA{\reg}
                 3.2\slash CHARMm\reg} force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "888--900",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130714",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cullen:1992:LEP,
  author =       "J. M. Cullen",
  title =        "Localized electron pair theory for the calculation of
                 ground state energies of large molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "901--911",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130715",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hati:1992:EBB,
  author =       "Sanchita Hati and Dipankar Datta",
  title =        "Electronegativity and {Bader}'s bond critical point",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "912--918",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130716",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:Mg,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "7",
  pages =        "fmi",
  month =        sep,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130701",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:18 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jonas:1992:TSOa,
  author =       "Volker Jonas and Gernot Frenking and Manfred T.
                 Reetz",
  title =        "Theoretical studies of organometallic compounds. {I}.
                 {All} electron and pseudopotential calculations of
                 {Ti(CH$_3$)$_n$Cl$_{4 - n}$ ($n = 0$--$4$)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "919--934",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130802",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jonas:1992:TSOb,
  author =       "Volker Jonas and Gernot Frenking and Manfred T.
                 Reetz",
  title =        "Theoretical studies of organometallic compounds. {II}.
                 {All} electron and pseudopotential calculations of {M
                 (CH$_3$)$_n$Cl$_{4 - n}$ (M = C, Si, Ge, Sn, Pb; $n =
                 0$--$4$)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "935--943",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130803",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Roszak:1992:CMM,
  author =       "Szczepan Roszak and W. Andrzej Sokalski and Joyce J.
                 Kaufman",
  title =        "Correlated molecular and multicenter multipole moments
                 in ground and excited states from multiple reference
                 double-excitation configuration interaction
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "944--951",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130804",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Miyamoto:1992:SAV,
  author =       "Shuichi Miyamoto and Peter A. Kollman",
  title =        "{Settle}: an analytical version of the {SHAKE} and
                 {RATTLE} algorithm for rigid water models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "952--962",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130805",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gough:1992:DFH,
  author =       "Craig A. Gough and Stephen E. Debolt and Peter A.
                 Kollman",
  title =        "Derivation of fluorine and hydrogen atom parameters
                 using liquid simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "963--970",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130806",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Veenstra:1992:HTH,
  author =       "David L. Veenstra and David M. Ferguson and Peter A.
                 Kollman",
  title =        "How transferable are hydrogen parameters in molecular
                 mechanics calculations?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "971--978",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130807",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Westbrook:1992:MEP,
  author =       "John D. Westbrook and Ronald M. Levy and Karsten
                 Krogh-Jespersen",
  title =        "Molecular electrostatic potentials and partial atomic
                 charges from correlated wave functions: {Applications}
                 to the electronic ground and excited states of
                 3-methylindole",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "979--989",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130808",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:REC,
  author =       "John J. Houser and Gilles Klopman",
  title =        "Rapid estimation of charge distribution. {II}.
                 {Heteroatoms}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "990--996",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130809",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schleyer:1992:DCP,
  author =       "Paul von Ragu{\'e} Schleyer and Jos{\'e} Walkimar {De
                 M. Carneiro}",
  title =        "Does {CH} prefer a {C$_{2v}$} rather than a {C$_s$}
                 structure?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "997--1003",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130810",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Morrison:1992:EKT,
  author =       "Robert C. Morrison and Guanghua Liu",
  title =        "Extended {Koopmans}' theorem: {Approximate} ionization
                 energies from {MCSCF} wave functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "1004--1010",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130811",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kumar:1992:WHA,
  author =       "Shankar Kumar and John M. Rosenberg and Djamal Bouzida
                 and Robert H. Swendsen and Peter A. Kollman",
  title =        "{THE} weighted histogram analysis method for
                 free-energy calculations on biomolecules. {I}. {The}
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "1011--1021",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130812",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lin:1992:MDD,
  author =       "S. L. Lin and J. Mellor-Crummey and B. M. Pettitt and
                 G. N. {Phillips Jr.}",
  title =        "Molecular dynamics on a distributed-memory
                 multiprocessor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "1022--1035",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130813",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "fast multipole method",
  onlinedate =   "7 Sep 2004",
  remark =       "Describes work on Intel i860 system.",
  xxauthor =     "S. L. Lin and J. Mellor-Crummey and B. Montgomery
                 Pettitt and G. N. {Phillips, Jr.}",
}

