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%%% -*-BibTeX-*-
%%% ====================================================================
%%%  BibTeX-file{
%%%     author          = "Nelson H. F. Beebe",
%%%     version         = "1.00",
%%%     date            = "11 February 2020",
%%%     time            = "09:16:07 MST",
%%%     filename        = "jcomputchem2020.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        = "08766 2363 9181 93180",
%%%     email           = "beebe at math.utah.edu, beebe at acm.org,
%%%                        beebe at computer.org (Internet)",
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%%%                        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 2020--2029; other decades
%%%                        are covered in the companion bibliographies
%%%                        jcomputchem1980.bib, jcomputchem1990.bib,
%%%                        jcomputchem2000.bib, and jcomputchem2010.bib.
%%%
%%%                        The publisher has World Wide Web sites for
%%%                        the journal at
%%%
%%%                            http://www.interscience.wiley.com/jpages/0192-8651
%%%                            http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1096-987X
%%%                            http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1096-987X/issues
%%%
%%%                        with data for 1980--date.
%%%
%%%                        At version 1.00, the COMPLETE year coverage
%%%                        looked like this:
%%%
%%%                             2020 (  93)
%%%
%%%                             Article:         93
%%%
%%%                             Total entries:   93
%%%
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%%%                        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.
%%%
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%%% ====================================================================
%%% Acknowledgement abbreviations:
@String{ack-nhfb = "Nelson H. F. Beebe,
                    University of Utah,
                    Department of Mathematics, 110 LCB,
                    155 S 1400 E RM 233,
                    Salt Lake City, UT 84112-0090, USA,
                    Tel: +1 801 581 5254,
                    FAX: +1 801 581 4148,
                    e-mail: \path|beebe@math.utah.edu|,
                            \path|beebe@acm.org|,
                            \path|beebe@computer.org| (Internet),
                    URL: \path|http://www.math.utah.edu/~beebe/|"}

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

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

%%% ====================================================================
%%% Bibliography entries, sorted in publication order, with
%%% `bibsort -byvolume':
@Article{Anonymous:2020:CIVa,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 1",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "1",
  pages =        "C1",
  day =          "5",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25875",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 November 2019",
}

@Article{Anonymous:2020:IIa,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "1",
  pages =        "1--5",
  day =          "5",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25876",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 November 2019",
}

@Article{Wang:2020:MSE,
  author =       "Jia Wang and Xiaoyan Li and Shijun Zheng and Lingpeng
                 Meng",
  title =        "Mechanism and Stereoselectivity of the
                 Elementometalation Process of Activated Alkyne
                 {RC\triplebond CR(R\doublebond CO$_2$Me)} by
                 {Cp$_2$TaH$_3$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "1",
  pages =        "6--13",
  day =          "5",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26069",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 September 2019",
}

@Article{Wu:2020:DOC,
  author =       "Zhenliang Wu and Yuwei Zhang and John Zenghui Zhang
                 and Kelin Xia and Fei Xia",
  title =        "Determining Optimal Coarse-Grained Representation for
                 Biomolecules Using Internal Cluster Validation
                 Indexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "1",
  pages =        "14--20",
  day =          "5",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26070",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 September 2019",
}

@Article{Malloum:2020:LSA,
  author =       "Alhadji Malloum and Jean J. Fifen and Jeanet
                 Conradie",
  title =        "Large-Sized Ammonia Clusters and Solvation Energies of
                 the Proton in Ammonia",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "1",
  pages =        "21--30",
  day =          "5",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26071",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 September 2019",
}

@Article{Kusumoto:2020:SIA,
  author =       "Miyu Kusumoto and Kaori Ueno-Noto and Keiko Takano",
  title =        "Systematic Interaction Analysis of Anti-Human
                 Immunodeficiency Virus {Type-1} Neutralizing Antibodies
                 with High Mannose Glycans Using Fragment Molecular
                 Orbital and Molecular Dynamics Methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "1",
  pages =        "31--42",
  day =          "5",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26073",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 September 2019",
}

