%%% -*-BibTeX-*- %%% ==================================================================== %%% BibTeX-file{ %%% author = "Nelson H. F. Beebe", %%% version = "1.41", %%% date = "25 April 2024", %%% time = "07:50:17 MST", %%% filename = "jcomputchem2010.bib", %%% address = "University of Utah %%% Department of Mathematics, 110 LCB %%% 155 S 1400 E RM 233 %%% Salt Lake City, UT 84112-0090 %%% USA", %%% telephone = "+1 801 581 5254", %%% FAX = "+1 801 581 4148", %%% URL = "https://www.math.utah.edu/~beebe", %%% checksum = "61723 79541 299840 3138716", %%% 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 2010--2019; other decades %%% are covered in the companion bibliographies %%% jcomputchem1980.bib, jcomputchem1990.bib, and %%% jcomputchem2000.bib. %%% %%% The publisher has World Wide Web sites for %%% the journal at %%% %%% http://www.interscience.wiley.com/jpages/0192-8651 %%% http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1096-987X %%% http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1096-987X/issues %%% %%% with data for 1980--date. %%% %%% At version 1.41, the COMPLETE year coverage %%% looked like this: %%% %%% 1997 ( 1) 2005 ( 0) 2013 ( 349) %%% 1998 ( 0) 2006 ( 0) 2014 ( 303) %%% 1999 ( 0) 2007 ( 2) 2015 ( 295) %%% 2000 ( 0) 2008 ( 1) 2016 ( 397) %%% 2001 ( 0) 2009 ( 5) 2017 ( 327) %%% 2002 ( 0) 2010 ( 293) 2018 ( 322) %%% 2003 ( 0) 2011 ( 347) 2019 ( 334) %%% 2004 ( 0) 2012 ( 295) 2020 ( 1) %%% %%% Article: 3270 %%% Book: 2 %%% %%% Total entries: 3272 %%% %%% Spelling has been verified with the UNIX %%% spell and GNU ispell programs using the %%% exception dictionary stored in the companion %%% file with extension .sok. %%% %%% BibTeX citation tags are uniformly chosen %%% as name:year:abbrev, where name is the %%% family name of the first author or editor, %%% year is a 4-digit number, and abbrev is a %%% 3-letter condensation of important title %%% words. Citation tags were automatically %%% generated by software developed for the %%% BibNet Project. %%% %%% In this bibliography, entries are sorted in %%% publication order within each journal, %%% using bibsort -byvolume. %%% %%% The checksum field above contains a CRC-16 %%% checksum as the first value, followed by the %%% equivalent of the standard UNIX wc (word %%% count) utility output of lines, words, and %%% characters. This is produced by Robert %%% Solovay's checksum utility.", %%% } %%% ==================================================================== %%% Provide a fallback of Polish ogonok accent to cedilla, and another %%% macro, if necessary %%% "\input url.sty" @Preamble{ "\ifx \stack \undefined \def \stack #1#2{\stackrel{\textstyle #1}{\textstyle #2}} \fi" # "\ifx \undefined \bioname \def \bioname #1{{{\em #1\/}}} \fi" # "\ifx \undefined \booktitle \def \booktitle #1{{{\em #1}}} \fi" # "\ifx \undefined \circled \def \circled #1{(#1)} \fi" # "\ifx \undefined \cprime \def \cprime {$\mathsurround=0pt '$} \fi" # "\ifx \undefined \Dbar \def \Dbar {\leavevmode\raise0.2ex\hbox{--}\kern-0.5emD} \fi" # "\ifx \undefined \k \let \k = \c \fi" # "\ifx \undefined \mathbb \def \mathbb #1{{\bf #1}} \fi" # "\ifx \undefined \mathcal \def \mathcal #1{{\cal #1}} \fi" # "\ifx \undefined \mathrm \def \mathrm #1{{\rm #1}} \fi" # "\ifx \undefined \reg \def \reg {\circled{R}} \fi" # "\ifx \undefined \TM \def \TM {${}^{\sc TM}$} \fi" # "\ifx \undefined \url \def \url #1{{\tt #1}} \fi" } %%% ==================================================================== %%% 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|https://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{Csonka:1997:STD, author = "G{\'a}bor I. Csonka and Nam Anh Nguyen and Istv{\'a}n Kolossv{\'a}ry", title = "Simple tests for density functional methods", journal = j-J-COMPUT-CHEM, volume = "18", number = "12", pages = "1534--1545", month = sep, year = "1997", CODEN = "JCCHDD", DOI = "https://doi.org/c7rfjv", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 15:11:15 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Dec 1998", xxDOI = "https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1534::AID-JCC10>3.0.CO;2-K", } @Article{Heringer:2007:AES, author = "D. Heringer and T. A. Niehaus and M. Wanko and Th. Frauenheim", title = "Analytical excited state forces for the time-dependent density-functional tight-binding method", journal = j-J-COMPUT-CHEM, volume = "28", number = "16", pages = "2589--2601", month = dec, year = "2007", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20697", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:09 MST 2012", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See erratum \cite{Heringer:2012:EAE}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2007", } @Article{Bondesson:2008:BSD, author = "Laban Bondesson and Elias Rudberg and Yi Luo and Pawe{\l} Sa{\l}ek", title = "Basis set dependence of solute--solvent interaction energy of benzene in water: a {HF\slash DFT} study", journal = j-J-COMPUT-CHEM, volume = "29", number = "11", pages = "1725--1732", month = aug, year = "2008", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.20930", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:13 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See erratum \cite{Bondesson:2012:EBS}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Feb 2008", } @Article{Song:2009:EAE, author = "Lingchun Song and Jinshuai Song and Yirong Mo and Wei Wu", title = "An efficient algorithm for energy gradients and orbital optimization in valence bond theory", journal = j-J-COMPUT-CHEM, volume = "30", number = "3", pages = "399--406", month = feb, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21065", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:17 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{vanLenthe:2012:LEE}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jul 2008", } @Article{Chen:2009:PRW, author = "Mengen Chen and Wei Yang", title = "On-the-path random walk sampling for efficient optimization of minimum free-energy path", journal = j-J-COMPUT-CHEM, volume = "30", number = "11", pages = "1649--1653", month = aug, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21311", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See erratum \cite{Chen:2013:EPR}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2009", } @Article{Song:2009:ETS, author = "Xinli Song and Jicun Li and Hua Hou and Baoshan Wang", title = "Extensive theoretical studies of a new energetic material: {Tetrazino}-tetrazine-tetraoxide {(TTTO)}", journal = j-J-COMPUT-CHEM, volume = "30", number = "12", pages = "1816--1820", month = sep, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21182", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:20 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Jorgensen:2012:LEC}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2008", } @Article{Jimenez-Halla:2009:TAT, author = "J. Oscar C. Jim{\'e}nez-Halla and Eduard Matito and Llu{\'i}s Blancafort and Juvencio Robles and Miquel Sol{\`a}", title = "Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts", journal = j-J-COMPUT-CHEM, volume = "30", number = "16", pages = "2764--2776", month = dec, year = "2009", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21291", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:22 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See erratum \cite{Jimenez-Halla:2011:ETA}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Apr 2009", } @Article{Hansen:2010:ULE, author = "Halvor S. Hansen and Philippe H. H{\"u}nenberger", title = "Using the local elevation method to construct optimized umbrella sampling potentials: {Calculation} of the relative free energies and interconversion barriers of glucopyranose ring conformers in water", journal = j-J-COMPUT-CHEM, volume = "31", number = "1", pages = "1--23", day = "15", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21253", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 May 2009", } @Article{Xi:2010:CMM, author = "Lili Xi and Juan Du and Shuyan Li and Jiazhong Li and Huanxiang Liu and Xiaojun Yao", title = "A combined molecular modeling study on gelatinases and their potent inhibitors", journal = j-J-COMPUT-CHEM, volume = "31", number = "1", pages = "24--42", day = "15", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21279", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 May 2009", } @Article{Su:2010:CSP, author = "Ming-Der Su", title = "A computational study of photochemical isomerization reactions of thiophenes", journal = j-J-COMPUT-CHEM, volume = "31", number = "1", pages = "43--56", day = "15", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21289", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Apr 2009", } @Article{Lee:2010:DFP, author = "In-Ho Lee and Seung-Yeon Kim and Jooyoung Lee", title = "Dynamic folding pathway models of the villin headpiece subdomain {(HP-36)} structure", journal = j-J-COMPUT-CHEM, volume = "31", number = "1", pages = "57--65", day = "15", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21288", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 May 2009", } @Article{Sedeh:2010:SIM, author = "Reza Sharifi Sedeh and Mark Bathe and Klaus-J{\"u}rgen Bathe", title = "The subspace iteration method in protein normal mode analysis", journal = j-J-COMPUT-CHEM, volume = "31", number = "1", pages = "66--74", day = "15", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21250", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Apr 2009", } @Article{Ansbacher:2010:CDM, author = "Tamar Ansbacher and Hemant Kumar Srivastava and Jan M. L. Martin and Avital Shurki", title = "Can {DFT} methods correctly and efficiently predict the coordination number of {copper(I)} complexes? {A} case study", journal = j-J-COMPUT-CHEM, volume = "31", number = "1", pages = "75--83", day = "15", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21277", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 May 2009", } @Article{Zilberberg:2010:POD, author = "Igor Zilberberg and Sergey Ruzankin", title = "Paired orbitals for different spins equations", journal = j-J-COMPUT-CHEM, volume = "31", number = "1", pages = "84--89", day = "15", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21294", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Apr 2009", } @Article{Parac:2010:QMC, author = "Maja Parac and Markus Doerr and Christel M. Marian and Walter Thiel", title = "{QM\slash MM} calculation of solvent effects on absorption spectra of guanine", journal = j-J-COMPUT-CHEM, volume = "31", number = "1", pages = "90--106", day = "15", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21233", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 May 2009", } @Article{Torii:2010:PHA, author = "Hajime Torii and Masaki Yoshida", title = "Properties of halogen atoms for representing intermolecular electrostatic interactions related to halogen bonding and their substituent effects", journal = j-J-COMPUT-CHEM, volume = "31", number = "1", pages = "107--116", day = "15", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21302", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2009", } @Article{Haque:2010:PAP, author = "Imran S. Haque and Vijay S. Pande", title = "{PAPER} --- accelerating parallel evaluations of {ROCS}", journal = j-J-COMPUT-CHEM, volume = "31", number = "1", pages = "117--132", day = "15", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21307", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2009", } @Article{Krissinel:2010:CCN, author = "Evgeny Krissinel", title = "Crystal contacts as nature's docking solutions", journal = j-J-COMPUT-CHEM, volume = "31", number = "1", pages = "133--143", day = "15", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21303", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2009", } @Article{Zubatyuk:2010:EDF, author = "Roman I. Zubatyuk and Leonid Gorb and Oleg V. Shishkin and Mo Qasim and Jerzy Leszczynski", title = "Exploration of density functional methods for one-electron reduction potential of nitrobenzenes", journal = j-J-COMPUT-CHEM, volume = "31", number = "1", pages = "144--150", day = "15", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21301", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2009", } @Article{Strohecker:2010:QCI, author = "Traci Strohecker and Herschel Rabitz", title = "Quantum control implemented as combinatorial optimization", journal = j-J-COMPUT-CHEM, volume = "31", number = "1", pages = "151--153", day = "15", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21286", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2009", } @Article{Boo:2010:IDS, author = "Bong Hyun Boo and Suk Im and Sungyul Lee", title = "Ab initio and {DFT} studies of the thermal rearrangement of trimethylsilyl(methyl)silylene: {Remarkable} rearrangements of silicon intermediates", journal = j-J-COMPUT-CHEM, volume = "31", number = "1", pages = "154--163", day = "15", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21254", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2009", } @Article{Prado-Prado:2010:UQN, author = "Francisco J. Prado-Prado and Florencio M. Ubeira and Fernanda Borges and Humberto Gonz{\'a}lez-D{\'\i}az", title = "Unified {QSAR} \& network-based computational chemistry approach to antimicrobials. {II}. {Multiple} distance and triadic census analysis of antiparasitic drugs complex networks", journal = j-J-COMPUT-CHEM, volume = "31", number = "1", pages = "164--173", day = "15", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21292", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2009", } @Article{Garcia-Sosa:2010:DEI, author = "Alfonso T. Garc{\'\i}a-Sosa and Csaba Het{\'e}nyi and Uko Maran", title = "Drug efficiency indices for improvement of molecular docking scoring functions", journal = j-J-COMPUT-CHEM, volume = "31", number = "1", pages = "174--184", day = "15", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21306", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2009", } @Article{vanSeveren:2010:ATA, author = "Marie-C{\'e}line van Severen and Christophe Gourlaouen and Olivier Parisel", title = "Application of the topological analysis of the electronic localization function to archetypical {[Pb(II)L$_n$ ]}$^p$ complexes: the bonding of {Pb$^{2+}$} revisited", journal = j-J-COMPUT-CHEM, volume = "31", number = "1", pages = "185--194", day = "15", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21309", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2009", } @Article{Wang:2010:EET, author = "Yin-Feng Wang and Zhi-Ru Li and Di Wu and Chia-Chung Sun and Feng-Long Gu", title = "Excess electron is trapped in a large single molecular cage {C$_{60}$F$_{60}$}", journal = j-J-COMPUT-CHEM, volume = "31", number = "1", pages = "195--203", day = "15", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21310", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2009", } @Article{Shaytan:2010:FEP, author = "Alexey K. Shaytan and Victor A. Ivanov and Konstantin V. Shaitan and Alexei R. Khokhlov", title = "Free energy profiles of amino acid side chain analogs near water-vapor interface obtained via {MD} simulations", journal = j-J-COMPUT-CHEM, volume = "31", number = "1", pages = "204--216", day = "15", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21267", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2009", } @Article{Ou:2010:PMS, author = "Yu-yen Ou and Shu-an Chen and M. Michael Gromiha", title = "Prediction of membrane spanning segments and topology in $ \beta $-barrel membrane proteins at better accuracy", journal = j-J-COMPUT-CHEM, volume = "31", number = "1", pages = "217--223", day = "15", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21281", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2009", } @Article{Aquilante:2010:MNG, author = "Francesco Aquilante and Luca {De Vico} and Nicolas Ferr{\'e} and Giovanni Ghigo and Per-{\aa}ke Malmqvist and Pavel Neogr{\'a}dy and Thomas Bondo Pedersen and Michal Pito{\u{n}}{\'a}k and Markus Reiher and Bj{\"o}rn O. Roos and Luis Serrano-Andr{\'e}s and Miroslav Urban and Valera Veryazov and Roland Lindh", title = "{MOLCAS 7}: the Next Generation", journal = j-J-COMPUT-CHEM, volume = "31", number = "1", pages = "224--247", day = "15", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21318", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2009", } @Article{Vchirawongkwin:2010:IQM, author = "Viwat Vchirawongkwin and Andreas B. Pribil and Bernd M. Rode", title = "Ab initio quantum mechanical charge field study of hydrated bicarbonate ion: {Structural} and dynamical properties", journal = j-J-COMPUT-CHEM, volume = "31", number = "2", pages = "249--257", day = "30", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21308", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 May 2009", } @Article{Chen:2010:FPC, author = "Hsin-Tsung Chen and Jee-Gong Chang and Shin-Pon Ju and Hui-Lung Chen", title = "First-principle calculations on {CO} oxidation catalyzed by a gold nanoparticle", journal = j-J-COMPUT-CHEM, volume = "31", number = "2", pages = "258--265", day = "30", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21314", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 May 2009", } @Article{Prakash:2010:FFD, author = "Priyanka Prakash and Ramasubbu Sankararamakrishnan", title = "Force field dependence of phospholipid headgroup and acyl chain properties: {Comparative} molecular dynamics simulations of {DMPC} bilayers", journal = j-J-COMPUT-CHEM, volume = "31", number = "2", pages = "266--277", day = "30", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21313", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 May 2009", } @Article{Azam:2010:HGI, author = "S. Sikander Azam and Len Herald V. Lim and Thomas S. Hofer and Bernhard R. Randolf and Bernd M. Rode", title = "Hydrated germanium {(II)}: {Irregular} structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study", journal = j-J-COMPUT-CHEM, volume = "31", number = "2", pages = "278--285", day = "30", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21315", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2009", } @Article{Jalili:2010:MDS, author = "S. Jalili and M. Akhavan", title = "Molecular dynamics simulation study of association in trifluoroethanol\slash water mixtures", journal = j-J-COMPUT-CHEM, volume = "31", number = "2", pages = "286--294", day = "30", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21316", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 May 2009", } @Article{Pogliani:2010:MTP, author = "Lionello Pogliani", title = "Model of twelve properties of a set of organic solvents with graph-theoretical and\slash or experimental parameters", journal = j-J-COMPUT-CHEM, volume = "31", number = "2", pages = "295--307", day = "30", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21319", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2009", } @Article{Strumpfer:2010:CFE, author = "Johan Str{\"u}mpfer and Kevin J. Naidoo", title = "Computing free energy hypersurfaces for anisotropic intermolecular associations", journal = j-J-COMPUT-CHEM, volume = "31", number = "2", pages = "308--316", day = "30", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21317", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2009", } @Article{Moreira:2010:PPD, author = "Irina S. Moreira and Pedro A. Fernandes and Maria J. Ramos", title = "Protein--protein docking dealing with the unknown", journal = j-J-COMPUT-CHEM, volume = "31", number = "2", pages = "317--342", day = "30", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21276", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2009", } @Article{Canepa:2010:SWM, author = "Carlo Canepa", title = "A stationary-wave model of enzyme catalysis", journal = j-J-COMPUT-CHEM, volume = "31", number = "2", pages = "343--350", day = "30", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21264", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See comment \cite{Lonsdale:2011:CSW} and reply \cite{Canepa:2011:RCS}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2009", } @Article{Dai:2010:UGM, author = "Qi Dai and Xiaoqing Liu and Lihua Li and Yuhua Yao and Bin Han and Lei Zhu", title = "Using {Gaussian} model to improve biological sequence comparison", journal = j-J-COMPUT-CHEM, volume = "31", number = "2", pages = "351--361", day = "30", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21322", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2009", } @Article{Li:2010:NBO, author = "Bin Li and Tian-Shu Chu and Ke-Li Han", title = "Non-{Born--Oppenheimer} dynamics calculations using the coherent switching with decay of mixing method", journal = j-J-COMPUT-CHEM, volume = "31", number = "2", pages = "362--370", day = "30", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21329", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2009", } @Article{Hu:2010:ABF, author = "Zhongqiao Hu and Jianwen Jiang", title = "Assessment of biomolecular force fields for molecular dynamics simulations in a protein crystal", journal = j-J-COMPUT-CHEM, volume = "31", number = "2", pages = "371--380", day = "30", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21330", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2009", } @Article{Toropov:2010:SBO, author = "Andrey A. Toropov and Alla P. Toropova and Emilio Benfenati and Danuta Leszczynska and Jerzy Leszczynski", title = "{SMILES}-based optimal descriptors: {QSAR} analysis of fullerene-based {HIV-1 PR} inhibitors by means of balance of correlations", journal = j-J-COMPUT-CHEM, volume = "31", number = "2", pages = "381--392", day = "30", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21333", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2009", } @Article{Yan:2010:CSE, author = "Shihai Yan and Sunwoo Kang and Tomoyuki Hayashi and Shaul Mukamel and Jin Yong Lee", title = "Computational studies on electron and proton transfer in phenol-imidazole-base triads", journal = j-J-COMPUT-CHEM, volume = "31", number = "2", pages = "393--402", day = "30", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21339", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2009", } @Article{Zhang:2010:TSRa, author = "Hui Zhang and Gui-Ling Zhang and Jing-Yao Liu and Miao Sun and Bo Liu and Ze-Sheng Li", title = "Theoretical study and rate constants calculation for the reactions of {SiH$_3$} radical with {SiH$_3$CH$_3$} and {SiH$_2$ (CH$_3$ )$_2$}", journal = j-J-COMPUT-CHEM, volume = "31", number = "2", pages = "403--411", day = "30", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21326", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2009", } @Article{Christodouleas:2010:TBE, author = "Christos Christodouleas and Demetrios Xenides and Theodore E. Simos", title = "Trends of the bonding effect on the performance of {DFT} methods in electric properties calculations: a pattern recognition and metric space approach on some {XY$_2$ (X = O, S and Y = H, O, F, S, Cl)} molecules", journal = j-J-COMPUT-CHEM, volume = "31", number = "2", pages = "412--420", day = "30", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21328", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2009", } @Article{Larin:2010:IEB, author = "A. V. Larin and G. M. Zhidomirov and D. N. Trubnikov and D. P. Vercauteren", title = "Ion-exchanged binuclear {Ca$_2$O$_x$} clusters, {$ x = 1 $--4}, as active sites of selective oxidation over {MOR} and {FAU} zeolites", journal = j-J-COMPUT-CHEM, volume = "31", number = "2", pages = "421--430", day = "30", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21340", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2009", } @Article{Tsipis:2010:DMA, author = "Athanassios C. Tsipis and Ioannis G. Depastas and Efstathios E. Karagiannis and Constantinos A. Tsipis", title = "Diagnosis of magnetoresponsive aromatic and antiaromatic zones in three-membered rings of $d$- and $f$-block elements", journal = j-J-COMPUT-CHEM, volume = "31", number = "2", pages = "431--446", day = "30", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21327", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2009", } @Article{Ikegami:2010:FMO, author = "Tsutomu Ikegami and Toyokazu Ishida and Dmitri G. Fedorov and Kazuo Kitaura and Yuichi Inadomi and Hiroaki Umeda and Mitsuo Yokokawa and Satoshi Sekiguchi", title = "Fragment molecular orbital study of the electronic excitations in the photosynthetic reaction center of {Blastochloris} viridis", journal = j-J-COMPUT-CHEM, volume = "31", number = "2", pages = "447--454", day = "30", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21272", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2009", } @Article{Trott:2010:AVI, author = "Oleg Trott and Arthur J. Olson", title = "{AutoDock Vina}: {Improving} the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading", journal = j-J-COMPUT-CHEM, volume = "31", number = "2", pages = "455--461", day = "30", month = jan, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21334", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2009", } @Article{Najeh:2010:ETS, author = "Rekik Najeh and Ghalla Houcine and Henryk T. Flakus and Magdalena Jablonska and Oujia Brahim", title = "Experimental and theoretical study of the polarized infrared spectra of the hydrogen bond in 3-thiophenic acid crystal", journal = j-J-COMPUT-CHEM, volume = "31", number = "3", pages = "463--475", month = feb, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21324", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2009", } @Article{Mok:2010:HLI, author = "Daniel K. W. Mok and Foo-Tim Chau and Edmond P. F. Lee and John M. Dyke", title = "High-level ab initio calculations on {HGeCl} and the equilibrium geometry of the {$ {\rm \tilde {A}}^1 {\rm A}' $} state derived from {Franck--Condon} analysis of the single-vibronic-level emission spectra of {HGeCl} and {DGeCl}", journal = j-J-COMPUT-CHEM, volume = "31", number = "3", pages = "476--491", month = feb, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21331", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2009", } @Article{Cui:2010:SRE, author = "Peng Cui and Jian Wu and Guiqing Zhang and Russell J. Boyd", title = "A simple representation of energy matrix elements in terms of symmetry-invariant bases", journal = j-J-COMPUT-CHEM, volume = "31", number = "3", pages = "492--496", month = feb, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21335", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2009", } @Article{Sekiya:2010:RCB, author = "Masahiro Sekiya and Takeshi Noro and Toshikatsu Koga and Shiro L. Saito", title = "Relativistic correlating basis sets for {$_{57}$La} and {$_{89}$Ac}", journal = j-J-COMPUT-CHEM, volume = "31", number = "3", pages = "497--499", month = feb, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21341", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2009", } @Article{Ali:2010:RCR, author = "Mohamad Akbar Ali and B. Rajakumar", title = "Rate coefficients for the reaction of {OH} with {CF$_3$CH$_2$CH$_3$ (HFC-263fb)} between 200 and 400 {K}: ab initio, {DFT}, and transition state theory calculations", journal = j-J-COMPUT-CHEM, volume = "31", number = "3", pages = "500--509", month = feb, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21336", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jun 2009", } @Article{Ji:2010:KMH, author = "Yue-Meng Ji and Fenglei Cao and Hui Gao and Xiangzhi Li and Cunyuan Zhao and Chengyong Su and Jing-Yao Liu and Ze-Sheng Li", title = "On the kinetic mechanism of the hydrogen abstraction reactions of the hydroxyl radical with {CH$_3$CF$_2$Cl} and {CH$_3$CFCl$_2$}: a dual level direct dynamics study", journal = j-J-COMPUT-CHEM, volume = "31", number = "3", pages = "510--519", month = feb, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21343", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jun 2009", } @Article{Galvez:2010:TST, author = "Jes{\'u}s G{\'a}lvez and Antonio Guirado", title = "A theoretical study of topomerization of imine systems: {Inversion}, rotation or mixed mechanisms?", journal = j-J-COMPUT-CHEM, volume = "31", number = "3", pages = "520--531", month = feb, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21323", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jun 2009", } @Article{Zhang:2010:ESO, author = "Yong Zhang and Wenhua Xu and Qiming Sun and Wenli Zou and Wenjian Liu", title = "Excited states of {OsO$_4$}: a comprehensive time-dependent relativistic density functional theory study", journal = j-J-COMPUT-CHEM, volume = "31", number = "3", pages = "532--551", month = feb, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21344", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jun 2009", } @Article{Baranowska:2010:PBS, author = "Angelika Baranowska and Andrzej J. Sadlej", title = "Polarized basis sets for accurate calculations of static and dynamic electric properties of molecules", journal = j-J-COMPUT-CHEM, volume = "31", number = "3", pages = "552--560", month = feb, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21348", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jun 2009", } @Article{Hendrickx:2010:UTA, author = "Pieter M. S. Hendrickx and Francisco Corzana and Stefaan Depraetere and Dirk A. Tourw{\'e} and Koen Augustyns and Jos{\'e} C. Martins", title = "The use of time-averaged {$^3$J$_{HH}$} restrained molecular dynamics {(tar-MD)} simulations for the conformational analysis of five-membered ring systems: {Methodology} and applications", journal = j-J-COMPUT-CHEM, volume = "31", number = "3", pages = "561--572", month = feb, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21345", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jun 2009", } @Article{Quapp:2010:TST, author = "Wolfgang Quapp and Alraune Zech", title = "Transition state theory with {Tsallis} statistics", journal = j-J-COMPUT-CHEM, volume = "31", number = "3", pages = "573--585", month = feb, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21349", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jun 2009", } @Article{Fan:2010:NDB, author = "Feng Fan and Jiagao Cheng and Zhong Li and Xiaoyong Xu and Xuhong Qian", title = "Novel dimer based descriptors with solvational computation for {QSAR} study of oxadiazoylbenzoyl-ureas as novel insect-growth regulators", journal = j-J-COMPUT-CHEM, volume = "31", number = "3", pages = "586--591", month = feb, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21350", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jun 2009", } @Article{Cao:2010:NSO, author = "Dong-Sheng Cao and Yi-Zeng Liang and Qing-Song Xu and Hong-Dong Li and Xian Chen", title = "A new strategy of outlier detection for {QSAR\slash QSPR}", journal = j-J-COMPUT-CHEM, volume = "31", number = "3", pages = "592--602", month = feb, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21351", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jun 2009", } @Article{Ko:2010:CIC, author = "Youn Jo Ko and Won Ho Jo", title = "Chloride ion conduction without water coordination in the pore of {ClC} protein", journal = j-J-COMPUT-CHEM, volume = "31", number = "3", pages = "603--611", month = feb, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21432", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jun 2009", } @Article{Gillessen:2010:CSI, author = "Michael Gille{\ss}en and Richard Dronskowski", title = "A combinatorial study of inverse {Heusler} alloys by first-principles computational methods", journal = j-J-COMPUT-CHEM, volume = "31", number = "3", pages = "612--619", month = feb, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21358", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jun 2009", } @Article{Ruscio:2010:HHS, author = "Jory Z. Ruscio and Nicolas L. Fawzi and Teresa Head-Gordon", title = "How hot? {Systematic} convergence of the replica exchange method using multiple reservoirs", journal = j-J-COMPUT-CHEM, volume = "31", number = "3", pages = "620--627", month = feb, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21355", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jun 2009", } @Article{Liu:2010:DTD, author = "Tao Liu and Bao-Hui Xia and Qing-Chuan Zheng and Xin Zhou and Qing-Jiang Pan and Hong-Xing Zhang", title = "{DFT\slash TD-DFT} investigation on {Ir(III)} complexes with {$N$}-heterocyclic carbene ligands: {Geometries}, electronic structures, absorption, and phosphorescence properties", journal = j-J-COMPUT-CHEM, volume = "31", number = "3", pages = "628--638", month = feb, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21360", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jun 2009", } @Article{Youngs:2010:AAC, author = "T. G. A. Youngs", title = "{Aten} --- an application for the creation, editing, and visualization of coordinates for glasses, liquids, crystals, and molecules", journal = j-J-COMPUT-CHEM, volume = "31", number = "3", pages = "639--648", month = feb, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21359", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jun 2009", } @Article{Schupbach:2010:FTC, author = "Thierry Sch{\"u}pbach and Vincent Zoete and Brice Tsakam-Sotch{\'e} and Olivier Michielin", title = "{Fourier} transform convolution integrals applied to generalized {Born} molecular volume", journal = j-J-COMPUT-CHEM, volume = "31", number = "3", pages = "649--659", month = feb, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21338", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jun 2009", } @Article{Feldkamp:2010:CDN, author = "Udo Feldkamp", title = "{CANADA}: {Designing} nucleic acid sequences for nanobiotechnology applications", journal = j-J-COMPUT-CHEM, volume = "31", number = "3", pages = "660--663", month = feb, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21353", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:23 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jun 2009", } @Article{Schlund:2010:PTE, author = "Sebastian Schlund and Eline M. Bas{\'\i}lio Janke and Klaus Weisz and Bernd Engels", title = "Predicting the tautomeric equilibrium of acetylacetone in solution. {I}. {The} right answer for the wrong reason?", journal = j-J-COMPUT-CHEM, volume = "31", number = "4", pages = "665--670", month = mar, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21354", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jun 2009", } @Article{Vanommeslaeghe:2010:CGF, author = "K. Vanommeslaeghe and E. Hatcher and C. Acharya and S. Kundu and S. Zhong and J. Shim and E. Darian and O. Guvench and P. Lopes and I. Vorobyov and A. D. {Mackerell Jr.