@Article{Anonymous:1992:Mh,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "8",
  pages =        "fmi",
  month =        oct,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130801",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ventura:1992:AGP,
  author =       "Oscar N. Ventura and Elena L. Coiti{\~n}O and
                 Agust{\'\i} Lled{\'o}s and Juan Bertran",
  title =        "Analysis of the gas-phase addition of water to
                 formaldehyde: a semiempirical and ab initio study of
                 bifunctional catalysis by {H$_2$O}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1037--1046",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130902",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bockisch:1992:TST,
  author =       "F. Bockisch and J. C. Rayez and D. Liotard and B.
                 Duguay",
  title =        "Theoretical studies of $[n]$paracyclophanes and their
                 valence isomers. {I}. {Geometries}, strain energies,
                 and enthalpies of the inter-conversions of
                 $[n]$paracyclophanes and their {Dewar} benzene
                 isomers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1047--1056",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130903",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Perez:1992:MCS,
  author =       "Victor P{\'e}rez and Jos{\'e} M. Lluch and Juan
                 Bertr{\'a}n",
  title =        "{Monte Carlo} simulation of the diabatic free energy
                 curves for a dissociative electron transfer reaction in
                 a polar solvent",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1057--1065",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130904",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Boldyrev:1992:IIS,
  author =       "Alexander I. Boldyrev and Paul {v. R. Schleyer} and D.
                 Higgins and Colin Thomson and Sofia S. Kramarenko",
  title =        "Ab initio investigation of the structures and
                 stabilities of {CH$_2$N$_2$}, {CHFN$_2$}, and
                 {CF$_2$N$_2$} isomers: Important consequences of {MP2}
                 optimizations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1066--1078",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130905",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Valdes-Perez:1992:AGR,
  author =       "Ra{\'u}l E. Vald{\'e}s-P{\'e}rez",
  title =        "Algorithm to generate reaction pathways for
                 computer-assisted elucidation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1079--1088",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130906",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:PSG,
  author =       "Christopher J. Cramer and Donald G. Truhlar",
  title =        "{PM3-SM3}: a general parameterization for including
                 aqueous solvation effects in the {PM3} molecular
                 orbital model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1089--1097",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130907",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Janak:1992:PCPb,
  author =       "J. F. Janak and P. C. Pattnaik",
  title =        "Protein calculations on parallel processors. {II}.
                 {Parallel} algorithm for the forces and molecular
                 dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1098--1102",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130908",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Korek:1992:HAD,
  author =       "Mahmoud Korek and Hafez Kobeissi",
  title =        "Highly accurate diatomic centrifugal distortion
                 constants for high orders and high levels",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1103--1108",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130909",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Xu:1992:IPD,
  author =       "Y. W. Xu and C. X. Wang and Y. Y. Shi",
  title =        "Improvements on the protein--dipole {Langevin--dipole}
                 model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1109--1113",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130910",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Luty:1992:SFD,
  author =       "Brock A. Luty and Malcolm E. Davis and J. Andrew
                 McCammon",
  title =        "Solving the finite-difference non-linear
                 {Poisson--Boltzmann} equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1114--1118",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130911",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Morales:1992:GED,
  author =       "Juan J. Morales and Mar{\'\i}a J. Nuevo",
  title =        "General expression for the density dependence of the
                 mori coefficients",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1119--1124",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130912",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:MMS,
  author =       "Eugene L. Stewart and J. Phillip Bowen",
  title =        "Molecular mechanics studies of ketene derivatives and
                 related structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1125--1137",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130913",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:IIB,
  author =       "Jenn-Huei Lii and Norman L. Allinger",
  title =        "Intensities of infrared bands in molecular mechanics
                 {(MM3)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1138--1141",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130914",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Palmo:1992:TRA,
  author =       "K. Palm{\"o} and L.-O. Pietil{\"a} and S. Krimm",
  title =        "Treatment of redundancies among internal coordinates
                 in optimizing molecular mechanics force constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1142--1150",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130915",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zheng:1992:SHB,
  author =       "Ya-Jun Zheng and Kenneth M. {Merz Jr.}",
  title =        "Study of hydrogen bonding interactions relevant to
                 biomolecular structure and function",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1151--1169",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130916",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:A,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "1170--1170",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130917",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:Mi,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "9",
  pages =        "fmi",
  month =        nov,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540130901",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:IPP,
  author =       "H. R. Karfunkel and R. J. Gdanitz",
  title =        "Ab initio prediction of possible crystal structures
                 for general organic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "10",
  pages =        "1171--1183",
  month =        dec,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540131002",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Veldkamp:1992:TSO,
  author =       "Achim Veldkamp and Gernot Frenking",
  title =        "Theoretical studies of organometallic compounds.
                 {III}. {Structures} and bond energies of {FeCH$_n$} and
                 {FeCH} ($n = 1, 2, 3$)",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "10",
  pages =        "1184--1198",
  month =        dec,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540131003",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Flores:1992:LCI,
  author =       "Jes{\'u}s R. Flores",
  title =        "From linear combinations to integrals: a new approach
                 to the basis function problem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "10",
  pages =        "1199--1209",
  month =        dec,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540131004",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Depner:1992:MDS,
  author =       "M. Depner and B. L. Sch{\"u}rmann",
  title =        "Molecular dynamics simulation of a poly(oxyethylene)
                 chain dissolved in benzene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "10",
  pages =        "1210--1215",
  month =        dec,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540131005",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Velikson:1992:CDH,
  author =       "B. Velikson and T. Garel and J.-C. Niel and H. Orland
                 and J. C. Smith",
  title =        "Conformational distribution of heptaalanine:
                 {Analysis} using a new {Monte Carlo} chain growth
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "10",
  pages =        "1216--1233",
  month =        dec,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540131006",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Colonna:1992:CAE,
  author =       "Fran{\c{c}}ois Colonna and Earl Evleth and J{\'a}nos
                 G. {\'A}ngy{\'a}n",
  title =        "Critical analysis of electric field modeling:
                 {Formamide}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "10",
  pages =        "1234--1245",
  month =        dec,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540131007",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Yahiro:1992:VPAb,
  author =       "Shuichi Yahiro and Yasuhiko Gondo",
  title =        "Vector processing algorithm for electron repulsion
                 integrals in {Ab Initio HF} calculation based upon the
                 {PK} supermatrix",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "10",
  pages =        "1246--1254",
  month =        dec,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540131008",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Polavarapu:1992:ICM,
  author =       "P. L. Polavarapu and C. S. Ewig",
  title =        "Ab initio computed molecular structures and energies
                 of the conformers of glucose",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "10",
  pages =        "1255--1261",
  month =        dec,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540131009",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:CSG,
  author =       "Gordon M. Crippen and Andrew S. Smellie and Wendy W.
                 Richardson",
  title =        "Conformational sampling by a general linearized
                 embedding algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "10",
  pages =        "1262--1274",
  month =        dec,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540131010",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1992:Mj,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "13",
  number =       "10",
  pages =        "fmi",
  month =        dec,
  year =         "1992",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540131001",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:19 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:E,
  author =       "Norman L. Allinger and Paul von R. Schleyer",
  title =        "Editorial",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "1--1",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schoeller:1993:RBP,
  author =       "Wolfgang W. Schoeller and J{\"o}rg Strutwolf and
                 Wilfried Haug and Thilo Busch",
  title =        "Rotational barrier in phosphatriafulvene: an {MCSCF}
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "3--7",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fulscher:1993:ERI,
  author =       "Markus P. F{\"u}lscher and Per-Olof Widmark",
  title =        "An electron repulsion integral compression algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "8--12",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zakrzewski:1993:VAG,
  author =       "Vyacheslav G. Zakrzewski and Wolfgang von Niessen",
  title =        "Vectorizable algorithm for green function and
                 many-body perturbation methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "13--18",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Knapp:1993:LMC,
  author =       "E. W. Knapp and A. Irgens-Defregger",
  title =        "Off-lattice {Monte Carlo} method with constraints:
                 {Long}-time dynamics of a protein model without
                 nonbonded interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "19--29",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ryu:1993:OUR,
  author =       "Ungsik Ryu and Myeongcheol Kim and Yoon Sup Lee",
  title =        "Optimal use of the recurrence relations for the
                 evaluation of molecular integrals over {Cartesian
                 Gaussian} basis functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "30--36",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kolb:1993:MPH,
  author =       "Matthias Kolb and Walter Thiel",
  title =        "{MNDO} parameters for helium: {Optimization}, tests,
                 and application to endohedral fullerene--helium
                 complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "37--44",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kozelka:1993:FFP,
  author =       "Ji{\v{r}}{\'\i} Kozelka and Roger Savinelli and Gaston
                 Berthier and Jean-Pierre Flament and Richard Lavery",
  title =        "Force field for platinum binding to adenine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "45--53",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:SFMa,
  author =       "Eric Magnusson",
  title =        "Supplementary $d$ and $f$ functions in molecular wave
                 functions: {Optimum} and nonoptimum exponents",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "54--66",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:SFMb,
  author =       "Eric Magnusson",
  title =        "Supplementary $d$ and $f$ functions in molecular wave
                 functions at large and small internuclear separations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "67--74",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shaffer:1993:CCM,
  author =       "Alan A. Shaffer and Scott G. Wierschke",
  title =        "Comparison of computational methods applied to
                 oxazole, thiazole, and other heterocyclic compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "75--88",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jurema:1993:APQ,
  author =       "Marcus W. Jurema and George C. Shields",
  title =        "Ability of the {PM3} quantum-mechanical method to
                 model inter molecular hydrogen bonding between neutral
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "89--104",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Holst:1993:MSP,
  author =       "Michael Holst and Faisal Saied",
  title =        "Multigrid solution of the {Poisson--Boltzmann}
                 equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "105--113",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140114",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Glunt:1993:MCD,
  author =       "W. Glunt and T. L. Hayden and M. Raydan",
  title =        "Molecular conformations from distance matrices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "114--120",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140115",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/subjects/acc-stab-num-alg.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:BVR,
  author =       "Kenny B. Lipkowitz and Michael A. Peterson",
  title =        "Benzene is not very rigid",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "121--125",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140116",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Ma,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "1",
  pages =        "fmi",
  month =        jan,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jones:1993:PSM,
  author =       "Douglas M. Jones and Julia M. Goodfellow",
  title =        "Parallelization strategies for molecular simulation
                 using the {Monte Carlo} algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "127--137",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hanebeck:1993:REC,
  author =       "W. Hanebeck and J. Gasteiger",
  title =        "Rapid empirical calculation of the first ($n$ or
                 $\pi$) ionization potential of organic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "138--154",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:SNR,
  author =       "Alexandru T. Balaban and Cornel Catana",
  title =        "Search for nondegenerate real vertex invariants and
                 derived topological indexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "155--160",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:MSC,
  author =       "Frederick S. Lee and Zhen Tao Chu and Arieh Warshel",
  title =        "Microscopic and semimicroscopic calculations of
                 electrostatic energies in proteins by the {POLARIS} and
                 {ENZYMIX} programs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "161--185",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Goldstein:1993:ISG,
  author =       "Elisheva Goldstein and Suqian Jin and M. Robyn
                 Carrillo and Robert J. Cave",
  title =        "Ab initio study of the ground and excited states of
                 {HCP} and its isomer {HPC}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "186--194",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:MCSa,
  author =       "William L. Jorgensen and Toan B. Nguyen",
  title =        "{Monte Carlo} simulations of the hydration of
                 substituted benzenes with {OPLS} potential functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "195--205",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:MCSb,
  author =       "William L. Jorgensen and Ellen R. Laird and Toan B.
                 Nguyen and Julian Tirado-Rives",
  title =        "{Monte Carlo} simulations of pure liquid substituted
                 benzenes with {OPLS} potential functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "206--215",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Earley:1993:UEC,
  author =       "Clarke W. Earley",
  title =        "Use of effective core potentials for ab initio
                 calculations on molecular siloxanes and silicates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "216--225",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pothier:1993:MQN,
  author =       "Jo{\"e}L Pothier and Jacques Gabarro-Arpa and Marc {Le
                 Bret}",
  title =        "{MORMIN}: a quasi-{Newtonian} energy minimizer fitting
                 the nuclear {Overhauser} data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "226--236",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Agarwal:1993:DQI,
  author =       "Atul Agarwal and Ethan Will Taylor",
  title =        "{$3$-D QSAR} for intrinsic activity of {5-HT$_{1A}$}
                 receptor ligands by the method of comparative molecular
                 field analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "237--245",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Heiden:1993:FGM,
  author =       "W. Heiden and T. Goetze and J. Brickmann",
  title =        "Fast generation of molecular surfaces from {3D} data
                 fields with an enhanced ``marching cube'' algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "246--250",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:FCL,
  author =       "Andrew Holder",
  title =        "Further comments on the lack of homoaromaticity in
                 triquinacene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "251--251",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "2",
  pages =        "fmi",
  month =        feb,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fox:1993:ESE,
  author =       "Thomas Fox and Notker R{\"o}sch and Randy J. Zauhar",
  title =        "Electrostatic solvent effects on the electronic
                 structure of ground and excited states of molecules:
                 {Applications} of a cavity model based upon a finite
                 element method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "253--262",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dauchez:1993:VMF,
  author =       "Manuel Dauchez and Philippe Derreumaux and G{\'e}rard
                 Vergoten",
  title =        "Vibrational molecular force field of model compounds
                 with biologic interest. {II}. {Harmonic} dynamics of
                 both anomers of glucose in the crystalline state",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "263--277",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tasaki:1993:OCT,
  author =       "K. Tasaki and S. McDonald and J. W. Brady",
  title =        "Observations concerning the treatment of long-range
                 interactions in molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "278--284",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Glukhovtsev:1993:THM,
  author =       "Mikhail N. Glukhovtsev and Paul von Ragu{\'e} Schleyer
                 and Nicolaas J. R. van Eikema Hommes and Jose Walkimar
                 {De M. Carneiro} and Wolfram Koch",
  title =        "Is tetrahedral {H$_4^{2+}$} a minimum? {Anomalous}
                 behavior of popular basis sets with the standard $p$
                 exponents on hydrogen",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "285--294",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Guenot:1993:CEE,
  author =       "Jeanmarie Guenot and Peter A. Kollman",
  title =        "Conformational and energetic effects of truncating
                 nonbonded interactions in an aqueous protein dynamics
                 simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "295--311",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Debolt:1993:AMP,
  author =       "Stephen E. Debolt and Peter A. Kollman",
  title =        "{AMBERCUBE MD}, parallelization of {AMBER}'s molecular
                 dynamics module for distributed-memory hypercube
                 computers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "312--329",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "fast multipole method",
  onlinedate =   "7 Sep 2004",
}