@Article{Haase:2020:NDC,
  author =       "Pi A. B. Haase and Rasmus Faber and Patricio F.
                 Provasi and Stephan P. A. Sauer",
  title =        "Noniterative Doubles Corrections to the Random Phase
                 and Higher Random Phase Approximations: Singlet and
                 Triplet Excitation Energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "1",
  pages =        "43--55",
  day =          "5",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26074",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 October 2019",
}

@Article{Sakae:2020:APB,
  author =       "Yoshitake Sakae and Bin W. Zhang and Ronald M. Levy
                 and Nanjie Deng",
  title =        "Absolute Protein Binding Free Energy Simulations for
                 Ligands with Multiple Poses, a Thermodynamic Path That
                 Avoids Exhaustive Enumeration of the Poses",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "1",
  pages =        "56--68",
  day =          "5",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26078",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 October 2019",
}

@Article{daSilva:2020:TTA,
  author =       "Amauri Duarte da Silva and Gabriela
                 Bitencourt-Ferreira and Walter Filgueira de Azevedo
                 Jr",
  title =        "{Taba}: a Tool to Analyze the Binding Affinity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "1",
  pages =        "69--73",
  day =          "5",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26048",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 August 2019",
}

@Article{Stuyver:2020:TCM,
  author =       "Thijs Stuyver and Jing Huang and Dibyendu Mallick and
                 David Danovich and Sason Shaik",
  title =        "{TITAN}: a Code for Modeling and Generating Electric
                 Fields-Features and Applications to Enzymatic
                 Reactivity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "1",
  pages =        "74--82",
  day =          "5",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26072",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 September 2019",
}

@Article{Anonymous:2020:CIVb,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "2",
  pages =        "C1",
  day =          "15",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25879",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 November 2019",
}

@Article{Anonymous:2020:IIb,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "2",
  pages =        "83--87",
  day =          "15",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25880",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 November 2019",
}

@Article{Li:2020:HVH,
  author =       "Jingbai Li and Andrey Yu. Rogachev",
  title =        "Homolytic Versus Heterolytic Bond Breaking in
                 Functionalized {[R-C$_{20}$H$_{10}$]$^+$} Systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "2",
  pages =        "88--96",
  day =          "15",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26065",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 September 2019",
}

@Article{Chinnasamy:2020:IBM,
  author =       "Kalaiarasi Chinnasamy and Manjula Saravanan and
                 Kumaradhas Poomani",
  title =        "Investigation of binding mechanism and downregulation
                 of elacestrant for wild and {L536S} mutant estrogen
                 receptor-$ \alpha $ through molecular dynamics
                 simulation and binding free energy analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "2",
  pages =        "97--109",
  day =          "15",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26076",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 October 2019",
}

@Article{Hu:2020:RFM,
  author =       "Xiuzhen Hu and Riletu Ge and Zhenxing Feng",
  title =        "Recognizing five molecular ligand-binding sites with
                 similar chemical structure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "2",
  pages =        "110--118",
  day =          "15",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26077",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 October 2019",
}

@Article{Zheng:2020:MSIa,
  author =       "Hai-Feng Zheng and Jing Xu and Yi-Hong Ding",
  title =        "Mono-silicon isoelectronic replacement in {CAl$_4$}:
                 {van't Hoff/Le Bel} carbon or not?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "2",
  pages =        "119--128",
  day =          "15",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26079",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 October 2019",
}

@Article{Shepard:2020:RSG,
  author =       "Ron Shepard and Scott R. Brozell and Gergely
                 Gidofalvi",
  title =        "Representations of {Shavitt} Graphs Within the
                 Graphical Unitary Group Approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "2",
  pages =        "129--135",
  day =          "15",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26080",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 October 2019",
}