}", title = "{CHARMM} general force field: a force field for drug-like molecules compatible with the {CHARMM} all-atom additive biological force fields", journal = j-J-COMPUT-CHEM, volume = "31", number = "4", pages = "671--690", month = mar, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21367", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jul 2009", } @Article{Anandakrishnan:2010:ABN, author = "Ramu Anandakrishnan and Alexey V. Onufriev", title = "An {$ N \log N $} approximation based on the natural organization of biomolecules for speeding up the computation of long range interactions", journal = j-J-COMPUT-CHEM, volume = "31", number = "4", pages = "691--706", month = mar, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21357", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", keywords = "fast multipole method", onlinedate = "30 Jun 2009", } @Article{Vilar:2010:LSB, author = "Santiago Vilar and Joel Karpiak and Stefano Costanzi", title = "Ligand and structure-based models for the prediction of ligand-receptor affinities and virtual screenings: {Development} and application to the $ \beta_2 $-adrenergic receptor", journal = j-J-COMPUT-CHEM, volume = "31", number = "4", pages = "707--720", month = mar, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21346", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jun 2009", } @Article{Wang:2010:CHE, author = "Selina C. Wang and Peter A. Beal and Dean J. Tantillo", title = "Covalent hydration energies for purine analogs by quantum chemical methods", journal = j-J-COMPUT-CHEM, volume = "31", number = "4", pages = "721--725", month = mar, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21364", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jun 2009", } @Article{Maupetit:2010:FML, author = "Julien Maupetit and Philippe Derreumaux and Pierre Tuff{\'e}ry", title = "A fast method for large-scale {De Novo} peptide and miniprotein structure prediction", journal = j-J-COMPUT-CHEM, volume = "31", number = "4", pages = "726--738", month = mar, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21365", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jun 2009", } @Article{Tawari:2010:PME, author = "Nilesh R. Tawari and Mariam S. Degani", title = "Pharmacophore mapping and electronic feature analysis for a series of nitroaromatic compounds with antitubercular activity", journal = j-J-COMPUT-CHEM, volume = "31", number = "4", pages = "739--751", month = mar, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21371", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jun 2009", } @Article{Rao:2010:ISM, author = "Hanbing Rao and Zerong Li and Xiangyuan Li and Xiaohua Ma and Choongyong Ung and Hu Li and Xianghui Liu and Yuzong Chen", title = "Identification of small molecule aggregators from large compound libraries by support vector machines", journal = j-J-COMPUT-CHEM, volume = "31", number = "4", pages = "752--763", month = mar, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21347", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jun 2009", } @Article{Palfi:2010:SHL, author = "Vill{\H{o}} K. P{\'a}lfi and Andr{\'a}s Perczel", title = "Stability of the hydration layer of tropocollagen: a { QM} study", journal = j-J-COMPUT-CHEM, volume = "31", number = "4", pages = "764--777", month = mar, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21361", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jun 2009", } @Article{Li:2010:EGC, author = "Hui Li and Dmitri G. Fedorov and Takeshi Nagata and Kazuo Kitaura and Jan H. Jensen and Mark S. Gordon", title = "Energy gradients in combined fragment molecular orbital and polarizable continuum model {(FMO\slash PCM)} calculation", journal = j-J-COMPUT-CHEM, volume = "31", number = "4", pages = "778--790", month = mar, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21363", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jun 2009", } @Article{Murata:2010:LSE, author = "Katsumi Murata and Naoya Nagata and Isao Nakanishi and Kazuo Kitaura", title = "Ligand shape emerges in solvent dipole ordering region at ligand binding site of protein", journal = j-J-COMPUT-CHEM, volume = "31", number = "4", pages = "791--796", month = mar, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21362", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jun 2009", } @Article{Rastelli:2010:FAP, author = "Giulio Rastelli and Alberto {Del Rio} and Gianluca Degliesposti and Miriam Sgobba", title = "Fast and accurate predictions of binding free energies using {MM-PBSA} and {MM-GBSA}", journal = j-J-COMPUT-CHEM, volume = "31", number = "4", pages = "797--810", month = mar, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21372", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jun 2009", } @Article{Truchon:2010:UEP, author = "Jean-Fran{\c{c}}ois Truchon and Anthony Nicholls and J. Andrew Grant and Radu I. Iftimie and Beno{\^\i}t Roux and Christopher I. Bayly", title = "Using electronic polarization from the internal continuum {(EPIC)} for intermolecular interactions", journal = j-J-COMPUT-CHEM, volume = "31", number = "4", pages = "811--824", month = mar, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21369", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jul 2009", } @Article{Zhang:2010:AFE, author = "Laibin Zhang and Huifang Li and Jilai Li and Xiaohua Chen and Yuxiang Bu", title = "Absorption and fluorescence emission spectroscopic characters of naphtho-homologated yy-{DNA} bases and effect of methanol solution and base pairing", journal = j-J-COMPUT-CHEM, volume = "31", number = "4", pages = "825--836", month = mar, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21376", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jul 2009", } @Article{Genheden:2010:HOS, author = "Samuel Genheden and Ulf Ryde", title = "How to obtain statistically converged {MM\slash GBSA} results", journal = j-J-COMPUT-CHEM, volume = "31", number = "4", pages = "837--846", month = mar, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21366", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jul 2009", } @Article{Wang:2010:GTI, author = "Ling Wang and Boris Stumm and Volkhard Helms", title = "Graph-theoretical identification of dissociation pathways on free energy landscapes of biomolecular interaction", journal = j-J-COMPUT-CHEM, volume = "31", number = "4", pages = "847--854", month = mar, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21368", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jul 2009", } @Article{Noel:2010:USI, author = "Yves Noel and Philippe D'arco and Raffaella Demichelis and Claudio M. Zicovich-Wilson and Roberto Dovesi", title = "On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials", journal = j-J-COMPUT-CHEM, volume = "31", number = "4", pages = "855--862", month = mar, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21370", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jul 2009", } @Article{Yu:2010:TSN, author = "Guang Tao Yu and Wei Chen and Feng Long Gu and Yuriko Aoki", title = "Theoretical study on nonlinear optical properties of the {Li$^+$ [calix[4]pyrrole]Li$^-$} dimer, trimer and its polymer with diffuse excess electrons", journal = j-J-COMPUT-CHEM, volume = "31", number = "4", pages = "863--870", month = mar, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21373", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jul 2009", } @Article{Zheng:2010:DFTa, author = "Xiaoyan Zheng and Xueye Wang and Shanfeng Yi and Nuanqing Wang and Yueming Peng", title = "Density functional theory study of the free and tetraprotonated spheroidal macrotricyclic ligands and the complexes with halide anions: {F$^-$}, {Cl$^-$}, {Br$^-$}", journal = j-J-COMPUT-CHEM, volume = "31", number = "4", pages = "871--881", month = mar, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21352", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jul 2009", } @Article{Planche:2010:DNA, author = "Alejandro Speck Planche and Marcus Tulius Scotti and Vicente de Paulo Emerenciano and Am{\'e}rica Garc{\'\i}a L{\'o}pez and Enrique Molina P{\'e}rez and Eugenio Uriarte", title = "Designing novel antitrypanosomal agents from a mixed graph-theoretical substructural approach", journal = j-J-COMPUT-CHEM, volume = "31", number = "4", pages = "882--894", month = mar, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21374", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jul 2009", } @Article{Springborg:2010:BRC, author = "Michael Springborg", title = "Book review: {{\booktitle{Computational Chemistry Workbook}}, by Thomas Heine, Jan-Ole Joswig, and Achim Gelessus, Wiley-VCH Verlag GmbH \& Co. KGaA, Weinheim, 2009, 250 pp. ISBN-10 3-527-32442-9}", journal = j-J-COMPUT-CHEM, volume = "31", number = "4", pages = "895--896", month = mar, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21505", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2010", } @Article{Choi:2010:NAD, author = "Hwanho Choi and Hongsuk Kang and Hwangseo Park", title = "New angle-dependent potential energy function for backbone--backbone hydrogen bond in protein--protein interactions", journal = j-J-COMPUT-CHEM, volume = "31", number = "5", pages = "897--903", day = "15", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21378", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jul 2009", } @Article{Allen:2010:EAM, author = "Benjamin D. Allen and Stephen L. Mayo", title = "An efficient algorithm for multistate protein design based on {FASTER}", journal = j-J-COMPUT-CHEM, volume = "31", number = "5", pages = "904--916", day = "15", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21375", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2009", } @Article{Alonso:2010:USA, author = "Mercedes Alonso and Bernardo Herrad{\'o}n", title = "A universal scale of aromaticity for $ \pi $-organic compounds", journal = j-J-COMPUT-CHEM, volume = "31", number = "5", pages = "917--928", day = "15", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21377", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2009", } @Article{Assadollahzadeh:2010:EPS, author = "Behnam Assadollahzadeh and Sascha Sch{\"a}fer and Peter Schwerdtfeger", title = "Electronic properties for small tin clusters {Sn$_n$} ($ n \leq 20 $ ) from density functional theory and the convergence toward the solid state", journal = j-J-COMPUT-CHEM, volume = "31", number = "5", pages = "929--937", day = "15", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21381", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Aug 2009", } @Article{Gao:2010:TSG, author = "Chao Gao and Hua-Qing Yang and Jian Xu and Song Qin and Chang-Wei Hu", title = "Theoretical study on the gas-phase reaction mechanism between rhodium monoxide and methane for methanol production", journal = j-J-COMPUT-CHEM, volume = "31", number = "5", pages = "938--953", day = "15", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21382", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Aug 2009", } @Article{Takano:2010:ESH, author = "Yu Takano and Haruki Nakamura", title = "Electronic structures of heme $a$ of cytochrome $c$ oxidase in the redox states --- charge density migration to the propionate groups of heme $a$", journal = j-J-COMPUT-CHEM, volume = "31", number = "5", pages = "954--962", day = "15", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21379", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jul 2009", } @Article{Campen:2010:IES, author = "Richard Kramer Campen and James D. Kubicki", title = "Interaction energy and the shift in {OH} stretch frequency on hydrogen bonding for the {H$_2$O} $ \rightarrow $ {H$_2$O}, {CH$_3$OH} $ \rightarrow $ {H$_2$O}, and {H$_2$O} $ \rightarrow $ {CH$_3$OH} dimers", journal = j-J-COMPUT-CHEM, volume = "31", number = "5", pages = "963--972", day = "15", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21380", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Aug 2009", } @Article{Li:2010:NSI, author = "Jiazhong Li and Shuyan Li and Beilei Lei and Huanxiang Liu and Xiaojun Yao and Mancang Liu and Paola Gramatica", title = "A new strategy to improve the predictive ability of the local lazy regression and its application to the {QSAR} study of melanin-concentrating hormone receptor 1 antagonists", journal = j-J-COMPUT-CHEM, volume = "31", number = "5", pages = "973--985", day = "15", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21383", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Aug 2009", } @Article{Huang:2010:IPE, author = "Zheng Guo Huang and Lei Yu and Yu Mei Dai", title = "An ab initio potential energy surface and vibrational energy levels of {ZnH$_2$}", journal = j-J-COMPUT-CHEM, volume = "31", number = "5", pages = "986--993", day = "15", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21384", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Aug 2009", } @Article{Ghysels:2010:CSV, author = "An Ghysels and Veronique {Van Speybroeck} and Ewald Pauwels and Saron Catak and Bernard R. Brooks and Dimitri {Van Neck} and Michel Waroquier", title = "Comparative study of various normal mode analysis techniques based on partial {Hessians}", journal = j-J-COMPUT-CHEM, volume = "31", number = "5", pages = "994--1007", day = "15", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21386", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Oct 2009", } @Article{Holland:2010:EEC, author = "Jason P. Holland and Jennifer C. Green", title = "Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexes", journal = j-J-COMPUT-CHEM, volume = "31", number = "5", pages = "1008--1014", day = "15", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21385", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Sep 2009", } @Article{Lev:2010:QMI, author = "Bogdan Lev and Rui Zhang and Aur{\'e}lien de la Lande and Dennis Salahub and Sergei Yu Noskov", title = "The {QM--MM} interface for {CHARMM--deMon}", journal = j-J-COMPUT-CHEM, volume = "31", number = "5", pages = "1015--1023", day = "15", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21387", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2009", } @Article{Condic-Jurkic:2010:CQM, author = "Karmen Condic-Jurkic and Hendrik Zipse and David M. Smith", title = "A compound {QM\slash MM} procedure: {Comparative} performance on a pyruvate formate-lyase model system", journal = j-J-COMPUT-CHEM, volume = "31", number = "5", pages = "1024--1035", day = "15", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21389", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Oct 2009", } @Article{Wang:2010:IIC, author = "Chang-Sheng Wang and Chang-Liang Sun", title = "Investigation on the individual contributions of {N {H\dottedbond{}O} C} and {C {H\dottedbond{}O} C} interactions to the binding energies of $ \beta $-sheet models", journal = j-J-COMPUT-CHEM, volume = "31", number = "5", pages = "1036--1044", day = "15", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21390", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Oct 2009", } @Article{Yao:2010:SDS, author = "Yu-Hua Yao and Qi Dai and Ling Li and Xu-Ying Nan and Ping-An He and Yao-Zhou Zhang", title = "Similarity\slash dissimilarity studies of protein sequences based on a new {$2$D} graphical representation", journal = j-J-COMPUT-CHEM, volume = "31", number = "5", pages = "1045--1052", day = "15", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21391", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Sep 2009", } @Article{Tognetti:2010:HCC, author = "Vincent Tognetti and Pascal {Le Floch} and Carlo Adamo", title = "How the choice of a computational model could rule the chemical interpretation: the {Ni(II)} catalyzed ethylene dimerization as a case study", journal = j-J-COMPUT-CHEM, volume = "31", number = "5", pages = "1053--1062", day = "15", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21392", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Oct 2009", } @Article{Ferro:2010:AQC, author = "Noel Ferro and Thomas Bredow", title = "Assessment of quantum-chemical methods for electronic properties and geometry of signaling biomolecules", journal = j-J-COMPUT-CHEM, volume = "31", number = "5", pages = "1063--1079", day = "15", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21393", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Nov 2009", } @Article{Vorobjev:2010:BDM, author = "Yury N. Vorobjev", title = "Blind docking method combining search of low-resolution binding sites with ligand pose refinement by molecular dynamics-based global optimization", journal = j-J-COMPUT-CHEM, volume = "31", number = "5", pages = "1080--1092", day = "15", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21394", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Oct 2009", } @Article{Brylinski:2010:QDL, author = "Michal Brylinski and Jeffrey Skolnick", title = "{Q-Dock$^{LHM}$}: {Low}-resolution refinement for ligand comparative modeling", journal = j-J-COMPUT-CHEM, volume = "31", number = "5", pages = "1093--1105", day = "15", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21395", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Oct 2009", } @Article{Marsili:2010:OMD, author = "Simone Marsili and Giorgio Federico Signorini and Riccardo Chelli and Massimo Marchi and Piero Procacci", title = "{ORAC}: a molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level", journal = j-J-COMPUT-CHEM, volume = "31", number = "5", pages = "1106--1116", day = "15", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21388", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:24 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Oct 2009", } @Article{Poger:2010:NFF, author = "David Poger and Wilfred F. {Van Gunsteren} and Alan E. Mark", title = "A new force field for simulating phosphatidylcholine bilayers", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1117--1125", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21396", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Oct 2009", } @Article{Sun:2010:TKS, author = "Jingyu Sun and Yizhen Tang and Hao Sun and Xiujuan Jia and Xiumei Pan and Rongshun Wang", title = "Theoretical and kinetic study of the {H + C$_2$H$_5$CN} reaction", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1126--1134", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21397", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Oct 2009", } @Article{Kleesiek:2010:RSS, author = "Jens Kleesiek and Andrew E. Torda", title = "{RNA} secondary structure prediction using a self-consistent mean field approach", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1135--1142", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21398", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Nov 2009", } @Article{Kozlowska:2010:DSCa, author = "Urszula Koz{\l}owska and Adam Liwo and Harold A. Scheraga", title = "Determination of side-chain-rotamer and side-chain and backbone virtual-bond-stretching potentials of mean force from {AM1} energy surfaces of terminally-blocked amino-acid residues, for coarse-grained simulations of protein structure and folding. {I}. {The} method", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1143--1153", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21399", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jan 2010", } @Article{Kozlowska:2010:DSCb, author = "Urszula Koz{\l}owska and Gia G. Maisuradze and Adam Liwo and Harold A. Scheraga", title = "Determination of side-chain-rotamer and side-chain and backbone virtual-bond-stretching potentials of mean force from {AM1} energy surfaces of terminally-blocked amino-acid residues, for coarse-grained simulations of protein structure and folding. {II}. {Results}, comparison with statistical potentials, and implementation in the {UNRES} force field", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1154--1167", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21402", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Dec 2009", } @Article{Jono:2010:MIQ, author = "Ryota Jono and Yuusuke Watanabe and Kentaro Shimizu and Tohru Terada", title = "Multicanonical ab inito {QM\slash MM} molecular dynamics simulation of a peptide in an aqueous environment", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1168--1175", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21401", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Oct 2009", } @Article{Baranowska:2010:MSO, author = "Angelika Baranowska and Krzysztof Z. {\L}{\k{a}}czkowski and Andrzej J. Sadlej", title = "Model studies of the optical rotation, and theoretical determination of its sign for $ \beta $-pinene and {\em trans\/}-pinane", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1176--1181", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21403", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Sep 2009", } @Article{Kumar:2010:IEC, author = "K. Senthil Kumar and Archita Patnaik", title = "Intramolecular electronic communication in a dimethylaminoazobenzene--fullerene {C$_{60}$} dyad: an experimental and {TD-DFT} study", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1182--1194", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21404", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Oct 2009", } @Article{Lim:2010:TDS, author = "Len Herald V. Lim and Andreas B. Pribil and Andreas E. Ellmerer and Bernhard R. Randolf and Bernd M. Rode", title = "Temperature dependence of structure and dynamics of the hydrated {Ca$^{2+}$} ion according to ab initio quantum mechanical charge field and classical molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1195--1200", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21405", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Oct 2009", } @Article{Zheng:2010:ITA, author = "Xiaoqi Zheng and Chun Li and Jun Wang", title = "An information-theoretic approach to the prediction of protein structural class", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1201--1206", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21406", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Sep 2009", } @Article{Safi:2010:RDE, author = "Maria Safi and Ryan H. Lilien", title = "Restricted dead-end elimination: {Protein} redesign with a bounded number of residue mutations", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1207--1215", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21407", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Nov 2009", } @Article{Wu:2010:QMS, author = "Hao Wu and Alana Canfield and Jhashanath Adhikari and Shuanghong Huo", title = "Quantum mechanical studies on model $ \alpha $-pleated sheets", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1216--1223", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21408", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Oct 2009", } @Article{Borrelli:2010:EHR, author = "Kenneth W. Borrelli and Benjamin Cossins and Victor Guallar", title = "Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1224--1235", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21409", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Nov 2009", } @Article{Black:2010:BHH, author = "Gr{\'a}inne Black and John M. Simmie", title = "Barrier heights for {H}-atom abstraction by {H{\.O}$_2$} from $n$-butanol --- a simple yet exacting test for model chemistries?", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1236--1248", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21410", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Oct 2009", } @Article{Yang:2010:SPS, author = "Xue-Gang Yang and Wei Lv and Yu-Zong Chen and Ying Xue", title = "In silico prediction and screening of $ \gamma $-secretase inhibitors by molecular descriptors and machine learning methods", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1249--1258", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21411", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Oct 2009", } @Article{Mehdi:2010:ESR, author = "Ahmed Mehdi and Legesse Adane and Dhilon S. Patel and Prasad V. Bharatam", title = "Electronic structure and reactivity of guanylthiourea: a quantum chemical study", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1259--1267", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21412", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Nov 2009", } @Article{Eastman:2010:ENI, author = "Peter Eastman and Vijay S. Pande", title = "Efficient nonbonded interactions for molecular dynamics on a graphics processing unit", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1268--1272", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21413", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Oct 2009", } @Article{Lopes:2010:CDP, author = "Anne Lopes and Marcel Schmidt Am Busch and Thomas Simonson", title = "Computational design of protein--ligand binding: {Modifying} the specificity of asparaginyl-{tRNA} synthetase", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1273--1286", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21414", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Oct 2009", } @Article{Takenaka:2010:OSS, author = "Norio Takenaka and Yoshiyuki Koyano and Yukinori Nakagawa and Masataka Nagaoka", title = "An optimum strategy for solution chemistry using semiempirical molecular orbital method: {Importance} of description of charge distribution", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1287--1296", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21416", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Oct 2009", } @Article{Matta:2010:HDM, author = "Ch{\'e}rif F. Matta", title = "How dependent are molecular and atomic properties on the electronic structure method? {Comparison} of {Hartree--Fock}, {DFT}, and {MP2} on a biologically relevant set of molecules", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1297--1311", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21417", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Oct 2009", } @Article{Yousfi:2010:REM, author = "N. Yousfi and M. Sekkal-Rahal and A. Sayede and M. Springborg", title = "Relaxed energetic maps of $ \kappa $-carrabiose: a { DFT} study", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1312--1320", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21497", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Feb 2010", } @Article{Borras-Almenar:2010:MPC, author = "J. J. Borr{\'a}s-Almenar and S. Cardona-Serra and J. M. Clemente-Juan and E. Coronado and A. V. Palii and B. S. Tsukerblat", title = "{MVPACK}: a package to calculate energy levels and magnetic properties of high nuclearity mixed valence clusters", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1321--1332", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21400", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Dec 2009", } @Article{Rzepiela:2010:RAD, author = "Andrzej J. Rzepiela and Lars V. Sch{\"a}fer and Nicolae Goga and H. Jelger Risselada and Alex H. {De Vries} and Siewert J. Marrink", title = "Reconstruction of atomistic details from coarse-grained structures", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1333--1343", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21415", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jan 2010", } @Article{Anonymous:2010:JCC, author = "Anonymous", title = "{Journal of Computational Chemistry, Volume 31, Number 2, January 30, 2010}", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "1344--1344", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21522", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2010", } @Article{Anonymous:2010:CFE, author = "Anonymous", title = "Computing free energy hypersurfaces for anisotropic intermolecular associations", journal = j-J-COMPUT-CHEM, volume = "31", number = "6", pages = "", day = "30", month = apr, year = "2010", CODEN = "JCCHDD", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2009", } @Article{Cickovski:2010:MMD, author = "Trevor Cickovski and Santanu Chatterjee and Jacob Wenger and Christopher R. Sweet and Jes{\'u}s A. Izaguirre", title = "{MDLab}: a molecular dynamics simulation prototyping environment", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1345--1356", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21418", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Oct 2009", } @Article{Okumura:2010:CPL, author = "Hisashi Okumura and Emilio Gallicchio and Ronald M. Levy", title = "Conformational populations of ligand-sized molecules by replica exchange molecular dynamics and temperature reweighting", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1357--1367", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21419", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Oct 2009", } @Article{Chen:2010:AFE, author = "Changjun Chen and Yi Xiao", title = "Accurate free energy calculation along optimized paths", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1368--1375", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21420", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Oct 2009", } @Article{Qi:2010:DSA, author = "Na Qi and Rong-Zhen Liao and Jian-Guo Yu and Ruo-Zhuang Liu", title = "{DFT} study of the asymmetric nitroaldol {(Henry)} reaction catalyzed by a dinuclear {Zn} complex", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1376--1384", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21422", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2009", } @Article{Chu:2010:QMQ, author = "Tianshu Chu", title = "Quantum mechanics and quasiclassical study of the {H\slash D + FO $ \rightarrow $ OH\slash OD + F}, {HF\slash DF + O} reactions: {Chemical} stereodynamics", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1385--1396", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21423", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Oct 2009", } @Article{Li:2010:TSH, author = "Wen-Zuo Li and Jian-Bo Cheng and Qing-Zhong Li and Bao-An Gong and Jia-Zhong Sun", title = "Theoretical study on {HBO$^+$} and {HOB$^+$} cations using multiconfiguration second-order perturbation theory", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1397--1401", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21424", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Oct 2009", } @Article{Malolepsza:2010:SAC, author = "Edyta Ma{\l}olepsza and Birgit Strodel and Mey Khalili and Semen Trygubenko and Szilard N. Fejer and David J. Wales", title = "Symmetrization of the {AMBER} and {CHARMM} force fields", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1402--1409", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21425", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See erratum \cite{Malolepsza:2012:ESA}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2010", } @Article{Jiang:2010:SRP, author = "Xiao-Nan Jiang and Chang-Liang Sun and Chang-Sheng Wang", title = "A scheme for rapid prediction of cooperativity in hydrogen bond chains of formamides, acetamides, and {$N$}-methylformamides", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1410--1420", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21426", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Nov 2009", } @Article{Qu:2010:RPP, author = "Yena Qu and Kehe Su and Xin Wang and Yan Liu and Qingfeng Zeng and Laifei Cheng and Litong Zhang", title = "Reaction pathways of propene pyrolysis", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1421--1442", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21427", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2010", } @Article{Rafati:2010:CMC, author = "Amir Abbas Rafati and Sayed Majid Hashemianzadeh and Zabiollah Bolboli Nojini and Negin Naghshineh", title = "Canonical {Monte Carlo} simulation of adsorption of {O$_2$} and {N$_2$} mixture on single walled carbon nanotube at different temperatures and pressures", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1443--1449", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21428", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2010", } @Article{Chidthong:2010:ESP, author = "Rungtiwa Chidthong and Supa Hannongbua", title = "Excited state properties, fluorescence energies, and lifetimes of a poly(fluorene-phenylene), based on {TD-DFT} investigation", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1450--1457", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21429", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Oct 2009", } @Article{Zheng:2010:DFTb, author = "Xiaoyan Zheng and Xueye Wang and Shanfeng Yi and Nuanqing Wang and Yueming Peng", title = "Density functional theory study of calix[4]arene-{$N$}-azacrown-5, calix[4]arene-{$N$}-phenyl-azacrown-5, and their complexes with alkali-metal cations: {Na$^+$}, {K$^+$}, and {Rb$^+$}", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1458--1468", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21430", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Oct 2009", } @Article{Weijo:2010:WFP, author = "Ville Weijo and Maharavo Randrianarivony and Helmut Harbrecht and Luca Frediani", title = "Wavelet formulation of the polarizable continuum model", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1469--1477", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21431", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Oct 2009", } @Article{Zhu:2010:IAP, author = "Lin Zhu and Jie Yang and Jiang-Ning Song and Kuo-Chen Chou and Hong-Bin Shen", title = "Improving the accuracy of predicting disulfide connectivity by feature selection", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1478--1485", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21433", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2010", } @Article{Miljacic:2010:RTA, author = "Lj. Miljacic and D. E. Ellis", title = "Radial-template approach for accurate density representation in computational quantum theory", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1486--1494", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21435", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Dec 2009", } @Article{Marques:2010:GCL, author = "J. M. C. Marques and A. A. C. C. Pais and P. E. Abreu", title = "Generation and characterization of low-energy structures in atomic clusters", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1495--1503", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21436", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Oct 2009", } @Article{Bezugly:2010:ELIa, author = "Viktor Bezugly and Pawel Wielgus and Miroslav Kohout and Frank R. Wagner", title = "Electron localizability indicators {ELI--D} and {ELIA} for highly correlated wavefunctions of homonuclear dimers. {I}. {Li$_2$}, {Be$_2$}, {B$_2$}, and {C$_2$}", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1504--1519", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21437", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2009", } @Article{Tang:2010:MKI, author = "Yizhen Tang and Jingyu Sun and Xiujuan Jia and Hao Sun and Xiumei Pan and Rongshun Wang", title = "Mechanistic and kinetic investigations of {N$_2$H$_4$ + OH} reaction", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1520--1527", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21438", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Nov 2009", } @Article{Manz:2010:DRC, author = "Thomas A. Manz and David S. Sholl", title = "A dimensionless reaction coordinate for quantifying the lateness of transition states", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1528--1541", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21440", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Nov 2009", } @Article{Gertych:2010:IPS, author = "Artur Gertych and Jacek Koput", title = "Ab initio prediction of the structure and vibration-rotation spectroscopic properties of {Na$_2$OH} and {K$_2$OH}", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1542--1549", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21441", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Oct 2009", } @Article{Aleksandrov:2010:MMM, author = "Alexey Aleksandrov and Thomas Simonson", title = "A molecular mechanics model for imatinib and imatinib:kinase binding", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1550--1560", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21442", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2009", } @Article{Liu:2010:FDO, author = "Pu Liu and Dimitris K. Agrafiotis and Douglas L. Theobald", title = "Fast determination of the optimal rotational matrix for macromolecular superpositions", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1561--1563", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21439", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See comment \cite{Kneller:2011:CFD} and reply \cite{Liu:2011:RCR}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Dec 2009", } @Article{Heinz:2010:CSB, author = "Hendrik Heinz", title = "Computational screening of biomolecular adsorption and self-assembly on nanoscale surfaces", journal = j-J-COMPUT-CHEM, volume = "31", number = "7", pages = "1564--1568", month = may, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21421", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:25 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Oct 2009", } @Article{Christ:2010:BIF, author = "Clara D. Christ and Alan E. Mark and Wilfred F. van Gunsteren", title = "Basic ingredients of free energy calculations: a review", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1569--1582", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21450", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Dec 2009", } @Article{Holt:2010:NPI, author = "Asbj{\o}rn Holt and Jonas Bostr{\"o}m and Gunnar Karlstr{\"o}m and Roland Lindh", title = "A {NEMO} potential that includes the dipole--quadrupole and quadrupole--quadrupole polarizability", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1583--1591", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21502", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Mar 2010", } @Article{Xiong:2010:CDF, author = "Ying Xiong and Junjun Liu and Guang-Fu Yang and Chang-Guo Zhan", title = "Computational determination of fundamental pathway and activation barriers for acetohydroxyacid synthase-catalyzed condensation reactions of $ \alpha $-keto acids", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1592--1602", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21356", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jun 2009", } @Article{Sanchez-Garcia:2010:QMS, author = "Elsa Sanchez-Garcia and Markus Doerr and Walter Thiel", title = "{QM\slash MM} study of the absorption spectra of {DsRed.M1} chromophores", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1603--1612", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21443", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Dec 2009", } @Article{Wessel:2010:FPS, author = "Michael Wessel and Richard Dronskowski", title = "A first-principles study on the existence and structures of the lighter alkaline-earth pernitrides", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1613--1617", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21444", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2010", } @Article{Pang:2010:SOS, author = "Xian-Yong Pang and Bin Xing and Li-Qin Xue and Gui-Chang Wang", title = "Selective oxidation of styrene on an oxygen-adsorbed {Cu(111)}: a comparison with {Au(111)}", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1618--1624", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21445", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Dec 2009", } @Article{Bond:2010:FOS, author = "Stephen D. Bond and Jehanzeb Hameed Chaudhry and Eric C. Cyr and Luke N. Olson", title = "A first-order system least-squares finite element method for the {Poisson--Boltzmann} equation", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1625--1635", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21446", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Nov 2009", } @Article{Schmid:2010:GSS, author = "Nathan Schmid and Mathias B{\"o}tschi and Wilfred F. {Van Gunsteren}", title = "A {GPU} solvent--solvent interaction calculation accelerator for biomolecular simulations using the {GROMOS} software", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1636--1643", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21447", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2010", } @Article{Maciejczyk:2010:CGM, author = "Maciej Maciejczyk and Aleksandar Spasic and Adam Liwo and Harold A. Scheraga", title = "Coarse-grained model of nucleic acid bases", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1644--1655", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21448", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2009", } @Article{Wadnerkar:2010:HUC, author = "Nitin Wadnerkar and Vijayanand Kalamse and Ajay Chaudhari", title = "Hydrogen uptake capacity of {C$_2$H$_4$Sc} and its ions: a density functional study", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1656--1661", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21449", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2010", } @Article{Li:2010:NUH, author = "Qing-Zhong Li and Xu Dong and Bo Jing and Wen-Zuo Li and Jian-Bo Cheng and Bao-An Gong and Zhi-Wu Yu", title = "A new unconventional halogen bond {C\bond{}X\dottedbond{}H\bond{}M} between {HCCX (X = Cl and Br)} and {HMH (M = Be and Mg)}: an ab initio study", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1662--1669", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21451", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Dec 2009", } @Article{Cilpa:2010:AIC, author = "G. Cilpa and M. T. Hyv{\"o}nen and A. Koivuniemi and M.-L. Riekkola", title = "Atomistic insight into chondroitin-6-sulfate glycosaminoglycan chain through quantum mechanics calculations and molecular dynamics simulation", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1670--1680", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21453", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jan 2010", } @Article{Liu:2010:TDT, author = "J. W. Liu and Z. F. Liu", title = "Thermal dissociation of tripropylamine as the first step in the growth of carbon nanotubes inside {AlPO$_4$-5} channels", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1681--1688", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21454", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2010", } @Article{Wang:2010:ALF, author = "Jun Wang and Ray Luo", title = "Assessment of linear finite-difference {Poisson--Boltzmann} solvers", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1689--1698", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21456", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jan 2010", } @Article{Takeuchi:2010:GMG, author = "Hiroshi Takeuchi", title = "Global minimum geometries of acetylene clusters {(HCCH)$_n$} with $ n \leq 55 $ obtained by a heuristic method combined with geometrical perturbations", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1699--1706", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21457", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2010", } @Article{Georgieva:2010:QCM, author = "Polina Georgieva and Fahmi Himo", title = "Quantum chemical modeling of enzymatic reactions: the case of histone lysine methyltransferase", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1707--1714", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21458", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2010", } @Article{Gan:2010:NFH, author = "Li-Hua Gan and Jian-Qiang Zhao and Qun Hui", title = "Nonclassical fullerenes with a heptagon violating the pentagon adjacency penalty rule", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1715--1721", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21459", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2010", } @Article{Puranen:2010:ACD, author = "J. Santeri Puranen and Mikko J. Vainio and Mark S. Johnson", title = "Accurate conformation-dependent molecular electrostatic potentials for high-throughput in silico drug discovery", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1722--1732", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21460", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2009", } @Article{Makowski:2010:DEC, author = "Marcin Makowski and Jacek Korchowiec and Feng Long Gu and Yuriko Aoki", title = "Describing electron correlation effects in the framework of the elongation method --- {Elongation-MP2}: Formalism, implementation and efficiency", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1733--1740", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21462", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2009", } @Article{Preat:2010:PTP, author = "Julien Preat and Francisco Rodr{\'\i}guez-Ropero and Juan Torras and Oscar Bertran and David Zanuy and Carlos Alem{\'a}n", title = "Parameterization of the torsional potential for calix[4]arene-substituted poly(thiophene)s", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1741--1751", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21463", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2009", } @Article{Lei:2010:NIM, author = "Yibo Lei and Bingbing Suo and Yusheng Dou and Yubin Wang and Zhenyi Wen", title = "New implementations of {MRCI} in semiempirical frameworks", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1752--1758", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21464", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jan 2010", } @Article{Li:2010:TDS, author = "Guang-Yue Li and Guang-Jiu Zhao and Yu-Hui Liu and Ke-Li Han and Guo-Zhong He", title = "{TD--DFT} study on the sensing mechanism of a fluorescent chemosensor for fluoride: {Excited}-state proton transfer", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1759--1765", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21466", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2010", } @Article{Chen:2010:PIB, author = "Lei Chen and Ziliang Qian and Kaiyan Fen and Yudong Cai", title = "Prediction of interactiveness between small molecules and enzymes by combining gene ontology and compound similarity", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1766--1776", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21467", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Dec 2009", } @Article{Ferrari:2010:IPS, author = "Anna Maria Ferrari and Bartolomeo Civalleri and Roberto Dovesi", title = "Ab initio periodic study of the conformational behavior of glycine helical homopeptides", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1777--1784", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21468", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2010", } @Article{Kritayakornupong:2010:IQM, author = "Chinapong Kritayakornupong and Viwat Vchirawongkwin and Bernd M. Rode", title = "An ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous {HCl} solution", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1785--1792", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21469", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2009", } @Article{Schwarz:2010:BRP, author = "W. H. Eugen Schwarz", title = "Book review: {{\booktitle{The Periodic Table: Its Story and Its Significance}}, by Eric R. Scerri, ISBN-13: 978-0-19-530573-9}", journal = j-J-COMPUT-CHEM, volume = "31", number = "8", pages = "1793--1794", month = jun, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21518", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Mar 2010", } @Article{Song:2010:HMP, author = "Weiyu Song and Jing Wang and Jian Meng and Zhijian Wu", title = "Half metallic properties of {LaSrVMoO$_6$}", journal = j-J-COMPUT-CHEM, volume = "31", number = "9", pages = "1795--1798", day = "15", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21499", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2010", } @Article{Grudinin:2010:PMM, author = "Sergei Grudinin and Stephane Redon", title = "Practical modeling of molecular systems with symmetries", journal = j-J-COMPUT-CHEM, volume = "31", number = "9", pages = "1799--1814", day = "15", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21434", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Mar 2010", } @Article{Giri:2010:BAS, author = "Santanab Giri and Debesh Ranjan Roy and Soma Duley and Arindam Chakraborty and Ramakrishnan Parthasarathi and Munusamy Elango and Ramadoss Vijayaraj and Venkatesan Subramanian and Rafael Islas and Gabriel Merino and Pratim Kumar Chattaraj", title = "Bonding, aromaticity, and structure of trigonal dianion metal clusters", journal = j-J-COMPUT-CHEM, volume = "31", number = "9", pages = "1815--1821", day = "15", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21452", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2009", } @Article{Ai:2010:IBF, author = "Chunzhi Ai and Yan Li and Yonghua Wang and Wei Li and Peipei Dong and Guangbo Ge and Ling Yang", title = "Investigation of binding features: {Effects} on the interaction between {CYP2A6} and inhibitors", journal = j-J-COMPUT-CHEM, volume = "31", number = "9", pages = "1822--1831", day = "15", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21455", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Mar 2010", } @Article{Randic:2010:NGD, author = "Milan Randi{\'c} and Toma{\v{z}} Pisanski and Marjana Novi{\v{c}} and Dejan Plav{\v{s}}i{\'c}", title = "Novel graph distance matrix", journal = j-J-COMPUT-CHEM, volume = "31", number = "9", pages = "1832--1841", day = "15", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21461", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Mar 2010", } @Article{Martorell:2010:FPS, author = "Benjam{\'\i} Martorell and Anna Clotet and Jordi Fraxedas", title = "A first principle study of the structural, vibrational and electronic properties of tetrathiafulvalene adsorbed on {Ag(110)} and {Au(110)} surfaces", journal = j-J-COMPUT-CHEM, volume = "31", number = "9", pages = "1842--1852", day = "15", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21465", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2009", } @Article{Lankau:2010:MSE, author = "Timm Lankau and Chin-Hui Yu", title = "A model study of the efficiency of the {Asp--His--Ser} triad", journal = j-J-COMPUT-CHEM, volume = "31", number = "9", pages = "1853--1859", day = "15", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21470", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2010", } @Article{Muller:2010:CCR, author = "Richard P. Muller and Ann E. Mattsson and Curtis L. Janssen", title = "Calculation of chemical reaction energies using the {AM05} density functional", journal = j-J-COMPUT-CHEM, volume = "31", number = "9", pages = "1860--1863", day = "15", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21472", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jan 2010", } @Article{Project:2010:FFD, author = "Elad Project and Esther Nachliel and Menachem Gutman", title = "Force field-dependant structural divergence revealed during long time simulations of {Calbindin} d9k", journal = j-J-COMPUT-CHEM, volume = "31", number = "9", pages = "1864--1872", day = "15", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21473", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Dec 2009", } @Article{Pesonen:2010:PCI, author = "Janne Pesonen and Krister O. E. Henriksson", title = "Polymer conformations in internal (polyspherical) coordinates", journal = j-J-COMPUT-CHEM, volume = "31", number = "9", pages = "1873--1881", day = "15", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21474", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2010", } @Article{Henriksson:2010:PDT, author = "Krister O. E. Henriksson and Janne Pesonen", title = "Polymer dynamics in torsion space", journal = j-J-COMPUT-CHEM, volume = "31", number = "9", pages = "1882--1888", day = "15", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21475", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2010", } @Article{Affentranger:2010:PFC, author = "Roman Affentranger and Xavier Daura", title = "Polypeptide folding on a conformational-space network: {Dependence} of network topology on the structural discretization procedure", journal = j-J-COMPUT-CHEM, volume = "31", number = "9", pages = "1889--1903", day = "15", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21476", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2010", } @Article{Zhao:2010:PSM, author = "Erjun Zhao and Jinping Wang and Jian Meng and Zhijian Wu", title = "Phase stability and mechanical properties of rhenium borides by first-principles calculations", journal = j-J-COMPUT-CHEM, volume = "31", number = "9", pages = "1904--1910", day = "15", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21477", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jan 2010", } @Article{Fuhrmann:2010:NLG, author = "Jan Fuhrmann and Alexander Rurainski and Hans-Peter Lenhof and Dirk Neumann", title = "A new {Lamarckian} genetic algorithm for flexible ligand-receptor docking", journal = j-J-COMPUT-CHEM, volume = "31", number = "9", pages = "1911--1918", day = "15", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21478", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2010", } @Article{Geppert:2010:PPD, author = "Tim Geppert and Ewgenij Proschak and Gisbert Schneider", title = "Protein-protein docking by shape-complementarity and property matching", journal = j-J-COMPUT-CHEM, volume = "31", number = "9", pages = "1919--1928", day = "15", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21479", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jan 2010", } @Article{Noy:2010:FPP, author = "Efrat Noy and Amiram Goldblum", title = "Flexible protein-protein docking based on {Best-First} search algorithm", journal = j-J-COMPUT-CHEM, volume = "31", number = "9", pages = "1929--1943", day = "15", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21480", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:26 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jan 2010", } @Article{Poolmee:2010:IES, author = "Potjaman Poolmee and Supa Hannongbua", title = "Investigation of excited-state properties of fluorene--thiophene oligomers by the {SAC--CI} theoretical approach", journal = j-J-COMPUT-CHEM, volume = "31", number = "10", pages = "1945--1955", day = "30", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21490", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2010", } @Article{Wu:2010:SAG, author = "Jingheng Wu and Juan Mei and Sixiang Wen and Siyan Liao and Jincan Chen and Yong Shen", title = "A self-adaptive genetic algorithm-artificial neural network algorithm with leave-one-out cross validation for descriptor selection in {QSAR} study", journal = j-J-COMPUT-CHEM, volume = "31", number = "10", pages = "1956--1968", day = "30", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21471", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Apr 2010", } @Article{Tsalavoutis:2010:DFI, author = "John T. Tsalavoutis and Michael P. Sigalas", title = "Density functional investigation and bonding analysis of pentacoordinated iron complexes with mixed cyano and carbonyl ligands", journal = j-J-COMPUT-CHEM, volume = "31", number = "10", pages = "1969--1978", day = "30", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21481", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jan 2010", } @Article{Pongsai:2010:CMM, author = "Suchaya Pongsai", title = "Combination of the {Metropolis Monte Carlo} and {Lattice Statics} method for geometry optimization of {H-(Al)-ZSM-5}", journal = j-J-COMPUT-CHEM, volume = "31", number = "10", pages = "1979--1985", day = "30", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21482", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Feb 2010", } @Article{daSilva:2010:DSF, author = "J{\'u}lio C. S. da Silva and Roberta P. Dias and Wagner B. de Almeida and Willian R. Rocha", title = "{DFT} study of the full catalytic cycle for the propene hydroformylation catalyzed by a heterobimetallic {HPt(SnCl$_3$ )(PH$_3$ )$_2$} model catalyst", journal = j-J-COMPUT-CHEM, volume = "31", number = "10", pages = "1986--2000", day = "30", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21483", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2010", } @Article{Seal:2010:CRG, author = "Prasenjit Seal", title = "Carbondioxide rare-gas systems: {Sensitivity} of basis sets and double-hybrid density functionals", journal = j-J-COMPUT-CHEM, volume = "31", number = "10", pages = "2001--2007", day = "30", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21484", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2010", } @Article{Brown:2010:MMP, author = "Philip Brown and Christopher J. Woods and Simon McIntosh-Smith and Frederick R. Manby", title = "A massively multicore parallelization of the {Kohn--Sham} energy gradients", journal = j-J-COMPUT-CHEM, volume = "31", number = "10", pages = "2008--2013", day = "30", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21485", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2010", } @Article{Li:2010:MLS, author = "Huameng Li and Chenglong Li", title = "Multiple ligand simultaneous docking: {Orchestrated} dancing of ligands in binding sites of protein", journal = j-J-COMPUT-CHEM, volume = "31", number = "10", pages = "2014--2022", day = "30", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21486", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Feb 2010", } @Article{Niu:2010:RMM, author = "Cui-Yu Niu and Jiao Jiao and Bin Xing and Gui-Chang Wang and Xian-He Bu", title = "Reaction mechanism of methanol decomposition on {Pt}-based model catalysts: a theoretical study", journal = j-J-COMPUT-CHEM, volume = "31", number = "10", pages = "2023--2037", day = "30", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21487", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2010", } @Article{Qu:2010:DAT, author = "Zheng-Wang Qu and Hui Zhu", title = "Do anionic titanium dioxide nano-clusters reach bulk band gap? {A} density functional theory study", journal = j-J-COMPUT-CHEM, volume = "31", number = "10", pages = "2038--2045", day = "30", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21488", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Mar 2010", } @Article{Pasalic:2010:TSH, author = "Hasan Pa{\v{s}}ali{\'c} and Ad{\'e}lia J. A. Aquino and Daniel Tunega and Georg Haberhauer and Martin H. Gerzabek and Herbert C. Georg and Tatiane F. Moraes and Kaline Coutinho and Sylvio Canuto and Hans Lischka", title = "Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments", journal = j-J-COMPUT-CHEM, volume = "31", number = "10", pages = "2046--2055", day = "30", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21491", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2010", } @Article{Yin:2010:TDD, author = "Shu-Hui Yin and Yufang Liu and Wei Zhang and Ming-Xing Guo and Peng Song", title = "Time-dependent density functional theory study on the hydrogen bonding-induced twisted intramolecular charge-transfer excited states of 2-(4'-{$N$}, {$N$}-dimethylaminophenyl)imidazo[4,5-b]pyridine", journal = j-J-COMPUT-CHEM, volume = "31", number = "10", pages = "2056--2062", day = "30", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21492", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2010", } @Article{Zhu:2010:EES, author = "Xiao Zhu and Peter Koenig and Michael Hoffmann and Arun Yethiraj and Qiang Cui", title = "Establishing effective simulation protocols for $ \beta $- and $ \alpha $ \slash $ \beta $-peptides. {III}. {Molecular} mechanical model for acyclic $ \beta $-amino acids", journal = j-J-COMPUT-CHEM, volume = "31", number = "10", pages = "2063--2077", day = "30", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21493", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2010", } @Article{Nemeth:2010:CIC, author = "K{\'a}roly N{\'e}meth and Matt Challacombe and Michel {Van Veenendaal}", title = "The choice of internal coordinates in complex chemical systems", journal = j-J-COMPUT-CHEM, volume = "31", number = "10", pages = "2078--2086", day = "30", month = jul, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21494", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jan 2010", } @Article{Schnupf:2010:PDM, author = "Udo Schnupf and J. L. Willett and Frank A. Momany", title = "27 ps {DFT} molecular dynamics simulation of $ \alpha $-maltose: a reduced basis set study", journal = j-J-COMPUT-CHEM, volume = "31", number = "11", pages = "2087--2097", month = aug, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21495", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2010", } @Article{Gong:2010:IMS, author = "Li-Dong Gong and Zhong-Zhi Yang", title = "Investigation of the molecular surface area and volume: {Defined} and calculated by the molecular face theory", journal = j-J-COMPUT-CHEM, volume = "31", number = "11", pages = "2098--2108", month = aug, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21496", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Mar 2010", } @Article{Li:2010:EPF, author = "Xun Li and Yan Li and Tiejun Cheng and Zhihai Liu and Renxiao Wang", title = "Evaluation of the performance of four molecular docking programs on a diverse set of protein-ligand complexes", journal = j-J-COMPUT-CHEM, volume = "31", number = "11", pages = "2109--2125", month = aug, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21498", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2010", } @Article{Yu:2010:RPC, author = "Jia-Feng Yu and Xiao Sun", title = "Reannotation of protein-coding genes based on an improved graphical representation of {DNA} sequence", journal = j-J-COMPUT-CHEM, volume = "31", number = "11", pages = "2126--2135", month = aug, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21500", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2010", } @Article{He:2010:GRP, author = "Ping-An He and Yan-Ping Zhang and Yu-Hua Yao and Yi-Fa Tang and Xu-Ying Nan", title = "The graphical representation of protein sequences based on the physicochemical properties and its applications", journal = j-J-COMPUT-CHEM, volume = "31", number = "11", pages = "2136--2142", month = aug, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21501", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Mar 2010", } @Article{Zheng:2010:MDM, author = "Xiaoyan Zheng and Xueye Wang and Keqi Shen and Nuanqing Wang and Yueming Peng", title = "Molecular design of a ``molecular syringe'' mimic for metal cations using a 1,3-alternate calix[4]arene cavity", journal = j-J-COMPUT-CHEM, volume = "31", number = "11", pages = "2143--2156", month = aug, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21503", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Feb 2010", } @Article{Wang:2010:TDD, author = "Rui Wang and Ce Hao and Peng Li and Ning-Ning Wei and Jingwen Chen and Jieshan Qiu", title = "Time-dependent density functional theory study on the electronic excited-state hydrogen-bonding dynamics of 4-aminophthalimide {(4AP)} in aqueous solution: {4AP} and {4AP--(H$_2$O)$_{1, 2}$} clusters", journal = j-J-COMPUT-CHEM, volume = "31", number = "11", pages = "2157--2163", month = aug, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21504", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Mar 2010", } @Article{Hu:2010:GDM, author = "Xiangqian Hu and Hao Hu and David N. Beratan and Weitao Yang", title = "A gradient-directed {Monte Carlo} approach for protein design", journal = j-J-COMPUT-CHEM, volume = "31", number = "11", pages = "2164--2168", month = aug, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21506", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Feb 2010", } @Article{Wolf:2010:GEI, author = "Maarten G. Wolf and Martin Hoefling and Camilo Aponte-Santamar{\'\i}a and Helmut Grubm{\"u}ller and Gerrit Groenhof", title = "{{\tt g\_membed}}: {Efficient} insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation", journal = j-J-COMPUT-CHEM, volume = "31", number = "11", pages = "2169--2174", month = aug, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21507", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See erratum \cite{Wolf:2016:ECG}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Mar 2010", } @Article{Ito:2010:SFC, author = "Yuko Ito and Mitsunori Ikeguchi", title = "Structural fluctuation and concerted motions in {F$_1$-ATPase}: a molecular dynamics study", journal = j-J-COMPUT-CHEM, volume = "31", number = "11", pages = "2175--2185", month = aug, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21508", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Mar 2010", } @Article{Hongo:2010:RNG, author = "Kenta Hongo and Ryo Maezono and Kenichi Miura", title = "Random number generators tested on quantum {Monte Carlo} simulations", journal = j-J-COMPUT-CHEM, volume = "31", number = "11", pages = "2186--2194", month = aug, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21509", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Mar 2010", } @Article{Carbo-Dorca:2010:CQSa, author = "Ramon Carb{\'o}-Dorca and Luz Dary Mercado", title = "Commentaries on quantum similarity (1): {Density} gradient quantum similarity", journal = j-J-COMPUT-CHEM, volume = "31", number = "11", pages = "2195--2212", month = aug, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21510", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Mar 2010", } @Article{Kaminsky:2010:CBS, author = "Jakub Kaminsk{\'y} and Ivan Raich and Kate{\v{r}}ina Tom{\v{c}}{\'a}kov{\'a} and Petr Bou{\v{r}}", title = "Conformational behavior of simple furanosides studied by optical rotation", journal = j-J-COMPUT-CHEM, volume = "31", number = "11", pages = "2213--2224", month = aug, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21511", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Feb 2010", } @Article{Muta:2010:ASF, author = "Hajime Muta and Noriaki Hirayama", title = "Alpha sphere filter method: Application of pseudomolecular descriptors in virtual screening of {$2$D} chemical structures", journal = j-J-COMPUT-CHEM, volume = "31", number = "11", pages = "2225--2232", month = aug, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21517", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Mar 2010", } @Article{Tan:2010:TIE, author = "Bisheng Tan and Rufang Peng and Hongbo Li and Bo Jin and Shijin Chu and Xinping Long", title = "Theoretical investigation of an energetic fullerene derivative", journal = j-J-COMPUT-CHEM, volume = "31", number = "12", pages = "2233--2237", month = sep, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21489", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 May 2010", } @Article{Wu:2010:TSC, author = "Xian-Hui Wu and Guo-Lin Zou and Jun-Min Quan and Yun-Dong Wu", title = "A theoretical study on the catalytic mechanism of {Mus} musculus adenosine deaminase", journal = j-J-COMPUT-CHEM, volume = "31", number = "12", pages = "2238--2247", month = sep, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21513", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2010", } @Article{Wu:2010:MND, author = "Yong Wu and Lu Jin and Ying Xue and Ik-Mo Lee and Chan Kyung Kim", title = "Mechanisms of norbornadiene dimerization to {Binor-S} using cationic {Co$^I$}, {Rh$^I$}, and {Ir$^I$} catalysts", journal = j-J-COMPUT-CHEM, volume = "31", number = "12", pages = "2248--2257", month = sep, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21514", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Feb 2010", } @Article{Lai:2010:CSC, author = "Chin-Hung Lai and Pi-Tai Chou", title = "A computational study on the capability of borane-cyclic boryl anion adducts to act as hydrogen atom donors", journal = j-J-COMPUT-CHEM, volume = "31", number = "12", pages = "2258--2262", month = sep, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21515", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Mar 2010", } @Article{Jia:2010:CSM, author = "Xiu-Juan Jia and You-Jun Liu and Jing-Yu Sun and Hao Sun and Fang Wang and Zhong-Min Su and Xiu-Mei Pan and Rong-Shun Wang", title = "Computational studies on the mechanism and kinetics of {Cl} reaction with {C$_2$H$_5$I}", journal = j-J-COMPUT-CHEM, volume = "31", number = "12", pages = "2263--2272", month = sep, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21516", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 May 2010", } @Article{Bezugly:2010:ELIb, author = "Viktor Bezugly and Pawel Wielgus and Miroslav Kohout and Frank R. Wagner", title = "Electron localizability indicators {ELI--D} and {ELIA} for highly correlated wavefunctions of homonuclear dimers. {II}. {N$_2$}, {O$_2$}, {F$_2$}, and {Ne$_2$}", journal = j-J-COMPUT-CHEM, volume = "31", number = "12", pages = "2273--2285", month = sep, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21519", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Mar 2010", } @Article{Fias:2010:MDI, author = "Stijn Fias and Sofie {Van Damme} and Patrick Bultinck", title = "Multidimensionality of delocalization indices and nucleus-independent chemical shifts in polycyclic aromatic hydrocarbons {II}: {Proof} of further nonlocality", journal = j-J-COMPUT-CHEM, volume = "31", number = "12", pages = "2286--2293", month = sep, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21520", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2010", } @Article{Oncak:2010:TSM, author = "Milan On{\v{c}}{\'a}k and Detlef Schr{\"o}der and Petr Slav{\'\i}{\v{c}}ek", title = "Theoretical study of the microhydration of mononuclear and dinuclear {uranium(VI)} species derived from solvolysis of uranyl nitrate in water", journal = j-J-COMPUT-CHEM, volume = "31", number = "12", pages = "2294--2306", month = sep, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21521", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Mar 2010", } @Article{Waldher:2010:FCF, author = "Benjamin Waldher and Jadwiga Kuta and Samuel Chen and Neil Henson and Aurora E. Clark", title = "{ForceFit}: a code to fit classical force fields to quantum mechanical potential energy surfaces", journal = j-J-COMPUT-CHEM, volume = "31", number = "12", pages = "2307--2316", month = sep, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21523", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Mar 2010", } @Article{Ishida:2010:BMH, author = "Hisashi Ishida", title = "Branch migration of {Holliday} junction in {RuvA} tetramer complex studied by umbrella sampling simulation using a path-search algorithm", journal = j-J-COMPUT-CHEM, volume = "31", number = "12", pages = "2317--2329", month = sep, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21525", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2010", } @Article{Zhu:2010:PEF, author = "Xiao Zhu and Alexander D. {Mackerell Jr.