@Article{Saunders:1993:SSL,
  author =       "Martin Saunders and Hugo Alejandro
                 Jim{\'e}nez-V{\'a}zquez",
  title =        "Stochastic searches for lactone and cycloalkene
                 conformers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "330--348",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{LeGrand:1993:RAM,
  author =       "Scott M. {Le Grand} and Kenneth M. {Merz Jr.}",
  title =        "Rapid approximation to molecular surface area via the
                 use of {Boolean} logic and look-up tables",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "349--352",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Urban:1993:CDE,
  author =       "Joseph J. Urban and George R. Famini",
  title =        "Conformational dependence of the electrostatic
                 potential-derived charges of dopamine: {Ramifications}
                 in molecular mechanics force field calculations in the
                 gas phase and in aqueous solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "353--362",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:FNR,
  author =       "Milan Randi{\'c}",
  title =        "Fitting of nonlinear regressions by orthogonalized
                 power series",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "363--370",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Szafran:1993:RSE,
  author =       "Miroslaw Szafran and Mati M. Karelson and Alan R.
                 Katritzky and Jacek Koput and Michael C. Zerner",
  title =        "Reconsideration of solvent effects calculated by
                 semiempirical quantum chemical methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "371--377",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140312",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Aa,
  author =       "Anonymous",
  title =        "Announcements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "378--378",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140313",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "3",
  pages =        "fmi",
  month =        mar,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Benassi:1993:CPH,
  author =       "Rois Benassi and Ugo Folli and Silvia Sbardellati and
                 Ferdinando Taddei",
  title =        "Conformational properties and homolytic bond cleavage
                 of organic peroxides. {I}. {An} empirical approach
                 based upon molecular mechanics and ab initio
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "379--391",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{vonOnciul:1993:MOS,
  author =       "Andreas Ritter von Onciul and Timothy Clark",
  title =        "Molecular orbital studies of enzyme mechanisms. {II}.
                 {Catalytic} oxidation of alcohols by liver alcohol
                 dehydrogenase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "392--400",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Valiron:1993:CPP,
  author =       "Pierre Valiron and {\'A}gnes Vib{\'o}k and Istv{\'a}n
                 Mayer",
  title =        "Comparison of a posteriori and a priori {BSSE}
                 correction schemes for {SCF} intermolecular energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "401--409",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pacios:1993:ADD,
  author =       "L. Fernandez Pacios",
  title =        "Analytical density-dependent representation of
                 {Hartree--Fock} atomic potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "410--421",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Holden:1993:PPC,
  author =       "James R. Holden and Zuyue Du and Herman L. Ammon",
  title =        "Prediction of possible crystal structures for {C}-,
                 {H}-, {N}-, {O}-, and {F}-containing organic
                 compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "422--437",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Salvino:1993:CAB,
  author =       "Joseph M. Salvino and Peter R. Seoane and Roland E.
                 Dolle",
  title =        "Conformational analysis of bradykinin by annealed
                 molecular dynamics and comparison to {NMR}-derived
                 conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "438--444",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shirsat:1993:DRH,
  author =       "Rajendra N. Shirsat and Ajay C. Limaye and Shridhar R.
                 Gadre",
  title =        "Development of a restricted {Hartree--Fock} program
                 {INDMOL} on {PARAM}: a highly parallel computer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "445--451",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:ISO,
  author =       "Gerardo Cisneros",
  title =        "Improved solutions to the one-center
                 {McMurchie--Davidson} tree search problem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "452--454",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tan:1993:YDM,
  author =       "Robert K.-Z. Tan and Stephen C. Harvey",
  title =        "{Yammp}: Development of a molecular mechanics program
                 using the modular programming method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "455--470",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Baginki:1993:EGP,
  author =       "Maciej Bagi{\'n}ki and Lucjan Piela and Jeffrey
                 Skolnick",
  title =        "The ethylene group as a peptide bond mimicking unit: a
                 theoretical conformational analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "471--477",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Baginki:1993:TCC,
  author =       "Maciej Bagi{\'n}ki and Lucjan Piela",
  title =        "Theoretical comparison of conformational properties of
                 molecules: {Conformational} probability maps and
                 similarity index",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "478--483",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140412",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{You:1993:FEA,
  author =       "Tony J. You and Stephen C. Harvey",
  title =        "Finite element approach to the electrostatics of
                 macromolecules with arbitrary geometries",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "484--501",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140413",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "4",
  pages =        "fmi",
  month =        apr,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rauhut:1993:MPC,
  author =       "Guntram Rauhut and Timothy Clark",
  title =        "Multicenter point charge model for high-quality
                 molecular electrostatic potentials from {AM1}
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "503--509",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{VonFreyberg:1993:MEE,
  author =       "Berthold {Von Freyberg} and Werner Braun",
  title =        "Minimization of empirical energy functions in proteins
                 including hydrophobic surface area effects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "510--521",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140503",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wang:1993:ICP,
  author =       "Peng Wang and Yala Zhang and Rainer Glaser and Andrew
                 Streitwieser and Paul von R. Schleyer",
  title =        "Ab initio calculations on phosphorus compounds. {II}.
                 {Effects} of disubstitution on ligand apicophilicity in
                 phosphoranes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "522--529",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alkorta:1993:CSB,
  author =       "Ibon Alkorta and Hugo O. Villar and Gustavo A.
                 Arteca",
  title =        "Comparative study between ab initio and semiempirical
                 electrostatic potentials on molecular surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "530--540",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bass:1993:SSC,
  author =       "Michael B. Bass and Rick L. Ornstein",
  title =        "Substrate specificity of cytochrome {P450cam} for {L}-
                 and {D}-norcamphor as studied by molecular dynamics
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "541--548",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140506",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:SLM,
  author =       "Taijin Zhou",
  title =        "Study of localized molecular orbitals using group
                 theory methods and its approach to the many-electron
                 correlation problem. {III}. {Orthogonal} bonded
                 functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "549--555",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zheng:1993:LCB,
  author =       "Qiang Zheng and Rakefet Rosenfeld and Sandor Vajda and
                 Charles Delisi",
  title =        "Loop closure via bond scaling and relaxation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "556--565",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schwegler:1993:AEC,
  author =       "Eric Schwegler and Pawel M. Kozlowski and Ludwik
                 Adamowicz",
  title =        "Application of explicitly correlated {Gaussian}
                 functions for calculations of the ground state of the
                 beryllium atom",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "566--570",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140509",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alkorta:1993:CAT,
  author =       "Ibon Alkorta and Hugo O. Villar and Raul E. Cachau",
  title =        "Conformational analysis of 2,3,6,7-tetrahydroazepines
                 with implications for {D$_1$}-selective benzazepines",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "571--578",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140510",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Battaglia:1993:FRC,
  author =       "Franco Battaglia and Emilio Gallicchio",
  title =        "{FORTRAN} routine to compute {Born--Oppenheimer}
                 potential energy curves directly from spectroscopic
                 data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "579--586",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140511",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/fortran3.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Orozco:1993:MIP,
  author =       "Modesto Orozco and F. J. Luque",
  title =        "Molecular interaction potential: a new tool for the
                 theoretical study of molecular reactivity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "587--602",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140512",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:CGH,
  author =       "K. Balasubramanian",
  title =        "Computer generation of {Hadamard} matrices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "603--619",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140513",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alkorta:1993:CME,
  author =       "Ibon Alkorta and Hugo O. Villar and Juan J. Perez",
  title =        "Comparison of methods to estimate the free energy of
                 {solvation:Importance} in the modulation of the
                 affinity of 3-benzazepines for the {D$_1$} receptor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "620--626",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140514",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Me,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "5",
  pages =        "fmi",
  month =        may,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:21 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cordeiro:1993:ICW,
  author =       "M. Nat{\'a}lia D. S. Cordeiro and Jos{\'e} A. N. F.
                 Gomes",
  title =        "Ab initio copper--water interaction potential for the
                 simulation of aqueous solutions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "629--638",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140602",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:THB,
  author =       "Karl Jug and Gerald Geudtner",
  title =        "Treatment of hydrogen bonding in {SINDO1}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "639--646",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140603",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:MSP,
  author =       "Mercedes Rubio and Francisco Torrens and Jos{\'e}
                 S{\'a}nchez-Mar{\'\i}n",
  title =        "Are most of the stationary points in a molecular
                 association minima? {Application} of {Fraga}'s
                 potential to benzene--benzene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "647--654",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140604",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:MMC,
  author =       "Norman L. Allinger and Yi Fan",
  title =        "Molecular mechanics calculations {(MM3)} on sulfones",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "655--666",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140605",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Toth:1993:MCS,
  author =       "Katalin T{\'o}th and Tapani A. Pakkanen",
  title =        "Model calculations for small closed-ring {CdS}
                 clusters and chemisorption processes by a quantum
                 chemical cluster approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "667--672",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140606",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stradella:1993:TCS,
  author =       "Omar G. Stradella and Giorgina Corongiu and Enrico
                 Clementi",
  title =        "Techniques for the compression of sequences of integer
                 numbers and real numbers with fixed absolute
                 precision",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "673--679",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140607",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sousa:1993:MFO,
  author =       "C. Sousa and J. Casanovas and J. Rubio and F. Illas",
  title =        "{Madelung} fields from optimized point charges for ab
                 initio cluster model calculations on ionic systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "680--684",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140608",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pranata:1993:RBC,
  author =       "Julianto Pranata",
  title =        "Relative basicities of carboxylate lone pairs in
                 aqueous solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "685--690",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140609",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kolossvary:1993:TFC,
  author =       "Istv{\'a}n Kolossv{\'a}ry and Wayne C. Guida",
  title =        "Torsional flexing: {Conformational} searching of
                 cyclic molecules in biased internal coordinate space",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "691--698",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140610",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Norris:1993:TSP,
  author =       "Kathryn E. Norris and George B. Bacskay and Jill E.
                 Gready",
  title =        "Theoretical study of ``protonated pyruvate'': a
                 methylhydroxycarbene--carbon dioxide complex ---
                 implications for the decarboxylation of pyruvic acid",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "699--714",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140611",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:SSC,
  author =       "Carl W. David",
  title =        "Sprouting side chain conformations in {X-PLOR}
                 simulations of peptides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "715--717",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140612",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:GMM,
  author =       "Gustavo A. Arteca",
  title =        "Global measure of molecular flexibility and shape
                 fluctuations about conformational minima",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "718--727",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140613",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Morales:1993:PIT,
  author =       "Juan J. Morales",
  title =        "Path integral theory: an improved simulation for the
                 forces in semiclassic systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "728--735",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140614",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Boughton:1993:CBP,
  author =       "James W. Boughton and Peter Pulay",
  title =        "Comparison of the {Boys} and {Pipek--Mezey}
                 localizations in the local correlation approach and
                 automatic virtual basis selection",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "736--740",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140615",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hermann:1993:CHI,
  author =       "Robert B. Hermann",
  title =        "Calculation of hydrophobic interactions from molecular
                 dynamics, surface areas, and experimental hydrocarbon
                 solubilities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "741--750",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140616",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Polavarapu:1993:CFC,
  author =       "P. L. Polavarapu",
  title =        "Chiral force constants: {Recommendations} for the
                 presentation of internal coordinate force constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "751--752",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140617",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Mf,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "6",
  pages =        "fmi",
  month =        jun,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140601",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:MMS,
  author =       "Kuohsiang Chen and Norman L. Allinger",
  title =        "A molecular mechanics study of alkyl peroxides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "755--768",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140702",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Koslowski:1993:LCL,
  author =       "T. Koslowski and W. {Von Niessen}",
  title =        "Linear combination of {Lanczos} vectors: a
                 storage-efficient algorithm for sparse matrix
                 eigenvector computations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "769--774",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140703",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/authors/l/lanczos-cornelius.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kolb:1993:BMM,
  author =       "Matthias Kolb and Walter Thiel",
  title =        "Beyond the {MNDO} model: {Methodical} considerations
                 and numerical results",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "775--789",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140704",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Tuffery:1993:CCS,
  author =       "P. Tuff{\'e}ry and C. Etchebest and S. Hazout and R.
                 Lavery",
  title =        "A critical comparison of search algorithms applied to
                 the optimization of protein side-chain conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "790--798",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140705",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Aleman:1993:SPD,
  author =       "Carlos Alem{\'a}n and F. J. Luque and M. Orozco",
  title =        "Suitability of the {PM3}-derived molecular
                 electrostatic potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "799--808",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140706",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pratt:1993:HDS,
  author =       "Lawrence M. Pratt and C. C. Chu",
  title =        "Hydrolytic degradation of $\alpha$-substituted
                 polyglycolic acids: a semiempirical computational
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "809--817",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140707",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Feyereisen:1993:IDS,
  author =       "Martin W. Feyereisen and Rick A. Kendall and Jeff
                 Nichols and David Dame and Joseph T. Golab",
  title =        "Implementation of the direct {SCF} and {RPA} methods
                 on loosely coupled networks of workstations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "818--830",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140708",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hardy:1993:CAM,
  author =       "B. J. Hardy and A. Sarko",
  title =        "Conformational analysis and molecular dynamics
                 simulation of cellobiose and larger cellooligomers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "831--847",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140709",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hardy:1993:MDS,
  author =       "B. J. Hardy and A. Sarko",
  title =        "Molecular dynamics simulation of cellobiose in water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "848--857",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140710",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Stouch:1993:CDE,
  author =       "Terry R. Stouch and Donald E. Williams",
  title =        "Conformational dependence of electrostatic
                 potential-derived charges: {Studies} of the fitting
                 procedure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "858--866",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140711",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shimada:1993:ECC,
  author =       "Jiro Shimada and Hiroki Kaneko and Toshikazu Takada",
  title =        "Efficient calculations of {Coulombic} interactions in
                 biomolecular simulations with periodic boundary
                 conditions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "867--878",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140712",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "fast multipole method",
  onlinedate =   "7 Sep 2004",
}