@Article{Zarate:2020:DMA,
  author =       "Ximena Zarate and Angela Rodriguez-Serrano and Eduardo
                 Schott and J{\"o}rg Tatchen",
  title =        "{DFT\slash MRCI} assessment of the excited-state
                 interplay in a coumarin-schiff {Mg$^{2+}$} fluorescent
                 sensor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "2",
  pages =        "136--146",
  day =          "15",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26086",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 October 2019",
}

@Article{Lian:2020:AMD,
  author =       "Peng Lian and Luanjing Guo and Deepa Devarajan and
                 Jerry M. Parks and Scott L. Painter and Scott C. Brooks
                 and Jeremy C. Smith",
  title =        "The {AQUA-MER} databases and aqueous speciation
                 server: a web resource for multiscale modeling of
                 mercury speciation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "2",
  pages =        "147--155",
  day =          "15",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26081",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 October 2019",
}

@Article{Zhang:2020:FUT,
  author =       "Haomiao Zhang and Qiankun Gong and Haozhe Zhang and
                 Changjun Chen",
  title =        "{FSATOOL}: a useful tool to do the conformational
                 sampling and trajectory analysis work for
                 biomolecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "2",
  pages =        "156--164",
  day =          "15",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26083",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:40 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 October 2019",
}

@Article{Anonymous:2020:CIVc,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 3",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "C1",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25883",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 December 2019",
}

@Article{Anonymous:2020:IIc,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "165--170",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25884",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 December 2019",
}

@Article{Patel:2020:PPK,
  author =       "Prajay Patel and Jiaqi Wang and Angela K. Wilson",
  title =        "Prediction of {pK$_a$s} of Late Transition-Metal
                 Hydrides via a {QM\slash QM} Approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "171--183",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26057",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 September 2019",
}

@Article{Stuart:2020:PBW,
  author =       "Duncan W. Stuart and Nicholas J. Mosey",
  title =        "Pseudodiagonalization-based wavefunction optimization
                 with contracted planewave basis functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "184--193",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26087",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 October 2019",
}

@Article{Damte:2020:BCD,
  author =       "Jemal Yimer Damte and Zhan-Jun Zhu and Pin-Jun Lin and
                 Chen-Hao Yeh and Jyh-Chiang Jiang",
  title =        "{B, N}-co-doped graphene-supported {Ir} and {Pt}
                 clusters for methane activation and {C--C} coupling: a
                 density functional theory study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "194--202",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26088",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 October 2019",
}

@Article{Garcia-Jacas:2020:SST,
  author =       "C{\'e}sar R. Garc{\'\i}a-Jacas and Yovani
                 Marrero-Ponce and Carlos A. Brizuela and Jos{\'e}
                 Su{\'a}rez-Lezcano and Felix Martinez-Rios",
  title =        "Smoothed Spherical Truncation based on Fuzzy
                 Membership Functions: Application to the Molecular
                 Encoding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "203--217",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26089",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 October 2019",
}

@Article{Xie:2020:SMP,
  author =       "Dexuan Xie and Said H. Audi and Ranjan K. Dash",
  title =        "A size-modified {Poisson--Boltzmann} ion channel model
                 in a solvent of multiple ionic species: Application to
                 voltage-dependent anion channel",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "218--230",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26091",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 November 2019",
}

@Article{deCarvalho:2020:VTS,
  author =       "Edson F. V. de Carvalho and Guilherme D. Vicentini and
                 Tiago Vinicius Alves and Orlando Roberto-Neto",
  title =        "Variational transition state theory rate constants and
                 {H\slash D} kinetic isotope effects for {CH$_3$ +
                 CH$_3$OCOH} reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "231--239",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26092",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 October 2019",
}

@Article{Mukhopadhyay:2020:ENR,
  author =       "Roma Mukhopadhyay and Marat R. Talipov",
  title =        "Efficient {Newton-Raphson}\slash singular value
                 decomposition-based optimization scheme with
                 dynamically updated critical condition number for rapid
                 convergence of weighted histogram analysis method
                 equations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "240--246",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26094",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 October 2019",
}