@Article{Anonymous:1993:Mg,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "7",
  pages =        "fmi",
  month =        jul,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140701",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Orozco:1993:ISB,
  author =       "Modesto Orozco and F. J. Luque",
  title =        "Ab initio study of bond stretching: {Implications} in
                 force-field parametrization for molecular mechanics and
                 dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "881--894",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140802",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Csonka:1993:ACR,
  author =       "G. I. Csonka",
  title =        "Analysis of the core-repulsion functions used in {AM1}
                 and {PM3} semiempirical calculations: {Conformational}
                 analysis of ring systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "895--898",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140803",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Leuwerink:1993:MDC,
  author =       "E. T. H. Leuwerink and S. Harkema and W. J. Briels and
                 D. Feil",
  title =        "Molecular dynamics of 18-crown-6 complexes with
                 alkali--metal cations and urea: {Prediction} of their
                 conformations and comparison with data from the
                 {Cambridge Structural Database}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "899--906",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140804",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Haase:1993:SMG,
  author =       "Frank Haase and Reinhart Ahlrichs",
  title =        "Semidirect {MP2} gradient evaluation on workstation
                 computers: the {MPGRAD} program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "907--912",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140805",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schwerdtfeger:1993:TIT,
  author =       "Peter Schwerdtfeger and Josef Ischtwan",
  title =        "Theoretical investigations on thallium halides:
                 {Relativistic} and electron correlation effects in {T1
                 X} and {T1 X$_3$} compounds {(X F, C1, Br, and I)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "913--921",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140806",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rodriguez:1993:QCM,
  author =       "Jes{\'u}s Rodr{\'\i}guez and Francesc Manaut and
                 Ferran Sanz",
  title =        "Quantitative comparison of molecular electrostatic
                 potential distributions from several semiempirical and
                 ab initio wave functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "922--927",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140807",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Petke:1993:CDS,
  author =       "J. D. Petke",
  title =        "Cumulative and discrete similarity analysis of
                 electrostatic potentials and fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "928--933",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140808",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:CAC,
  author =       "Mark Froimowitz",
  title =        "Conformational analysis of cocaine, the potent analog
                 2$\beta$-carbomethoxy-3$\beta$-(4-fluorophenyl)tropane
                 {(CFT)}, and other dopamine reuptake blockers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "934--943",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140809",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Senderowitz:1993:MMS,
  author =       "Hanoch Senderowitz and Pinchas Aped and Benzion
                 Fuchs",
  title =        "Modified {MM2} scheme for computation of
                 {O\bond{}C\bond{}N}-containing systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "944--960",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140810",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:CCE,
  author =       "Eric Magnusson and Nigel W. Moriarty",
  title =        "Computational convergence of electronic structure
                 calculations of transition metal ligand complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "961--969",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140811",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:MCA,
  author =       "W. A. Sokalski and D. A. Keller and R. L. Ornstein and
                 R. Rein",
  title =        "Multipole correction of atomic monopole models of
                 molecular charge distribution. {I}. {Peptides}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "970--976",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140812",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schweitzer:1993:APP,
  author =       "Robert C. Schweitzer and Gary W. Small",
  title =        "Application of parallel processing techniques to
                 improving the efficiency of {MM2} molecular mechanics
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "977--985",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140813",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jensen:1993:EOE,
  author =       "James O. Jensen and Arthur H. Carrieri and Constantine
                 P. Vlahacos and Daniel Zeroka and Hendrik F. Hameka and
                 Clifton N. Merrow",
  title =        "Evaluation of one-electron integrals for arbitrary
                 operators {$V(r)$} over {Cartesian Gaussians}:
                 {Application} to inverse-square distance and {Yukawa}
                 operators",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "986--994",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140814",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cannon:1993:AFF,
  author =       "John F. Cannon",
  title =        "{AMBER} force-field parameters for guanosine
                 triphosphate and its imido and methylene analogs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "995--1005",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140815",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Mh,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "8",
  pages =        "fmi",
  month =        aug,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140801",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pitt:1993:AKB,
  author =       "William R. Pitt and Judith Murray-Rust and Julia M.
                 Goodfellow",
  title =        "{AQUARIUS2}: {Knowledge}-based modeling of solvent
                 sites around proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1007--1018",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140902",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Viswanadhan:1993:AMU,
  author =       "Vellarkad N. Viswanadhan and M. Rami Reddy and Russell
                 J. Bacquet and Mark D. Erion",
  title =        "Assessment of methods used for predicting
                 lipophilicity: {Application} to nucleosides and
                 nucleoside bases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1019--1026",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140903",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:ISH,
  author =       "David Feller and Martin W. Feyereisen",
  title =        "Ab initio study of hydrogen bonding in the
                 phenol--water system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1027--1035",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140904",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Su:1993:NMD,
  author =       "Zhengwei Su",
  title =        "New method for the derivation of net atomic charges
                 from the electrostatic potential",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1036--1041",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140905",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{White:1993:QSL,
  author =       "David White and B. Craig Taverner and P. G. L. Leach
                 and Neil J. Coville",
  title =        "Quantification of substituent and ligand size by the
                 use of solid angles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1042--1049",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140906",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:CSM,
  author =       "A. K. Ghose and E. P. Jaeger and P. J. Kowalczyk and
                 M. L. Peterson and A. M. Treasurywala",
  title =        "Conformational searching methods for small molecules.
                 {I}. {Study} of the sybyl search method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1050--1065",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140907",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:CFF,
  author =       "Donald E. Williams and Terry R. Stouch",
  title =        "Characterization of force fields for lipid molecules:
                 {Applications} to crystal structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1066--1076",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140908",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:NCR,
  author =       "Marvin Waldman and A. T. Hagler",
  title =        "New combining rules for rare gas {van der Waals}
                 parameters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1077--1084",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140909",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:TGO,
  author =       "Jon Baker",
  title =        "Techniques for geometry optimization: a comparison of
                 {Cartesian} and natural internal coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1085--1100",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140910",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:NAR,
  author =       "George P. Ford and Bingze Wang",
  title =        "New approach to the rapid semiempirical calculation of
                 molecular electrostatic potentials based on the {AM1}
                 wave function: {Comparison} with ab initio {HF\slash
                 6-31g*} results",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1101--1111",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140911",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Harrison:1993:SEC,
  author =       "Robert W. Harrison",
  title =        "Stiffness and energy conservation in molecular
                 dynamics: an improved integrator",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1112--1122",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140912",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Ab,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "1123--1123",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140913",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Mi,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "9",
  pages =        "fmi",
  month =        sep,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540140901",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:CSM,
  author =       "H. R. Karfunkel and B. Rohde and F. J. J. Leusen and
                 R. J. Gdanitz and G. Rihs",
  title =        "Continuous similarity measure between nonoverlapping
                 {X}-ray powder diagrams of different crystal
                 modifications",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1125--1135",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141002",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:CIE,
  author =       "C. Kozmutza and E. Kapuy and E. M. Evleth",
  title =        "Calculation of the interaction energy in a localized
                 representation for a trimer {(Ne$_3$)} system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1136--1141",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141003",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Brode:1993:PDS,
  author =       "Stefan Brode and Hans Horn and Michael Ehrig and Diane
                 Moldrup and Julia E. Rice and Reinhart Ahlrichs",
  title =        "Parallel direct {SCF} and gradient program for
                 workstation clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1142--1148",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141004",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Heidrich:1993:IMM,
  author =       "Dietmar Heidrich and Nicolaas J. R. {Van Eikema
                 Hommes} and Paul von Ragu{\'e} Schleyer",
  title =        "Ab initio models for multiple-hydrogen exchange:
                 {Comparison} of cyclic four- and six-center systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1149--1163",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141005",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Soo:1993:DCP,
  author =       "Von-Wun Soo and Jan-Fu Hwang and Tung-Bo Chen and Chin
                 Yu",
  title =        "Divide-and-conquer, pattern matching, and relaxation
                 methods in interpretation of 2-{D NMR} spectra of
                 polypeptides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1164--1171",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141006",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Walker:1993:SGE,
  author =       "P. Duane Walker and Gustavo A. Arteca and Paul G.
                 Mezey",
  title =        "Shape groups of the electronic isodensity surfaces for
                 small molecules: {Shapes} of 10-electron hydrides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1172--1183",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141007",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pearlman:1993:CND,
  author =       "David A. Pearlman and Mark A. Murcko",
  title =        "{CONCEPTS}: New dynamic algorithm for de novo drug
                 suggestion",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1184--1193",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141008",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Godzik:1993:LRG,
  author =       "Adam Godzik and Andrzej Kolinski and Jeffrey
                 Skolnick",
  title =        "Lattice representations of globular proteins: {How}
                 good are they?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1194--1202",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141009",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:LRM,
  author =       "J. Fern{\'a}ndez Rico",
  title =        "Long-range multicenter integrals with {Slater}
                 functions: {Gauss} transform-based methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1203--1211",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141010",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zhang:1993:LNA,
  author =       "Guihua Zhang and Tamar Schlick",
  title =        "{LIN}: a new algorithm to simulate the dynamics of
                 biomolecules by combining implicit-integration and
                 normal mode techniques",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1212--1233",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141011",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:ISM,
  author =       "Mariusz Klobukowski",
  title =        "Ab initio {SCF} and {M{\o}ller--Plesset} studies on
                 hexafluorides of selenium and tellurium",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1234--1239",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141012",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Carlson:1993:AFE,
  author =       "Heather A. Carlson and Toan B. Nguyen and Modesto
                 Orozco and William L. Jorgensen",
  title =        "Accuracy of free energies of hydration for organic
                 molecules from 6-31g*-derived partial charges",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1240--1249",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141013",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Katagi:1993:MPS,
  author =       "Toshiyuki Katagi",
  title =        "{MNDO-PM3} study on model cytochrome {P450}-mediated
                 desulfuration of thiophosphoryl trifluoride,
                 trimethylphosphine sulfide, and trimethyl
                 phosphorothionate",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "1250--1257",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141014",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Nov 30 08:57:33 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Mj,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "10",
  pages =        "fmi",
  month =        oct,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141001",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dauber-Osguthorpe:1993:PMM,
  author =       "Pnina Dauber-Osguthorpe and David J. Osguthorpe",
  title =        "Partitioning the motion in molecular dynamics
                 simulations into characteristic modes of motion",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1259--1271",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Eisenhaber:1993:ISA,
  author =       "Frank Eisenhaber and Patrick Argos",
  title =        "Improved strategy in analytic surface calculation for
                 molecular systems: {Handling} of singularities and
                 computational efficiency",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1272--1280",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kouwijzer:1993:CTF,
  author =       "M. L. C. E. Kouwijzer and B. P. {Van Eijck} and S. J.
                 Kroes and J. Kroon",
  title =        "Comparison of two force fields by molecular dynamics
                 simulations of glucose crystals: {Effect} of using
                 {Ewald} sums",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1281--1289",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zachmann:1993:SSS,
  author =       "Carl-Dieter Zachmann and Stefan Michael Kast and Alla
                 Sariban and J{\"u}rgen Brickmann",
  title =        "Self-Similarity of solvent-accessible surfaces of
                 biological and synthetical macromolecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1290--1300",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Anders:1993:OAL,
  author =       "Ernst Anders and Rainer Koch and Peter Freunscht",
  title =        "Optimization and application of lithium parameters for
                 {PM3}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1301--1312",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Smith:1993:CRP,
  author =       "Douglas A. Smith and Douglas A. Smith and S.
                 Vijayakumar",
  title =        "Critical reevaluation of proximity effects in the
                 barton oxidation and related intramolecular reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1313--1319",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:GMA,
  author =       "M. Dagher and H. Kobeissi and M. Kobressi and J.
                 D'Incan and C. Effantin",
  title =        "Generalized {Morse} analytic function for the ``true''
                 diatomic potential of the {RKR} type",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1320--1325",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Jurema:1993:MMW,
  author =       "Marcus W. Jurema and Karl N. Kirschner and George C.
                 Shields",
  title =        "Modeling of magic water clusters {(H$_2$O)$_{20}$} and
                 {(H$_2$O)$_{21}$H$^+$} with the {PM3}
                 quantum-mechanical method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1326--1332",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hansmann:1993:PPC,
  author =       "Ulrich H. E. Hansmann and Yuko Okamoto",
  title =        "Prediction of peptide conformation by multicanonical
                 algorithm: New approach to the multiple-minima
                 problem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1333--1338",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:COC,
  author =       "Jon Baker and Doreen Bergeron",
  title =        "Constrained optimization in {Cartesian} coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1339--1346",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schmidt:1993:GAM,
  author =       "Michael W. Schmidt and Kim K. Baldridge and Jerry A.
                 Boatz and Steven T. Elbert and Mark S. Gordon and Jan
                 H. Jensen and Shiro Koseki and Nikita Matsunaga and
                 Kiet A. Nguyen and Shujun Su and Theresa L. Windus and
                 Michel Dupuis and John A. {Montgomery Jr.}",
  title =        "General atomic and molecular electronic structure
                 system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1347--1363",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:ULD,
  author =       "D. B. Chesnut and B. E. Rusiloski and K. D. Moore and
                 D. A. Egolf",
  title =        "Use of locally dense basis sets for nuclear magnetic
                 resonance shielding calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1364--1375",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Po:1993:IMO,
  author =       "Henry N. Po and Fillmore Freeman and Choonsun Lee and
                 Warren J. Hehre",
  title =        "Ab initio molecular orbital calculations for
                 3,6-dihydro-1,2-dithiin and 3,6-dihydro-1,2-dioxin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1376--1384",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141114",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{McGarrah:1993:AGA,
  author =       "D. B. McGarrah and R. S. Judson",
  title =        "Analysis of the genetic algorithm method of molecular
                 conformation determination",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1385--1395",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141115",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Garcia:1993:CMR,
  author =       "Angel E. Garc{\'\i}a and Lewis Stiller",
  title =        "Computation of the mean residence time of water in the
                 hydration shells of biomolecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1396--1406",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141116",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Judson:1993:CSM,
  author =       "R. S. Judson and E. P. Jaeger and A. M. Treasurywala
                 and M. L. Peterson",
  title =        "Conformational searching methods for small molecules.
                 {II}. {Genetic} algorithm approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "1407--1414",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141117",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Mk,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "11",
  pages =        "fmi",
  month =        nov,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bruccoleri:1993:GPI,
  author =       "Robert E. Bruccoleri",
  title =        "Grid positioning independence and the reduction of
                 self-energy in the solution of the {Poisson--Boltzmann}
                 equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1417--1422",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Clare:1993:SEV,
  author =       "B. W. Clare and P. J. Jennings and J. C. L. Cornish
                 and G. Talukder and C. P. Lund and G. T. Hefter",
  title =        "Simulation of the electronic and vibrational structure
                 of hydrogenated amorphous silicon using cluster
                 models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1423--1428",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rendell:1993:DDP,
  author =       "Alistair P. Rendell and Martyn F. Guest and Rick A.
                 Kendall",
  title =        "Distributed data parallel coupled-cluster algorithm:
                 {Application} to the 2-hydroxypyridine\slash 2-pyridone
                 tautomerism",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1429--1439",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Huzinaga:1993:EDP,
  author =       "S. Huzinaga and E. Miyoshi and M. Sekiya",
  title =        "Electric dipole polarity of diatomic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1440--1445",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Murcko:1993:CAH,
  author =       "Mark A. Murcko and B. Govinda Rao",
  title =        "Conformational analysis of {HIV} protease inhibitors.
                 {I}. {Rotation} of the amide group adjacent to the
                 {P'$_1$} decahydroisoquinoline ring system in {Ro
                 31-8959} and related systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1446--1453",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Valdes-Perez:1993:ATS,
  author =       "Ra{\'u}al E. Vald{\'e}s-P{\'e}rez",
  title =        "Algorithm to test the structural plausibility of a
                 proposed elementary reaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1454--1459",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dixon:1993:EOO,
  author =       "Steven L. Dixon and Peter C. Jurs",
  title =        "Estimation of {$pK_a$} for organic oxyacids using
                 calculated atomic charges",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1460--1467",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:BPF,
  author =       "Jerzy Cioslowski and Ernst Joachim Weniger",
  title =        "Bulk properties from finite cluster calculations.
                 {VIII}. {Benchmark} calculations of the efficiency of
                 extrapolation methods for the {HF} and {MP2} energies
                 of polyacenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1468--1481",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Park:1993:DNA,
  author =       "Je Myung Park and Kyoung Tai No and Mu Shik Jhon and
                 Harold A. Scheraga",
  title =        "Determination of net atomic charges using a modified
                 partial equalization of orbital electronegativity
                 method. {III}. {Application} to halogenated and
                 aromatic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1482--1490",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Domotor:1993:EPH,
  author =       "Gy. D{\"o}m{\"o}t{\"o}r and M. I. B{\'a}n and L. L.
                 Stach{\'o}",
  title =        "Experiences and practical hints on using the {DDRP}
                 method, illustrated by the example of the {H$_2$ + H}
                 reaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1491--1497",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Orozco:1993:CBM,
  author =       "Modesto Orozco and William L. Jorgensen and F. J.
                 Luque",
  title =        "Comparison of {6-31G*}-based {MST\slash SCRF} and
                 {FEP} evaluations of the free energies of hydration for
                 small neutral molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1498--1503",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:CAC,
  author =       "Kenneth B. Wiberg and Paul R. Rablen",
  title =        "Comparison of atomic charges derived via different
                 procedures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1504--1518",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:FND,
  author =       "Hafez Kobeissi and Chafia H. Trad and Majida
                 Kobeissi",
  title =        "``Full numerical'' diatomic matrix elements:
                 {Simplified} shooting method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1519--1522",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141214",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gardner:1993:IMO,
  author =       "Peter J. Gardner and Steve R. Preston and Rachel
                 Siertsema and Derek Steele",
  title =        "Ab initio molecular orbital studies for compounds of
                 magnesium",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1523--1533",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141215",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Illas:1993:BMH,
  author =       "F. Illas and L. Roset and J. M. Ricart and J. Rubio",
  title =        "Basis-Modified hydrogen atoms as embedding atoms in ab
                 initio chemisorption cluster model calculations on {Si}
                 surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1534--1544",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141216",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Frau:1993:TCL,
  author =       "J. Frau and J. Donoso and F. Mu{\~n}oz and F.
                 Garc{\'\i}a Blanco",
  title =        "Theoretical calculations of $\beta$-lactam
                 antibiotics. {V}. {AM1} calculations of hydrolysis of
                 cephalothin in gaseous phase and influence of the
                 solvent",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1545--1552",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141217",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Eggenberger:1993:UMD,
  author =       "Rolf Eggenberger and Stefan Gerber and Hanspeter Huber
                 and Debra Searles and Marc Welker",
  title =        "Use of molecular dynamics simulations with ab initio
                 {SCF} calculations for the determination of the
                 deuterium quadrupole coupling constant in liquid water
                 and bond lengths in ice",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1553--1560",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141218",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Griffin:1993:EAC,
  author =       "Lawrence L. Griffin and David J. McAdoo and Santiago
                 Olivella",
  title =        "Evaluation of {AM1}-calculated radical cation
                 ion-neutral complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1561--1574",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141219",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Waller:1993:TIP,
  author =       "Chris L. Waller and James D. McKinney",
  title =        "Theoretical investigation into the potential of
                 halogenated methanes to undergo reductive metabolism",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "1575--1579",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141220",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1993:Ml,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "14",
  number =       "12",
  pages =        "fmi",
  month =        dec,
  year =         "1993",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540141201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bofill:1994:UHM,
  author =       "Josep Maria Bofill",
  title =        "Updated {Hessian} matrix and the restricted step
                 method for locating transition structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "1--11",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alhambra:1994:CNQ,
  author =       "C. Alhambra and F. J. Luque and Modesto Orozco",
  title =        "Comparison of {NDDO} and quasi- ab initio approaches
                 to compute semiempirical molecular electrostatic
                 potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "12--22",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:HPU,
  author =       "Carl W. David",
  title =        "Hydrating peptides using a sprouting technique",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "23--27",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shimada:1994:PFM,
  author =       "Jiro Shimada and Hiroki Kaneko and Toshikazu Takada",
  title =        "Performance of fast multipole methods for calculating
                 electrostatic interactions in biomacromolecular
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "28--43",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "fast multipole method",
  onlinedate =   "7 Sep 2004",
}