@Article{Yang:2020:ODP,
  author =       "Qingyi Yang and Woodrow Burchett and Gregory S. Steeno
                 and Shuai Liu and Mingjun Yang and David L. Mobley and
                 Xinjun Hou",
  title =        "Optimal designs for pairwise calculation: an
                 application to free energy perturbation in minimizing
                 prediction variability",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "247--257",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26095",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 November 2019",
}

@Article{Stahl:2020:CAD,
  author =       "Berenike Stahl and Thomas Bredow",
  title =        "Critical Assessment of the {DFT + U} Approach for the
                 Prediction of Vanadium Dioxide Properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "258--265",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26096",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 November 2019",
}

@Article{Zaczek:2020:MSF,
  author =       "Szymon Zaczek",
  title =        "{MDMS}: Software Facilitating Performing Molecular
                 Dynamics Simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "3",
  pages =        "266--271",
  day =          "30",
  month =        jan,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26090",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 October 2019",
}

@Article{Anonymous:2020:CIVd,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 4",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "C1",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25887",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 December 2019",
}

@Article{Anonymous:2020:IId,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "273--278",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25888",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 December 2019",
}

@Article{Jiang:2020:MSU,
  author =       "Dandan Jiang and Mingxing Fu and Yajun Zhang and
                 Qianqian Li and Kai Guo and Yanhui Yang and Lili Zhao",
  title =        "Mechanistic Study of Unprecedented Highly
                 Regioselective Hydrocyanation of Terminal Alkynes:
                 Insight into the Origins of the Regioselectivity and
                 Ligand Effects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "279--289",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26099",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 November 2019",
}

@Article{Ponte:2020:MPR,
  author =       "Fortuna Ponte and GiovanniMaria Piccini and Emilia
                 Sicilia and Michele Parrinello",
  title =        "A metadynamics perspective on the reduction mechanism
                 of the {Pt(IV)} asplatin prodrug",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "290--294",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26100",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 November 2019",
}

@Article{Boruah:2020:PRS,
  author =       "Abhijit Boruah and Manash Protim Borpuzari and Rahul
                 Kar",
  title =        "Performance of Range Separated Density Functional in
                 Solvent Continuum: Tuning Long-range {Hartree--Fock}
                 Exchange for Improved Orbital Energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "295--304",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 November 2019",
}

@Article{Cao:2020:DFS,
  author =       "Xiaoyan Cao and Liangliang Wu and Jun Zhang and
                 Michael Dolg",
  title =        "Density Functional Studies of Coenzyme {NADPH} and Its
                 Oxidized Form {NADP$^+$}: Structures, {UV-Vis} Spectra,
                 and the Oxidation Mechanism of {NADPH}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "305--316",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 November 2019",
}

@Article{Savoo:2020:ASA,
  author =       "Nandini Savoo and Jalal Z. A. Laloo and Lydia Rhyman
                 and Ponnadurai Ramasami and F. Matthias Bickelhaupt and
                 Jordi Poater",
  title =        "Activation Strain Analyses of Counterion and Solvent
                 Effects on the Ion-Pair {S$_N$2} Reaction of and
                 {NH$_2^-$} and {CH$_3$Cl}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "317--327",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 November 2019",
}

@Article{Smith:2020:KTR,
  author =       "Cameron D. Smith and Amir Karton",
  title =        "Kinetics and Thermodynamics of Reactions Involving
                 {Criegee} Intermediates: an Assessment of Density
                 Functional Theory and Ab Initio Methods Through
                 Comparison with {CCSDT(Q)\slash CBS} Data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "328--339",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 November 2019",
}

@Article{Alzahrani:2020:CAI,
  author =       "Khalid A. H. Alzahrani and Robert J. Deeth",
  title =        "A Computational Analysis of the Intrinsic Plasticity
                 of Five-Coordinate {Cu(II)} Complexes and the Factors
                 Leading to the Breakdown of the Orbital Directing
                 Effect in Paddlewheel Secondary Building Units",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "340--348",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 November 2019",
}