@Article{Young:1994:IDP,
  author =       "William S. Young and Charles L. {Brooks III}",
  title =        "Implementation of a data parallel, logical domain
                 decomposition method for interparticle interactions in
                 molecular dynamics of structured molecular fluids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "44--53",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zhang:1994:NRO,
  author =       "Zhenghong Zhang and Pawel M. Kozlowski and Ludwik
                 Adamowicz",
  title =        "{Newton--Raphson} optimization of the explicitly
                 correlated {Gaussian} functions for calculations of the
                 ground state of the helium atom",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "54--60",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{York:1994:SSS,
  author =       "D. M. York and L. J. Bartolotti and T. A. Darden and
                 L. G. Pedersen and M. W. Anderson",
  title =        "Simulations of the solution structure of {HIV-1}
                 protease in the presence and absence of bound zinc",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "61--71",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Okunbor:1994:CNM,
  author =       "Daniel I. Okunbor and Robert D. Skeel",
  title =        "Canonical numerical methods for molecular dynamics
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "72--79",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schwieters:1994:DFE,
  author =       "Charles D. Schwieters and Herschel Rabitz",
  title =        "Display of the flow of energy in molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "80--89",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Furuki:1994:GPR,
  author =       "Takao Furuki and Akihiro Umeda and Minoru Sakurai and
                 Yoshio Inoue and Riichir{\^o} Ch{\^u}j{\^o} and Kazuaki
                 Harata",
  title =        "General parameterization of a reaction field theory
                 combined with the boundary element method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "90--104",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pearlman:1994:FED,
  author =       "David A. Pearlman",
  title =        "Free energy derivatives: a new method for probing the
                 convergence problem in free energy calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "105--123",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Ma,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "1",
  pages =        "fmi",
  month =        jan,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gelabert:1994:AWM,
  author =       "Ricard Gelabert and Miquel Moreno and Jos{\'e} M.
                 Lluch",
  title =        "Applicability of the {WKB} method in asymmetric double
                 wells with degenerate and nondegenerate minima",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "125--131",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Janoschek:1994:CRO,
  author =       "Rudolf Janoschek and Walter M. F. Fabian and Gert
                 Kollenz and C. Oliver Kappe",
  title =        "Conformation and reactivity of $\alpha$-oxo-ketenes:
                 ab initio and semiempirical {(AM1, PM3)} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "132--143",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Neto:1994:PAC,
  author =       "J. J. Soares Neto",
  title =        "Parallel algorithm for calculating ro-vibrational
                 states of diatomic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "144--148",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Lin:1994:FES,
  author =       "Ching-Lung Lin and Robert H. Wood",
  title =        "Free energy of solvation of a small {Lennard-Jones}
                 particle",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "149--154",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Forster:1994:RNO,
  author =       "Mark J. Forster and Barbara Mulloy",
  title =        "Rationalizing nuclear {Overhauser} effect data for
                 compounds adopting multiple-solution conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "155--161",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Maple:1994:DCI,
  author =       "J. R. Maple and M.-J. Hwang and T. P. Stockfisch and
                 U. Dinur and M. Waldman and C. S. Ewig and A. T.
                 Hagler",
  title =        "Derivation of class {II} force fields. {I}.
                 {Methodology} and quantum force field for the alkyl
                 functional group and alkane molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "162--182",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Rodriguez:1994:SSC,
  author =       "Jes{\'u}s Rodr{\'\i}guez",
  title =        "Semiempirical study of compounds with intramolecular
                 {O {H{\ldots}O}} hydrogen bonds. {II}. {Further}
                 verification of a modified {MNDO} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "183--189",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Malhotra:1994:USD,
  author =       "Arun Malhotra and Robert K.-Z. Tan and Stephen C.
                 Harvey",
  title =        "Utilization of shape data in molecular mechanics using
                 a potential based on spherical harmonic surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "190--199",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Wang:1994:ACD,
  author =       "Bingze Wang and George P. Ford",
  title =        "Atomic charges derived from a fast and accurate method
                 for electrostatic potentials based on modified {AM1}
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "200--207",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Hardy:1994:CSH,
  author =       "Barry J. Hardy and Richard W. Pastor",
  title =        "Conformational sampling of hydrocarbon and lipid
                 chains in an orienting potential",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "208--226",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Glunt:1994:PDM,
  author =       "W. Glunt and T. L. Hayden and M. Raydan",
  title =        "Preconditioners for distance matrix algorithms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "227--232",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Leach:1994:RBA,
  author =       "Andrew R. Leach and Richard A. Lewis",
  title =        "A ring-bracing approach to computer-assisted ligand
                 design",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "233--240",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pratt:1994:CSH,
  author =       "Lawrence M. Pratt and C. C. Chu",
  title =        "Computational study of the hydrolysis of degradable
                 polysaccharide biomaterials: {Substituent} effects on
                 the hydrolytic mechanism",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "241--248",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150214",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Aa,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "249--249",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150215",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Mb,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "2",
  pages =        "fmi",
  month =        feb,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:FFC,
  author =       "Norman L. Allinger and Yi Fan",
  title =        "Force field calculations {(MM3)} on glyoxal, quinones,
                 and related compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "251--268",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  note =         "See additions and corrections
                 \cite{Anonymous:1997:ACF}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Thery:1994:QMC,
  author =       "Vincent Th{\'e}ry and Daniel Rinaldi and Jean-Louis
                 Rivail and Bernard Maigret and Gy{\"o}rgy G. Ferenczy",
  title =        "Quantum mechanical computations on very large
                 molecular systems: the local self-consistent field
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "269--282",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:MMM,
  author =       "Ruifeng Liu and Norman L. Allinger",
  title =        "Molecular mechanics {(MM3)} calculations on alkyl
                 radicals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "283--299",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Buturovic:1994:FSR,
  author =       "Ljubomir J. Buturovi{\'c} and Temple F. Smith and
                 Sandor Vajda",
  title =        "Finite-state and reduced-parameter representations of
                 protein backbone conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "300--312",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sierraalta:1994:CSE,
  author =       "Anibal Sierraalta and Fernando Ruette",
  title =        "A comparative study of effective core potential and
                 full-electron calculations in {Mo} compounds. {I}. {An}
                 analysis of topological properties of bond charge
                 distribution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "313--321",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dorigo:1994:SLN,
  author =       "Andrea Dorigo and Paul von Ragu{\'e} Schleyer and
                 Pavel Hobza",
  title =        "The structures of {LiNC}, {NaNC}, and {KNC}:
                 {Potential} energy surface for the orbiting motion of
                 the metal cation around the {CN} group",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "322--332",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:MSA,
  author =       "Xiannong Chen and Libero Bartolotti and Khalid Ishaq
                 and Alexander Tropsha",
  title =        "Molecular simulation of alkyl boronic acids:
                 {Molecular} mechanics and solvation free energy
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "333--345",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Cai:1994:ISL,
  author =       "Z.-L. Cai",
  title =        "Ab initio study of low-lying electronic states of the
                 {PF$_2$} radical",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "346--350",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Debolt:1994:FEP,
  author =       "Stephen E. Debolt and David A. Pearlman and Peter A.
                 Kollman",
  title =        "Free energy perturbation calculations on parallel
                 computers: {Demonstrations} of scalable linear
                 speedup",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "351--373",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Ab,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "374--374",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Mc,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "3",
  pages =        "fmi",
  month =        mar,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Alvarez-Collado:1994:NCF,
  author =       "J. R. Alvarez-Collado",
  title =        "Normal coordinates--finite elements calculation of
                 {3D} vibrational energy levels: {Henon--Heiles} and
                 {Eckart} potentials, {H} molecule",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "377--384",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Csonka:1994:IMO,
  author =       "G. I. Csonka and P. Hencsei",
  title =        "Ab initio molecular orbital study of
                 1-fluorosilatrane",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "385--394",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:MIP,
  author =       "Vincenzo Barone and Carlo Adamo",
  title =        "Modulation of intramolecular proton transfer by
                 electronic excitation and environment: 2-{Pyridone} as
                 a case study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "395--404",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ramirez:1994:TSQ,
  author =       "F. J. Ram{\'\i}rez and V. Hern{\'a}ndez and J. T.
                 L{\'o}pez Navarrete",
  title =        "Transferable semiempirical quadratic force fields: the
                 case of polythiophene and shorter oligomers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "405--423",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Grimme:1994:MCS,
  author =       "S. Grimme",
  title =        "{MRD--CI} studies of vertical excitation energies of
                 unsaturated hydrocarbon molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "424--432",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ghomi:1994:MCS,
  author =       "Mahmoud Ghomi and Jean-Marc Victor and Charles
                 Henriet",
  title =        "{Monte Carlo} simulations on short single-stranded
                 oligonucleotides. {I}. {Application} to {RNA} trimers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "433--445",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Bachs:1994:OSC,
  author =       "M. Bachs and F. J. Luque and Modesto Orozco",
  title =        "Optimization of solute cavities and {van der Waals}
                 parameters in ab initio {MST-SCRF} calculations of
                 neutral molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "446--454",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Fernandez:1994:PFF,
  author =       "Berta Fern{\'a}ndez and Miguel A. R{\'\i}os",
  title =        "Parametrization of a force field for studying some
                 beta-lactams",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "455--465",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Pisani:1994:RDF,
  author =       "L. Pisani and E. Clementi",
  title =        "Relativistic {Dirac--Fock} calculations for
                 closed-shell molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "466--474",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Ac,
  author =       "Anonymous",
  title =        "Announcements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "475--475",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Md,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "4",
  pages =        "fmi",
  month =        apr,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Assfeld:1994:TAR,
  author =       "X. Assfeld and M. F. Ruiz-Lopez and J. Gonzalez and R.
                 Lopez and J. A. Sordo and T. L. Sordo",
  title =        "Theoretical analysis of the role of the solvent on the
                 reaction mechanisms: {One}-step versus two-step
                 ketene--imine cycloaddition",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "5",
  pages =        "479--487",
  month =        may,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Abagyan:1994:INM,
  author =       "Ruben Abagyan and Maxim Totrov and Dmitry Kuznetsov",
  title =        "{ICM} --- a new method for protein modeling and
                 design: applications to docking and structure
                 prediction from the distorted native conformation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "5",
  pages =        "488--506",
  month =        may,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150503",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Petitjean:1994:ACV,
  author =       "Michel Petitjean",
  title =        "On the analytical calculation of {van der Waals}
                 surfaces and volumes: {Some} numerical aspects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "5",
  pages =        "507--523",
  month =        may,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sternberg:1994:NAS,
  author =       "Ulrich Sternberg and Frank-Thomas Koch and Margit
                 M{\"o}llhoff",
  title =        "New approach to the semiempirical calculation of
                 atomic charges for polypeptides and large molecular
                 systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "5",
  pages =        "524--531",
  month =        may,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Derreumaux:1994:TNM,
  author =       "Philippe Derreumaux and Guihua Zhang and Tamar Schlick
                 and Bernard Brooks",
  title =        "A truncated {Newton} minimizer adapted for {CHARMM}
                 and biomolecular applications",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "5",
  pages =        "532--552",
  month =        may,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150506",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{FloriaN:1994:VAC,
  author =       "Jan Flori{\'a}N and Steve Scheiner",
  title =        "Variation of atomic charges during proton transfer in
                 hydrogen bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "5",
  pages =        "553--560",
  month =        may,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{French:1994:ARF,
  author =       "Alfred D. French and Michael K. Dowd",
  title =        "Analysis of the ring-form tautomers of psicose with
                 {MM3} (92)",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "5",
  pages =        "561--570",
  month =        may,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Ad,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "5",
  pages =        "571--571",
  month =        may,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150509",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Me,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "5",
  pages =        "fmi",
  month =        may,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Vahtras:1994:DOI,
  author =       "Olav Vahtras and Hans {\AA}rgren and Hans J{\o}rgen
                 Aa. Jensen",
  title =        "Direct one-index transformations in multiconfiguration
                 response calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "6",
  pages =        "573--579",
  month =        jun,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150602",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2004",
}