@Article{Beu:2020:MFF,
  author =       "Titus Adrian Beu and Andrada-Elena Ailenei and
                 Razvan-Ioan Costinas",
  title =        "{Martini} Force Field for Protonated
                 Polyethyleneimine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "349--361",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 November 2019",
}

@Article{Xu:2020:PNS,
  author =       "Xianjin Xu and Xiaoqin Zou",
  title =        "{PepPro}: a Nonredundant Structure Data Set for
                 Benchmarking Peptide-Protein Computational Docking",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "362--369",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26114",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 December 2019",
}

@Article{Riccardi:2020:PID,
  author =       "Enrico Riccardi and Anders Lervik and Sander Roet and
                 Ola Aar{\o}en and Titus S. van Erp",
  title =        "{PyRETIS 2}: an improbability drive for rare events",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "4",
  pages =        "370--377",
  day =          "5",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 November 2019",
}

@Article{Anonymous:2020:CIVe,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 5",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "C1",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25891",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 January 2020",
}

@Article{Anonymous:2020:IIe,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "379--384",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25892",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 January 2020",
}

@Article{Im:2020:CBR,
  author =       "Wonpil Im and Nilesh Banavali and Yun Lyna Luo",
  title =        "Celebrating {Beno{\^\i}t Roux}'s 60th birthday:
                 quantifying biology at the membrane",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "385--386",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26140",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 January 2020",
}

@Article{Lev:2020:SIC,
  author =       "Bogdan Lev and Toby W. Allen",
  title =        "Simulating ion channel activation mechanisms using
                 swarms of trajectories",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "387--401",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 November 2019",
}

@Article{Marcus:2020:WRS,
  author =       "Kendra Marcus and Carla Mattos",
  title =        "Water in {Ras} Superfamily Evolution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "402--414",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26060",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 September 2019",
}

@Article{Qi:2020:CGD,
  author =       "Yifei Qi and Jumin Lee and Xi Cheng and Rong Shen and
                 Shahidul M. Islam and Beno{\^\i}t Roux and Wonpil Im",
  title =        "{CHARMM-GUI DEER} facilitator for spin-pair distance
                 distribution calculations and preparation of
                 restrained-ensemble molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "415--420",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26032",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 July 2019",
}

@Article{Zhang:2020:MMP,
  author =       "Hong Zhang and Xueguang Shao and Fran{\c{c}}ois Dehez
                 and Wensheng Cai and Christophe Chipot",
  title =        "Modulation of membrane permeability by carbon
                 dioxide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "421--426",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26063",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 September 2019",
}

@Article{Awoonor-Williams:2020:QCM,
  author =       "Ernest Awoonor-Williams and William C. {Isley III} and
                 Stephen G. Dale and Erin R. Johnson and Haibo Yu and
                 Axel D. Becke and Beno{\^\i}t Roux and Christopher N.
                 Rowley",
  title =        "Quantum Chemical Methods for Modeling Covalent
                 Modification of Biological Thiols",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "427--438",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26064",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 September 2019",
}

@Article{Lin:2020:IMC,
  author =       "Fang-Yu Lin and Alexander D. MacKerell Jr",
  title =        "Improved Modeling of Cation--$ \pi $ and Anion-Ring
                 Interactions Using the {Drude} Polarizable Empirical
                 Force Field for Proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "439--448",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26067",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 September 2019",
}

@Article{Fiorin:2020:DDF,
  author =       "Giacomo Fiorin and Fabrizio Marinelli and Jos{\'e} D.
                 Faraldo-G{\'o}mez",
  title =        "Direct Derivation of Free Energies of Membrane
                 Deformation and Other Solvent Density Variations From
                 Enhanced Sampling Molecular Dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "449--459",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26075",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 October 2019",
}

@Article{Bhattarai:2020:GPC,
  author =       "Apurba Bhattarai and Jinan Wang and Yinglong Miao",
  title =        "G-Protein-Coupled Receptor-Membrane Interactions
                 Depend on the Receptor Activation State",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "460--471",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26082",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 October 2019",
}

@Article{Orabi:2020:DPF,
  author =       "Esam A. Orabi and Rebecca L. Davis and Guillaume
                 Lamoureux",
  title =        "{Drude} polarizable force field for cation--$ \pi $
                 interactions of alkali and quaternary ammonium ions
                 with aromatic amino acid side chains",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "5",
  pages =        "472--481",
  day =          "15",
  month =        feb,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26084",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:41 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 October 2019",
}

@Article{Anonymous:2020:CIVf,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 6",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "C1",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25895",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 January 2020",
}

@Article{Anonymous:2020:IIf,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "483--488",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25896",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 January 2020",
}

@Article{Pant:2020:MCG,
  author =       "Shashank Pant and Emad Tajkhorshid",
  title =        "Microscopic Characterization of {GRP1 PH} Domain
                 Interaction with Anionic Membranes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "489--499",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 November 2019",
}

@Article{Verma:2020:MIS,
  author =       "Neha Verma and Peter Dollinger and Filip Kovacic and
                 Karl-Erich Jaeger and Holger Gohlke",
  title =        "The Membrane-Integrated Steric Chaperone {Lif}
                 Facilitates Active Site Opening of \bioname{Pseudomonas
                 aeruginosa} Lipase {A}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "500--512",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26085",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 October 2019",
}

@Article{Wang:2020:LCD,
  author =       "Zhi Wang and Jessica M. J. Swanson and Gregory A.
                 Voth",
  title =        "Local conformational dynamics regulating transport
                 properties of a {Cl$^-$ \slash H$^+$} antiporter",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "513--519",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26093",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 October 2019",
}

@Article{Banavali:2020:MCM,
  author =       "Nilesh K. Banavali",
  title =        "The Mechanism of Cholesterol Modification of Hedgehog
                 Ligand",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "520--527",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26097",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 November 2019",
}

@Article{Hwang:2020:MMM,
  author =       "Hyea Hwang and Anthony Hazel and Peng Lian and Jeremy
                 C. Smith and James C. Gumbart and Jerry M. Parks",
  title =        "A Minimal Membrane Metal Transport System: Dynamics
                 and Energetics of mer Proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "528--537",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26098",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 November 2019",
}

@Article{Khelashvili:2020:MLB,
  author =       "George Khelashvili and Xiaolu Cheng and Maria E.
                 Falzone and Milka Doktorova and Alessio Accardi and
                 Harel Weinstein",
  title =        "Membrane lipids are both the substrates and a
                 mechanistically responsive environment of {TMEM16}
                 scramblase proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "538--551",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 November 2019",
}

@Article{Botello-Smith:2020:IPP,
  author =       "Wesley M. Botello-Smith and Yun Luo",
  title =        "Investigating Protein-Protein Allosteric Network using
                 Current-Flow Scheme",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "552--560",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 November 2019",
}

@Article{Matsuoka:2020:RTT,
  author =       "Daisuke Matsuoka and Motoshi Kamiya and Takeshi Sato
                 and Yuji Sugita",
  title =        "Role of the {N}-Terminal Transmembrane Helix Contacts
                 in the Activation of {FGFR3}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "561--572",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26122",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 December 2019",
}

@Article{Menzer:2020:REP,
  author =       "William M. Menzer and Bing Xie and David D. L. Minh",
  title =        "On Restraints in End-Point Protein-Ligand Binding Free
                 Energy Calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "573--586",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26119",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 December 2019",
}

@Article{Griffiths:2020:AIP,
  author =       "Thomas M. Griffiths and Aaron J. Oakley and Haibo Yu",
  title =        "Atomistic Insights into Photoprotein Formation:
                 Computational Prediction of the Properties of
                 Coelenterazine and Oxygen Binding in Obelin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "6",
  pages =        "587--603",
  day =          "5",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26125",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 December 2019",
}

@Article{Anonymous:2020:CIVg,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 7",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "C1",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25899",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 January 2020",
}