@Article{Battersby:1994:IBC,
  author =       "P. Battersby and J. R. Dean and S. M. Hitchen and W.
                 R. Tomlinson and P. M. Myers",
  title =        "Interaction between carbon dioxide and naphthalene: a
                 molecular modeling approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "6",
  pages =        "580--587",
  month =        jun,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150603",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2004",
}

@Article{Brodmeier:1994:AGA,
  author =       "Tilman Brodmeier and Ern{\"o} Pretsch",
  title =        "Application of genetic algorithms in molecular
                 modeling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "6",
  pages =        "588--595",
  month =        jun,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150604",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2004",
}

@Article{El-Nahas:1994:SSE,
  author =       "Ahmed M. El-Nahas and Paul von Ragu{\'e} Schleyer",
  title =        "Structures and stabilization energies of methyl anions
                 with main group substituents from the first five
                 periods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "6",
  pages =        "596--626",
  month =        jun,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150605",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2004",
}

@Article{Meza:1994:DSM,
  author =       "J. C. Meza and M. L. Martinez",
  title =        "Direct search methods for the molecular conformation
                 problem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "6",
  pages =        "627--632",
  month =        jun,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150606",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2004",
}

@Article{Arteca:1994:SAH,
  author =       "Gustavo A. Arteca",
  title =        "Shape analysis of hydrogen-bonded networks in
                 solvation clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "6",
  pages =        "633--643",
  month =        jun,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150607",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2004",
}

@Article{Clare:1994:ECB,
  author =       "B. W. Clare and G. Talukder and P. J. Jennings and J.
                 C. L. Cornish and G. T. Hefter",
  title =        "Effect of charge on bond strength in hydrogenated
                 amorphous silicon",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "6",
  pages =        "644--652",
  month =        jun,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150608",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2004",
}

@Article{DaCosta:1994:AOB,
  author =       "Herbert F. M. {Da Costa} and David A. Micha",
  title =        "Atomic orbital basis sets for molecular interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "6",
  pages =        "653--661",
  month =        jun,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150609",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2004",
}

@Article{David:1994:XPE,
  author =       "Carl W. David",
  title =        "{X-PLORing} extraribosomal peptide folding during
                 synthesis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "6",
  pages =        "662--665",
  month =        jun,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150610",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2004",
}

@Article{Anonymous:1994:Mf,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "6",
  pages =        "fmi",
  month =        jun,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150601",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2004",
}