@Article{Anonymous:2020:IIg,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "605--610",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25900",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 January 2020",
}

@Article{Ngo:2020:OFE,
  author =       "Son Tung Ngo and Trung Hai Nguyen and Nguyen Thanh
                 Tung and Pham Cam Nam and Khanh B. Vu and Van V. Vu",
  title =        "Oversampling Free Energy Perturbation Simulation in
                 Determination of the Ligand-Binding Free Energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "611--618",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26130",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 December 2019",
}

@Article{Hughes:2020:FWM,
  author =       "Zak E. Hughes and Emmanuel Ren and Joseph C. R.
                 Thacker and Benjamin C. B. Symons and Arnaldo F. Silva
                 and Paul L. A. Popelier",
  title =        "A {FFLUX} Water Model: Flexible, Polarizable and with
                 a Multipolar Description of Electrostatics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "619--628",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 November 2019",
}

@Article{Quapp:2020:SMR,
  author =       "Wolfgang Quapp and Josep Maria Bofill",
  title =        "Some Mathematical Reasoning on the Artificial Force
                 Induced Reaction Method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "629--634",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26115",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 December 2019",
}

@Article{Ye:2020:FBS,
  author =       "Linfeng Ye and Chao Xu and Feng Long Gu and Chaoyuan
                 Zhu",
  title =        "Functional and Basis Set Dependence for Time-Dependent
                 Density Functional Theory Trajectory Surface Hopping
                 Molecular Dynamics: Cis-Azobenzene Photoisomerization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "635--645",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26116",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 November 2019",
}

@Article{Sousa:2020:ASS,
  author =       "Afranio Sousa and Heveson Lima",
  title =        "Atomistic Simulation of Structural and Mechanical
                 Properties of the {AMgF$_3$ (A = K, Rb, and Cs)}
                 Compounds Under Hydrostatic Pressure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "646--652",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26117",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 December 2019",
}

@Article{Balasubramanian:2020:CCH,
  author =       "Krishnan Balasubramanian",
  title =        "Computations of Colorings {7D}-Hypercube's Hyperplanes
                 for All Irreducible Representations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "653--686",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26118",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 December 2019",
}

@Article{Ohno:2020:QCE,
  author =       "Koichi Ohno and Takuto Oki and Hideo Yamakado",
  title =        "Quantum Chemical Exploration of Intermolecular
                 Reactions of Acetylene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "687--697",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26120",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 December 2019",
}

@Article{Malcek:2020:CBD,
  author =       "Michal Malcek and Barbora V{\'e}nosov{\'a} and Ingrid
                 Pusk{\'a}rov{\'a} and Jozef Koz{\'\i}sek and Mari{\'a}n
                 Gall and Luk{\'a}s Bucinsk{\'y}",
  title =        "Coordination bonding in dicopper and dichromium
                 tetrakis($ \mu $-acetato)-diaqua complexes: Nature,
                 strength, length, and topology",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "698--714",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26121",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 December 2019",
}

@Article{Minh:2020:AGD,
  author =       "David D. L. Minh",
  title =        "{Alchemical Grid Dock (AlGDock)}: Binding Free Energy
                 Calculations between Flexible Ligands and Rigid
                 Receptors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "715--730",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26036",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 August 2019",
}

@Article{Hou:2020:RAS,
  author =       "Chaofeng Hou and Chenglong Zhang and Wei Ge and Lei
                 Wang and Lin Han and Jianmin Pang",
  title =        "Record Atomistic Simulation of Crystalline Silicon:
                 Bridging Microscale Structures and Macroscale
                 Properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "7",
  pages =        "731--738",
  day =          "15",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 November 2019",
}

@Article{Anonymous:2020:CIVh,
  author =       "Anonymous",
  title =        "Cover Image, Volume 41, Issue 8",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "C1",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25903",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 February 2020",
}

@Article{Anonymous:2020:IIh,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "739--744",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25904",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 February 2020",
}