@Article{Steinbach:1994:NSC,
  author =       "Peter J. Steinbach and Bernard R. Brooks",
  title =        "New spherical-cutoff methods for long-range forces in
                 macromolecular simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "7",
  pages =        "667--683",
  month =        jul,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150702",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Yoshioki:1994:IDG,
  author =       "Shuzo Yoshioki",
  title =        "Internal dynamics of a globular protein under external
                 force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "7",
  pages =        "684--703",
  month =        jul,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150703",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:TIC,
  author =       "Peter L. Cummins and Jill E. Gready",
  title =        "Thermodynamic integration calculations on the relative
                 free energies of complex ions in aqueous solution:
                 {Application} to ligands of dihydrofolate reductase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "7",
  pages =        "704--718",
  month =        jul,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150704",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:FNA,
  author =       "Donald E. Williams",
  title =        "Failure of net atomic charge models to represent the
                 {van der Waals} envelope electric potential of
                 $n$-alkanes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "7",
  pages =        "719--732",
  month =        jul,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150705",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dixon:1994:FGO,
  author =       "Steven L. Dixon and Peter C. Jurs",
  title =        "Fast geometry optimization using a modified extended
                 {H{\"u}ckel} method: {Results} for molecules containing
                 {H}, {C}, {N}, {O}, and {F}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "7",
  pages =        "733--746",
  month =        jul,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150706",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:IMC,
  author =       "Alexander V. Mitin",
  title =        "Iterative methods for the calculation of a few of the
                 lowest eigenvalues and corresponding eigenvectors of
                 the {$A X = \lambda B X$} equation with real symmetric
                 matrices of large dimension",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "7",
  pages =        "747--751",
  month =        jul,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150707",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Sun:1994:FFC,
  author =       "H. Sun",
  title =        "Force field for computation of conformational
                 energies, structures, and vibrational frequencies of
                 aromatic polyesters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "7",
  pages =        "752--768",
  month =        jul,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150708",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Li:1994:EMD,
  author =       "Fanbing Li and Weili Cui and Norman L. Allinger",
  title =        "Expanding molecular dynamics simulations to the {NMR}
                 time scale. {I}. {Studies} of conformational
                 interconversions of 1, 1-difluoro-4,
                 4-dimethylcycloheptane using {MM3-MD}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "7",
  pages =        "769--781",
  month =        jul,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150709",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Flores:1994:HPA,
  author =       "Jes{\'u}s R. Flores and P. Redondo",
  title =        "High-precision atomic computations from finite element
                 techniques: {Second}-order correlation energies for
                 {Be}, {Ca}, {Sr}, {Cd}, {Ba}, {Yb}, and {Hg}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "7",
  pages =        "782--790",
  month =        jul,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150710",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Mg,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "7",
  pages =        "fmi",
  month =        jul,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150701",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Ihlenfeldt:1994:HCI,
  author =       "Wolf Dietrich Ihlenfeldt and Johann Gasteiger",
  title =        "Hash codes for the identification and classification
                 of molecular structure elements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "793--813",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150802",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/hash.bib;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Palmer:1994:NIP,
  author =       "Ian J. Palmer and Janos Ladik",
  title =        "New implementation of a program to calculate
                 correlated band structures of polymers: an application
                 to the band structure of polyparaphenylene {(PPP)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "814--819",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150803",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gibrat:1994:NMA,
  author =       "Jean-fran{\c{c}}ois Gibrat and Jean Garnier and
                 Nobuhiro G{\=o}",
  title =        "Normal mode analysis of oligomeric proteins:
                 {Reduction} of the memory requirement by consideration
                 of rigid geometry and molecular symmetry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "820--837",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150804",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Clamp:1994:HMC,
  author =       "M. E. Clamp and P. G. Baker and C. J. Stirling and A.
                 Brass",
  title =        "Hybrid {Monte Carlo}: an efficient algorithm for
                 condensed matter simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "838--846",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150805",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Luque:1994:OAM,
  author =       "F. J. Luque and M. Bachs and Modesto Orozco",
  title =        "An optimized {AM1\slash MST} method for the {MST-SCRF}
                 representation of solvated systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "847--857",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150806",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:SLM,
  author =       "Taijin Zhou and Aimin Liu",
  title =        "Study of localized molecular orbitals using group
                 theory methods and its approach to the many-electron
                 correlation problem. {IV}. {The} symmetry-adaptation of
                 many-center integrals and {Hamiltonian} matrix elements
                 in {MCSCF} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "858--865",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150807",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Liang:1994:MMM,
  author =       "Guyan Liang and J. Phillip Bowen and James A.
                 Bentley",
  title =        "Molecular mechanics {(MM3)} parameterization of
                 hydroxylamine and methyl derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "866--874",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150808",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Schmiedekamp:1994:TPA,
  author =       "Ann M. Schmiedekamp and Igor A. Topol and Stanley K.
                 Burt and Holy Razafinjanahary and Henry Chermette and
                 Timothy Pfaltzgraff and Christopher J. Michejda",
  title =        "Triazene proton affinities: a comparison between
                 density functional, {Hartree--Fock}, and
                 {post-Hartree--Fock} methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "875--892",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150809",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Zhang:1994:ECG,
  author =       "Zhenghong Zhang and Ludwik Adamowicz",
  title =        "Explicitly correlated {Gaussian} functions with $r$
                 factors for calculations of the ground state of the
                 helium atom",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "893--898",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150810",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Shenkin:1994:CAM,
  author =       "Peter S. Shenkin and D. Quentin McDonald",
  title =        "Cluster analysis of molecular conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "899--916",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150811",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Ae,
  author =       "Anonymous",
  title =        "Announcement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "917--917",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150812",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Mh,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "8",
  pages =        "fmi",
  month =        aug,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150801",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Dinur:1994:FRB,
  author =       "U. Dinur and A. T. Hagler",
  title =        "On the functional representation of bond energy
                 functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "919--924",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150902",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Csonka:1994:SDS,
  author =       "G{\'a}bor I. Csonka and Mikl{\'o}s Erd{\"o}sy and
                 J{\'o}zsef R{\'e}ffy",
  title =        "Structure of disiloxane: a semiempirical and
                 {Post-Hartree--Fock} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "925--936",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150903",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:DCS,
  author =       "Lud{\u{e}}k Matyska and Jaroslav Ko{\v{c}}a",
  title =        "{D-CICADA}: a software for conformational {PES}
                 elucidation on network of workstations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "937--946",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150904",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
                 http://www.math.utah.edu/pub/tex/bib/pvm.bib",
  acknowledgement = ack-nhfb,
  affiliation =  "Inst. of Comput. Sci., Masaryk Univ., Brno, Czech
                 Republic",
  classification = "A3115 (General mathematical and computational
                 developments for atoms and molecules); A3190 (Other
                 topics in the theory of atoms and molecules); A3520B
                 (General molecular conformation and symmetry; C6110P
                 (Parallel programming); C7320 (Physics and chemistry
                 computing); stereochemistry)",
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "CICADA; Conformational potential energy hypersurface;
                 Cyclohexane; D-CICADA software; DEC workstations;
                 Distributed environment; Parallel virtual machine;
                 Parallelization; Polynomial time; Sun workstations;
                 Terminally blocked alanine; Virtual machines",
  onlinedate =   "7 Sep 2004",
  thesaurus =    "Organic compounds; Organic molecule configurations;
                 Parallel programming; Physics computing; Potential
                 energy curves and surfaces of molecules; Virtual
                 machines",
}

@Article{Susnow:1994:CSD,
  author =       "Roberta Susnow and Clarence Schutt and Herschel Rabitz
                 and Shankar Subramaniam",
  title =        "Conformational study of dipeptides: a sensitivity
                 analysis approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "947--962",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150905",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Susnow:1994:PCA,
  author =       "Roberta Susnow and Clarence Schutt and Herschel
                 Rabitz",
  title =        "Principal component analysis of dipeptides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "963--980",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150906",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  note =         "See errata \cite{Susnow:1995:EPC}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Santamaria:1994:SEP,
  author =       "R. Santamaria and A. V{\'a}zquez",
  title =        "Structural and electronic property changes of the
                 nucleic acid bases upon base pair formation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "981--996",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150907",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Gronbech-Jensen:1994:LTO,
  author =       "Niels Gr{\o}nbech-Jensen and Sebastian Doniach",
  title =        "Long-time overdamped {Langevin} dynamics of molecular
                 chains",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "997--1012",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150908",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Kurita:1994:DAI,
  author =       "Yasuyuki Kurita and Chiyozo Takayama and Shizuya
                 Tanaka",
  title =        "Decomposition analyses of the intermolecular
                 interaction energies in two $\pi$ $\pi$ stacking
                 complexes: {Quinhydrone} and {N, N, N',
                 N'-tetramethyl-P-diaminobenzene-chloranil} complex",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "1013--1018",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150909",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  note =         "See errata \cite{Kurita:1995:EDA}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Glennon:1994:FFM,
  author =       "Timothy M. Glennon and Ya-Jun Zheng and Scott M. {Le
                 Grand} and Brad A. Shutzberg and Kenneth M. {Merz
                 Jr.}",
  title =        "A force field for monosaccharides and ($1 \rightarrow
                 4$) linked polysaccharides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "1019--1040",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150910",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:AMC,
  author =       "Gilles Klopman and Dan Fercu",
  title =        "Application of the multiple computer automated
                 structure evaluation methodology to a quantitative
                 structure--activity relationship study of acidity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "1041--1050",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150911",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.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:1994:Mi,
  author =       "Anonymous",
  title =        "Masthead",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "9",
  pages =        "fmi",
  month =        sep,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540150901",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Biemolt:1994:PES,
  author =       "W. Biemolt and A. P. J. Jansen",
  title =        "Potential energy surfaces for {Rh CO} from {DFT}
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "10",
  pages =        "1053--1063",
  month =        oct,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151002",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2004",
}

@Article{Beck:1994:NAO,
  author =       "Bernd Beck and Guntram Rauhut and Timothy Clark",
  title =        "The natural atomic orbital point charge model for
                 {PM3}: {Multipole} moments and molecular electrostatic
                 potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "15",
  number =       "10",
  pages =        "1064--1073",
  month =        oct,
  year =         "1994",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.540151003",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:54:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;