@Article{Cai:2020:SFF,
  author =       "Yufeng Cai and Xiongjun Li and Zhe Sun and Yutong Lu
                 and Huiying Zhao and Jack Hanson and Kuldip Paliwal and
                 Thomas Litfin and Yaoqi Zhou and Yuedong Yang",
  title =        "{SPOT-Fold}: Fragment-Free Protein Structure
                 Prediction Guided by Predicted Backbone Structure and
                 Contact Map",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "745--750",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26132",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 December 2019",
}

@Article{Bader:2020:VCM,
  author =       "Frederik Bader and Tilen Lindic and Beate Paulus",
  title =        "A Validation of Cluster Modeling in the Description of
                 Matrix Isolation Spectroscopy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "751--758",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26123",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 December 2019",
}

@Article{Domnin:2020:FPC,
  author =       "Anton V. Domnin and Andrei V. Bandura and Robert A.
                 Evarestov",
  title =        "First-Principles Calculations of Phonons and
                 Thermodynamic Properties of {Zr(Hf)S$_2$}-Based
                 Nanotubes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "759--768",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26124",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 December 2019",
}

@Article{Bozkaya:2020:SAC,
  author =       "Ugur Bozkaya and Emine Soydas and Bahar Filiz",
  title =        "State-of-the-art computations of dipole moments using
                 analytic gradients of high-level density-fitted
                 coupled-cluster methods with focal-point
                 approximations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "769--779",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26126",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 December 2019",
}

@Article{Contreras-Torres:2020:DCD,
  author =       "Flavio F. Contreras-Torres and Elena V. Basiuk and
                 Vladimir A. Basiuk",
  title =        "A dispersion-corrected density functional theory study
                 of the noncovalent interactions between nucleobases and
                 carbon nanotube models containing stone-wales defects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "780--789",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26127",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 December 2019",
}

@Article{Laghuvarapu:2020:BND,
  author =       "Siddhartha Laghuvarapu and Yashaswi Pathak and U. Deva
                 Priyakumar",
  title =        "{BAND NN}: a Deep Learning Framework for Energy
                 Prediction and Geometry Optimization of Organic Small
                 Molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "790--799",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26128",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 December 2019",
}

@Article{Patel:2020:DBL,
  author =       "Prajay Patel and Angela K. Wilson",
  title =        "Domain-based local pair natural orbital methods within
                 the correlation consistent composite approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "800--813",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26129",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 December 2019",
}

@Article{Wan:2020:DCG,
  author =       "Mingwei Wan and Junjie Song and Wenli Li and Lianghui
                 Gao and Weihai Fang",
  title =        "Development of Coarse-Grained Force Field by Combining
                 Multilinear Interpolation Technique and Simplex
                 Algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "814--829",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26131",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 December 2019",
}

@Article{Gong:2020:AGB,
  author =       "Xiping Gong and Mara Chiricotto and Xiaorong Liu and
                 Erik Nordquist and Michael Feig and Charles L. {Brooks
                 III} and Jianhan Chen",
  title =        "Accelerating the Generalized {Born} with Molecular
                 Volume and Solvent Accessible Surface Area Implicit
                 Solvent Model Using Graphics Processing Units",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "830--838",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26133",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 December 2019",
}

@Article{Devillers:2020:CDP,
  author =       "Marion Devillers and Jean-Philip Piquemal and Laurent
                 Salmon and Nohad Gresh",
  title =        "Calibration of the dianionic phosphate group:
                 Validation on the recognition site of the homodimeric
                 enzyme phosphoglucose isomerase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "839--854",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26134",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 January 2020",
}

@Article{Zheng:2020:MSIb,
  author =       "Hai-Feng Zheng and Jing Xu and Yi-Hong Ding",
  title =        "Mono-silicon Isoelectronic Replacement in {CAI$_4$}:
                 {van't Hoff/Le Bel} Carbon or Not?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "8",
  pages =        "855--855",
  day =          "30",
  month =        mar,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26158",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 08:54:42 MST 2020",
  bibsource =    "http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 January 2020",
}