}", title = "Polarizable empirical force field for sulfur-containing compounds based on the classical {Drude} oscillator model", journal = j-J-COMPUT-CHEM, volume = "31", number = "12", pages = "2330--2341", month = sep, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21527", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2010", } @Article{Nagar:2010:MDI, author = "Shuchi Nagar and Achintya Saha", title = "Modeling of diarylalkyl-imidazole and diarylalkyl-triazole derivatives as potent aromatase inhibitors for treatment of hormone-dependent cancer", journal = j-J-COMPUT-CHEM, volume = "31", number = "12", pages = "2342--2353", month = sep, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21528", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Mar 2010", } @Article{Zare-shahabadi:2010:AAC, author = "Vali Zare-shahabadi and Fatemeh Abbasitabar", title = "Application of ant colony optimization in development of models for prediction of anti-{HIV-1} activity of {HEPT} derivatives", journal = j-J-COMPUT-CHEM, volume = "31", number = "12", pages = "2354--2362", month = sep, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21529", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2010", } @Article{Tao:2010:TAO, author = "Peng Tao and H. Bernhard Schlegel", title = "A toolkit to assist {ONIOM} calculations", journal = j-J-COMPUT-CHEM, volume = "31", number = "12", pages = "2363--2369", month = sep, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21524", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:27 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Mar 2010", } @Article{Salehzadeh:2010:TSS, author = "Sadegh Salehzadeh and Mehdi Bayat", title = "Theoretical studies on the structure and protonation of {Cu(II)} complexes of a series of tripodal aliphatic tetraamines: {Good} correlations with the experimental data", journal = j-J-COMPUT-CHEM, volume = "31", number = "13", pages = "2371--2380", month = oct, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21530", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Mar 2010", } @Article{Umeda:2010:PFM, author = "Hiroaki Umeda and Yuichi Inadomi and Toshio Watanabe and Toru Yagi and Takayoshi Ishimoto and Tsutomu Ikegami and Hiroto Tadano and Tetsuya Sakurai and Umpei Nagashima", title = "Parallel {Fock} matrix construction with distributed shared memory model for the {FMO--MO} method", journal = j-J-COMPUT-CHEM, volume = "31", number = "13", pages = "2381--2388", month = oct, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21531", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2010", } @Article{Casanova:2010:SME, author = "David Casanova and Pere Alemany and Santiago Alvarez", title = "Symmetry measures of the electron density", journal = j-J-COMPUT-CHEM, volume = "31", number = "13", pages = "2389--2404", month = oct, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21532", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Apr 2010", } @Article{Rahalkar:2010:MTA, author = "Anuja P. Rahalkar and Michio Katouda and Shridhar R. Gadre and Shigeru Nagase", title = "Molecular tailoring approach in conjunction with {MP2} and {Ri-MP2} codes: a comparison with fragment molecular orbital method", journal = j-J-COMPUT-CHEM, volume = "31", number = "13", pages = "2405--2418", month = oct, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21533", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2010", } @Article{Lin:2010:UOS, author = "Zhixiong Lin and Haiyan Liu and Wilfred F. van Gunsteren", title = "Using one-step perturbation to predict the effect of changing force-field parameters on the simulated folding equilibrium of a $ \beta $-peptide in solution", journal = j-J-COMPUT-CHEM, volume = "31", number = "13", pages = "2419--2427", month = oct, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21534", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2010", } @Article{Scott:2010:SLD, author = "Gregory Scott and Martin Gruebele", title = "Solving the low dimensional {Smoluchowski} equation with a singular value basis set", journal = j-J-COMPUT-CHEM, volume = "31", number = "13", pages = "2428--2433", month = oct, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21535", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2010", } @Article{Grauffel:2010:FFP, author = "C{\'e}dric Grauffel and Roland H. Stote and Annick Dejaegere", title = "Force field parameters for the simulation of modified histone tails", journal = j-J-COMPUT-CHEM, volume = "31", number = "13", pages = "2434--2451", month = oct, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21536", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2010", } @Article{Carbo-Dorca:2010:CQSb, author = "R. Carb{\'o}-Dorca and E. Besal{\'u}", title = "Communications on quantum similarity (2): a geometric discussion on holographic electron density theorem and confined quantum similarity measures", journal = j-J-COMPUT-CHEM, volume = "31", number = "13", pages = "2452--2462", month = oct, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21537", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Apr 2010", } @Article{Venkatesan:2010:MDS, author = "Santhosh Kannan Venkatesan and Anil Kumar Shukla and Vikash Kumar Dubey", title = "Molecular docking studies of selected tricyclic and quinone derivatives on trypanothione reductase of {Leishmania} infantum", journal = j-J-COMPUT-CHEM, volume = "31", number = "13", pages = "2463--2475", month = oct, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21538", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Mar 2010", } @Article{Kalita:2010:ACO, author = "Bulumoni Kalita and Ramesh C. Deka", title = "Adsorption of {CO} on oxygen preadsorbed neutral and charged gas phase {Pd$_4$} clusters: a density functional study", journal = j-J-COMPUT-CHEM, volume = "31", number = "13", pages = "2476--2482", month = oct, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21541", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Apr 2010", } @Article{Yang:2010:TSF, author = "Kiyull Yang and Young Hee Park and Soo Gyeong Cho and Hai Whang Lee and Chan Kyung Kim and Hyun-Joo Koo", title = "Theoretical studies on the formation mechanism and explosive performance of nitro-substituted 1,3,5-triazines", journal = j-J-COMPUT-CHEM, volume = "31", number = "13", pages = "2483--2492", month = oct, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21542", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Apr 2010", } @Article{Gonzalez-Navarrete:2010:DFT, author = "P. Gonz{\'a}lez-Navarrete and L. Gracia and M. Calatayud and J. Andr{\'e}S", title = "Density functional theory study of the oxidation of methanol to formaldehyde on a hydrated vanadia cluster", journal = j-J-COMPUT-CHEM, volume = "31", number = "13", pages = "2493--2501", month = oct, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21543", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2010", } @Article{Jiang:2010:INA, author = "Xuewei Jiang and Changjun Chen and Yi Xiao", title = "Improvements of network approach for analysis of the folding free-energy surface of peptides and proteins", journal = j-J-COMPUT-CHEM, volume = "31", number = "13", pages = "2502--2509", month = oct, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21544", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 May 2010", } @Article{Aguilar-Mogas:2010:IAB, author = "Antoni Aguilar-Mogas and Xavier Gim{\'e}nez and Josep Maria Bofill", title = "Implementation of an algorithm based on the {Runge--Kutta--Fehlberg} technique and the potential energy as a reaction coordinate to locate intrinsic reaction paths", journal = j-J-COMPUT-CHEM, volume = "31", number = "13", pages = "2510--2525", month = oct, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21539", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 May 2010", } @Article{Quapp:2010:CNE, author = "Wolfgang Quapp and Josep Maria Bofill", title = "A comment to the nudged elastic band method", journal = j-J-COMPUT-CHEM, volume = "31", number = "13", pages = "2526--2531", month = oct, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21540", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Apr 2010", } @Article{Liu:2010:RIC, author = "Haiying Liu and Xiaohua Chen and Yuxiang Bu", title = "Redox-induced configuration conversion for thioacetamide dimer can function as a molecular switch", journal = j-J-COMPUT-CHEM, volume = "31", number = "14", pages = "2533--2539", day = "15", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21512", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Mar 2010", } @Article{Feng:2010:SDP, author = "Jianwen A. Feng and Garland R. Marshall", title = "{SKATE}: a docking program that decouples systematic sampling from scoring", journal = j-J-COMPUT-CHEM, volume = "31", number = "14", pages = "2540--2554", day = "15", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21545", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2010", } @Article{Berski:2010:IQC, author = "Slawomir Berski and Zdzislaw Latajka and Agnieszka J. Gordon", title = "Ab initio and {Quantum Chemical Topology} studies on the isomerization of {HONO} to {HNO$_2$}. {Effect} of the basis set in {QCT}", journal = j-J-COMPUT-CHEM, volume = "31", number = "14", pages = "2555--2567", day = "15", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21547", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 May 2010", } @Article{Gotz:2010:MEE, author = "Kathrin G{\"o}tz and Florian Meier and Carlo Gatti and Asbj{\"o}rn M. Burow and Marek Sierka and Joachim Sauer and Martin Kaupp", title = "Modeling environmental effects on charge density distributions in polar organometallics: {Validation} of embedded cluster models for the methyl lithium crystal", journal = j-J-COMPUT-CHEM, volume = "31", number = "14", pages = "2568--2576", day = "15", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21548", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2010", } @Article{Qian:2010:CCP, author = "Jianguo Qian and Fuji Zhang", title = "Counting the cyclocized polyphenacenes", journal = j-J-COMPUT-CHEM, volume = "31", number = "14", pages = "2577--2584", day = "15", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21549", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 May 2010", } @Article{Liu:2010:APE, author = "Cun-Xi Liu and Hai-Xia Wang and Ze-Rong Li and Chong-Wen Zhou and Han-Bing Rao and Xiang-Yuan Li", title = "Accurate prediction of enthalpies of formation for a large set of organic compounds", journal = j-J-COMPUT-CHEM, volume = "31", number = "14", pages = "2585--2592", day = "15", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21550", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2010", } @Article{Larsson:2010:HPP, author = "Per Larsson and Erik Lindahl", title = "A high-performance parallel-generalized {Born} implementation enabled by tabulated interaction rescaling", journal = j-J-COMPUT-CHEM, volume = "31", number = "14", pages = "2593--2600", day = "15", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21552", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2010", } @Article{Abolfath:2010:DBR, author = "Ramin M. Abolfath and Thomas Brabec", title = "{DNA}-backbone radio resistivity induced by spin blockade effect", journal = j-J-COMPUT-CHEM, volume = "31", number = "14", pages = "2601--2606", day = "15", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21554", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 May 2010", } @Article{Gogtas:2010:TDQ, author = "Fahrettin Gogtas and Rukiye Tutuk and Mustafa Kurban", title = "Time-dependent quantum study of {H($^2$S) $+$ FO($^2 \Pi $ ) $ \rightarrow $ OH($^2 \Pi $ ) $+$ F($^2$P)} reaction on the {1$^3$A'} and {1$^3$A''} states", journal = j-J-COMPUT-CHEM, volume = "31", number = "14", pages = "2607--2611", day = "15", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21555", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 May 2010", } @Article{Borghini:2010:CRP, author = "Alice Borghini and Paolo Crotti and Daniele Pietra and Lucilla Favero and Anna Maria Bianucci", title = "Chemical reactivity predictions: {Use} of data mining techniques for analyzing regioselective azidolysis of epoxides", journal = j-J-COMPUT-CHEM, volume = "31", number = "14", pages = "2612--2619", day = "15", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21556", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 May 2010", } @Article{VonAppen:2010:DFS, author = "J{\"o}rg {Von Appen} and Bernhard Eck and Richard Dronskowski", title = "A density-functional study of the phase diagram of cementite-type {(Fe,Mn)$_3$C} at absolute zero temperature", journal = j-J-COMPUT-CHEM, volume = "31", number = "14", pages = "2620--2627", day = "15", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21557", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 May 2010", } @Article{Koyano:2010:OSS, author = "Yoshiyuki Koyano and Norio Takenaka and Yukinori Nakagawa and Masataka Nagaoka", title = "An optimum strategy for solution chemistry using semiempirical molecular orbital method. {II}. {Primary} importance of reproducing electrostatic interaction in the {QM\slash MM} framework", journal = j-J-COMPUT-CHEM, volume = "31", number = "14", pages = "2628--2641", day = "15", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21558", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 May 2010", } @Article{Vohringer-Martinez:2010:RWP, author = "Esteban V{\"o}hringer-Martinez and Alejandro Toro-Labb{\'e}", title = "The role of water in the proton transfer reaction mechanism in tryptophan", journal = j-J-COMPUT-CHEM, volume = "31", number = "14", pages = "2642--2649", day = "15", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21559", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 May 2010", } @Article{Tang:2010:ESN, author = "Shu-Wei Tang and Jing-Dong Feng and Yong-Qing Qiu and Hao Sun and Feng-Di Wang and Ying-Fei Chang and Rong-Shun Wang", title = "Electronic structures and nonlinear optical properties of highly deformed halofullerenes {C$_{3v}$} {C$_{60}$F$_{18}$} and {D$_{3d}$} {C$_{60}$Cl$_{30}$}", journal = j-J-COMPUT-CHEM, volume = "31", number = "14", pages = "2650--2657", day = "15", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21560", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 May 2010", } @Article{Mezei:2010:SSF, author = "Mihaly Mezei", title = "{Simulaid}: a simulation facilitator and analysis program", journal = j-J-COMPUT-CHEM, volume = "31", number = "14", pages = "2658--2668", day = "15", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21551", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 May 2010", } @Article{Bertran:2010:IDN, author = "Oscar Bertran and S. B. Trickey and Juan Torras", title = "Incorporation of {deMon2k} as a new parallel quantum mechanical code for the {PUPIL} system", journal = j-J-COMPUT-CHEM, volume = "31", number = "14", pages = "2669--2676", day = "15", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21553", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 May 2010", } @Article{Illingworth:2010:CBS, author = "Christopher J. R. Illingworth and Paul D. Scott and Kevin E. B. Parkes and Christopher R. Snell and Matthew P. Campbell and Christopher A. Reynolds", title = "Connectivity and binding-site recognition: {Applications} relevant to drug design", journal = j-J-COMPUT-CHEM, volume = "31", number = "15", pages = "2677--2688", day = "30", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21561", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 May 2010", } @Article{Chintapalli:2010:CLF, author = "Sree V. Chintapalli and Boon K. Yew and Christopher J. R. Illingworth and Graham J. G. Upton and Philip J. Reeves and Kevin E. B. Parkes and Christopher R. Snell and Christopher A. Reynolds", title = "Closed loop folding units from structural alignments: {Experimental} foldons revisited", journal = j-J-COMPUT-CHEM, volume = "31", number = "15", pages = "2689--2701", day = "30", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21562", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 May 2010", } @Article{Elking:2010:AFG, author = "Dennis M. Elking and Lalith Perera and Robert Duke and Thomas Darden and Lee G. Pedersen", title = "Atomic forces for geometry-dependent point multipole and {Gaussian} multipole models", journal = j-J-COMPUT-CHEM, volume = "31", number = "15", pages = "2702--2713", day = "30", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21563", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 May 2010", } @Article{Murata:2010:SSD, author = "Katsumi Murata and Naoya Nagata and Isao Nakanishi and Kazuo Kitaura", title = "{SDOVS}: a solvent dipole ordering-based method for virtual screening", journal = j-J-COMPUT-CHEM, volume = "31", number = "15", pages = "2714--2722", day = "30", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21565", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2010", } @Article{Valiente:2010:NPA, author = "Pedro A. Valiente and Alejandro Gil L. and Paulo R. Batista and Ernesto R. Caffarena and Tirso Pons and Pedro G. Pascutti", title = "New parameterization approaches of the {LIE} method to improve free energy calculations of {PlmII}-inhibitors complexes", journal = j-J-COMPUT-CHEM, volume = "31", number = "15", pages = "2723--2734", day = "30", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21566", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 May 2010", } @Article{Mandado:2010:SMA, author = "Marcos Mandado and M. Nat{\'a}lia D. S. Cordeiro", title = "On the stability of metal--aminoacid complexes in water based on water--ligand exchange reactions and electronic properties: {Detailed} study on iron--glycine hexacoordinated complexes", journal = j-J-COMPUT-CHEM, volume = "31", number = "15", pages = "2735--2745", day = "30", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21567", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 May 2010", } @Article{Sano:2010:MDC, author = "Eri Sano and Weihua Li and Hitomi Yuki and Xinli Liu and Tomomi Furihata and Kaoru Kobayashi and Kan Chiba and Saburo Neya and Tyuji Hoshino", title = "Mechanism of the decrease in catalytic activity of human cytochrome {P450 2C9} polymorphic variants investigated by computational analysis", journal = j-J-COMPUT-CHEM, volume = "31", number = "15", pages = "2746--2758", day = "30", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21568", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2010", } @Article{Lee:2010:AUS, author = "Tzong-Yi Lee and Justin Bo-Kai Hsu and Feng-Mao Lin and Wen-Chi Chang and Po-Chiang Hsu and Hsien-Da Huang", title = "{$N$-Ace}: {Using} solvent accessibility and physicochemical properties to identify protein {$N$}-acetylation sites", journal = j-J-COMPUT-CHEM, volume = "31", number = "15", pages = "2759--2771", day = "30", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21569", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2010", } @Article{Zhang:2010:III, author = "Hao Zhang and Yun-Hong Zhang", title = "Ab initio investigation on the ion-associated species and process in {Mg(NO$_3$ )$_2$} solution", journal = j-J-COMPUT-CHEM, volume = "31", number = "15", pages = "2772--2782", day = "30", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21570", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 May 2010", } @Article{Du:2010:SBQ, author = "Juan Du and Lili Xi and Beilei Lei and Jing Lu and Jiazhong Li and Huanxiang Liu and Xiaojun Yao", title = "Structure-based quantitative structure-activity relationship studies of checkpoint kinase 1 inhibitors", journal = j-J-COMPUT-CHEM, volume = "31", number = "15", pages = "2783--2793", day = "30", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21571", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2010", } @Article{Zhang:2010:TSRb, author = "Hui Zhang and Gui-Ling Zhang and Jing-Yao Liu and Miao Sun and Bo Liu and Ze-Sheng Li", title = "Theoretical studies on the reactions {CH$_3$SCH$_3$} with {OH}, {CF$_3$}, and {CH$_3$} radicals", journal = j-J-COMPUT-CHEM, volume = "31", number = "15", pages = "2794--2803", day = "30", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21572", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 May 2010", } @Article{Lu:2010:FPS, author = "Qi Liang Lu and Li Li Chen and Jian Guo Wan and Guang Hou Wang", title = "First principles studies on the interaction of {O$_2$} with {X@Al$_{12}$ (X = Al$^-$, P$^+$, C, Si)} clusters", journal = j-J-COMPUT-CHEM, volume = "31", number = "15", pages = "2804--2809", day = "30", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21573", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 May 2010", } @Article{Hahnke:2010:PAS, author = "Volker H{\"a}hnke and Matthias Rupp and Mireille Krier and Friedrich Rippmann and Gisbert Schneider", title = "Pharmacophore alignment search tool: {Influence} of canonical atom labeling on similarity searching", journal = j-J-COMPUT-CHEM, volume = "31", number = "15", pages = "2810--2826", day = "30", month = nov, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21574", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:28 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Jun 2010", } @Article{Wu:2010:CCN, author = "Emilia L. Wu", title = "{Coriolis} coupling and nonadiabaticity in chemical reaction dynamics", journal = j-J-COMPUT-CHEM, volume = "31", number = "16", pages = "2827--2835", month = dec, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21577", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Jun 2010", } @Article{Garbounis:2010:SEB, author = "Dimitrios N. Garbounis and Athanassios C. Tsipis and Constantinos A. Tsipis", title = "Structural, electronic, bonding, magnetic, and optical properties of bimetallic {[Ru$_n$Au$_m$ ]}$^{0 / +}$ ($ n + m \leq 3 $ ) clusters", journal = j-J-COMPUT-CHEM, volume = "31", number = "16", pages = "2836--2852", month = dec, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21575", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 May 2010", } @Article{Wei:2010:TDD, author = "Ning-Ning Wei and Ce Hao and Zhilong Xiu and Jingwen Chen and Jieshan Qiu", title = "Time-dependent density functional theory study on excited-state dihydrogen bonding {OH\dottedbond{}HGe} of the dihydrogen-bonded phenol-triethylgermanium complex", journal = j-J-COMPUT-CHEM, volume = "31", number = "16", pages = "2853--2858", month = dec, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21579", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 May 2010", } @Article{Rui:2010:POP, author = "Huan Rui and Wonpil Im", title = "Protegrin-1 orientation and physicochemical properties in membrane bilayers studied by potential of mean force calculations", journal = j-J-COMPUT-CHEM, volume = "31", number = "16", pages = "2859--2867", month = dec, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21580", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Jun 2010", } @Article{Knapp:2010:VPR, author = "Bernhard Knapp and Nadja Lederer and Ulrich Omasits and Wolfgang Schreiner", title = "{vmdICE}: a plug-in for rapid evaluation of molecular dynamics simulations using {VMD}", journal = j-J-COMPUT-CHEM, volume = "31", number = "16", pages = "2868--2873", month = dec, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21581", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 May 2010", } @Article{Mohan:2010:CAN, author = "Neetha Mohan and Kunduchi P. Vijayalakshmi and Nobuaki Koga and Cherumuttathu H. Suresh", title = "Comparison of aromatic {NH\dottedbond{}$ \pi $}, {OH\dottedbond{}$ \pi $}, and {CH\dottedbond{}$ \pi $} interactions of alanine using {MP2}, {CCSD}, and {DFT} methods", journal = j-J-COMPUT-CHEM, volume = "31", number = "16", pages = "2874--2882", month = dec, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21582", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 May 2010", } @Article{Zhao:2010:SSP, author = "Erjun Zhao and Jinping Wang and Zhijian Wu", title = "Structural stability and phase transition in {OsC} and {RuC}", journal = j-J-COMPUT-CHEM, volume = "31", number = "16", pages = "2883--2888", month = dec, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21583", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 May 2010", } @Article{Weiss:2010:GHO, author = "Stewart N. Weiss and Lulu Huang and Lou Massa", title = "A generalized higher order kernel energy approximation method", journal = j-J-COMPUT-CHEM, volume = "31", number = "16", pages = "2889--2899", month = dec, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21584", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jun 2010", } @Article{Hahn:2010:IRE, author = "Seungsoo Hahn and Orr Ashenberg and Gevorg Grigoryan and Amy E. Keating", title = "Identifying and reducing error in cluster-expansion approximations of protein energies", journal = j-J-COMPUT-CHEM, volume = "31", number = "16", pages = "2900--2914", month = dec, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21585", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jul 2010", } @Article{Kang:2010:ADF, author = "Young Kee Kang and Byung Jin Byun", title = "Assessment of density functionals with long-range and\slash or empirical dispersion corrections for conformational energy calculations of peptides", journal = j-J-COMPUT-CHEM, volume = "31", number = "16", pages = "2915--2923", month = dec, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21587", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jun 2010", } @Article{Aono:2010:PTP, author = "Shinji Aono and Shigeki Kato", title = "Proton transfer in phenol--amine complexes: {Phenol} electronic effects on free energy profile in solution", journal = j-J-COMPUT-CHEM, volume = "31", number = "16", pages = "2924--2931", month = dec, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21588", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jul 2010", } @Article{Sattelle:2010:LMW, author = "Benedict M. Sattelle and Andrew Almond", title = "Less is more when simulating unsulfated glycosaminoglycan {3D-structure}: {Comparison} of {GLYCAM06\slash TIP3P}, {PM3-CARB1\slash TIP3P}, and {SCC-DFTB-D\slash TIP3P} predictions with experiment", journal = j-J-COMPUT-CHEM, volume = "31", number = "16", pages = "2932--2947", month = dec, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21589", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jun 2010", } @Article{Sen:2010:WMN, author = "Anik Sen and Bishwajit Ganguly", title = "What is the minimum number of water molecules required to dissolve a potassium chloride molecule?", journal = j-J-COMPUT-CHEM, volume = "31", number = "16", pages = "2948--2954", month = dec, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21590", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jun 2010", } @Article{Sushko:2010:QMM, author = "Maria L. Sushko and Peter V. Sushko and Igor V. Abarenkov and Alexander L. Shluger", title = "{QM\slash MM} method for metal--organic interfaces", journal = j-J-COMPUT-CHEM, volume = "31", number = "16", pages = "2955--2966", month = dec, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21591", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jul 2010", } @Article{Steffen:2010:TGU, author = "Claudia Steffen and Klaus Thomas and Uwe Huniar and Arnim Hellweg and Oliver Rubner and Alexander Schroer", title = "{TmoleX} --- a graphical user interface for {TURBOMOLE}", journal = j-J-COMPUT-CHEM, volume = "31", number = "16", pages = "2967--2970", month = dec, year = "2010", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21576", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 May 2010", } @Article{Mahanta:2011:ISP, author = "Subrata Mahanta and Bijan Kumar Paul and Rupashree Balia Singh and Nikhil Guchhait", title = "Inequivalence of substitution pairs in hydroxynaphthaldehyde: a theoretical measurement by intramolecular hydrogen bond strength, aromaticity, and excited-state intramolecular proton transfer reaction", journal = j-J-COMPUT-CHEM, volume = "32", number = "1", pages = "1--14", day = "15", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21592", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2010", } @Article{Hao:2011:ACV, author = "Qiang Hao and Andrew C. Simmonett and Yukio Yamaguchi and De-Cai Fang and Henry F. {Schaefer III}", title = "From acetylene complexes to vinylidene structures: {The GeC$_2$H$_2$} system", journal = j-J-COMPUT-CHEM, volume = "32", number = "1", pages = "15--22", day = "15", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21593", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2010", } @Article{Sharabi:2011:OEF, author = "Oz Sharabi and Chen Yanover and Ayelet Dekel and Julia M. Shifman", title = "Optimizing energy functions for protein--protein interface design", journal = j-J-COMPUT-CHEM, volume = "32", number = "1", pages = "23--32", day = "15", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21594", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2010", } @Article{Zhao:2011:HMM, author = "Yongbing Zhao and Jingfa Xiao", title = "Homology modeling and molecular dynamics simulation studies of human type 1 3$ \beta $-hydroxysteroid dehydrogenase: {Toward} the understanding of cofactor specificity", journal = j-J-COMPUT-CHEM, volume = "32", number = "1", pages = "33--42", day = "15", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21595", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2010", } @Article{Baker:2011:ISU, author = "Jon Baker and Krzysztof Wolinski", title = "Isomerization of stilbene using enforced geometry optimization", journal = j-J-COMPUT-CHEM, volume = "32", number = "1", pages = "43--53", day = "15", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21597", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2010", } @Article{Bylaska:2011:PIP, author = "Eric J. Bylaska and Kiril Tsemekhman and Scott B. Baden and John H. Weare and Hannes Jonsson", title = "Parallel implementation of $ \gamma $-point pseudopotential plane-wave {DFT} with exact exchange", journal = j-J-COMPUT-CHEM, volume = "32", number = "1", pages = "54--69", day = "15", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21598", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2010", } @Article{Chiu:2011:DPI, author = "Shih-Hau Chiu and Chien-Chi Chen and Gwo-Fang Yuan and Thy-Hou Lin", title = "Deriving the phylogenetic information from some physicochemical properties of protein sequences computed", journal = j-J-COMPUT-CHEM, volume = "32", number = "1", pages = "70--80", day = "15", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21599", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2010", } @Article{Bordogna:2011:PAP, author = "Annalisa Bordogna and Alessandro Pandini and Laura Bonati", title = "Predicting the accuracy of protein--ligand docking on homology models", journal = j-J-COMPUT-CHEM, volume = "32", number = "1", pages = "81--98", day = "15", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21601", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2010", } @Article{Tokmachev:2011:HBN, author = "A. M. Tokmachev and R. Dronskowski", title = "Hydrogen-bond networks in finite ice nanotubes", journal = j-J-COMPUT-CHEM, volume = "32", number = "1", pages = "99--105", day = "15", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21603", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2010", } @Article{Launay:2011:LDS, author = "Guillaume Launay and Thomas Simonson", title = "A large decoy set of protein--protein complexes produced by flexible docking", journal = j-J-COMPUT-CHEM, volume = "32", number = "1", pages = "106--120", day = "15", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21604", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2010", } @Article{Alaghemandi:2011:CBT, author = "Mohammad Alaghemandi and Joachim Schulte and Fr{\'e}d{\'e}ric Leroy and Florian M{\"u}ller-Plathe and Michael C. B{\"o}hm", title = "Correlation between thermal conductivity and bond length alternation in carbon nanotubes: a combined reverse nonequilibrium molecular dynamics --- crystal orbital analysis", journal = j-J-COMPUT-CHEM, volume = "32", number = "1", pages = "121--133", day = "15", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21605", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2010", } @Article{Shyu:2011:AES, author = "Conrad Shyu and F. Marty Ytreberg", title = "Accurate estimation of solvation free energy using polynomial fitting techniques", journal = j-J-COMPUT-CHEM, volume = "32", number = "1", pages = "134--141", day = "15", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21609", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2010", } @Article{Meng:2011:CSL, author = "Qingyong Meng and Ming-Bao Huang", title = "A {CAS} study on {S}-loss and {O}-loss dissociation mechanisms of the {SO$_2^+$} ion in the {C}, {D}, and {E} states", journal = j-J-COMPUT-CHEM, volume = "32", number = "1", pages = "142--151", day = "15", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21611", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2010", } @Article{Zhang:2011:SSE, author = "Chaoyang Zhang", title = "Shape and size effects in $ \pi $--$ \pi $ interactions: {Face}-to-face dimers", journal = j-J-COMPUT-CHEM, volume = "32", number = "1", pages = "152--160", day = "15", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21612", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2010", } @Article{Kim:2011:DDB, author = "Jae In Kim and Sungsoo Na and Kilho Eom", title = "Domain decomposition-based structural condensation of large protein structures for understanding their conformational dynamics", journal = j-J-COMPUT-CHEM, volume = "32", number = "1", pages = "161--169", day = "15", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21613", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2010", } @Article{Zadeh:2011:NAD, author = "Joseph N. Zadeh and Conrad D. Steenberg and Justin S. Bois and Brian R. Wolfe and Marshall B. Pierce and Asif R. Khan and Robert M. Dirks and Niles A. Pierce", title = "{NUPACK}: {Analysis} and design of nucleic acid systems", journal = j-J-COMPUT-CHEM, volume = "32", number = "1", pages = "170--173", day = "15", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21596", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2010", } @Article{Allouche:2011:GGU, author = "Abdul-Rahman Allouche", title = "{Gabedit} --- a graphical user interface for computational chemistry softwares", journal = j-J-COMPUT-CHEM, volume = "32", number = "1", pages = "174--182", day = "15", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21600", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2010", } @Article{Kneller:2011:CFD, author = "Gerald R. Kneller", title = "Comment on {``Fast determination of the optimal rotational matrix for macromolecular superpositions'' [J. Comp. Chem. {\bf 31}, 1561 (2010)]}", journal = j-J-COMPUT-CHEM, volume = "32", number = "1", pages = "183--184", day = "15", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21607", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Liu:2010:FDO} and reply \cite{Liu:2011:RCR}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2010", } @Article{Liu:2011:RCR, author = "Pu Liu and Dimitris K. Agrafiotis and Douglas L. Theobald", title = "Rapid communication reply to comment on: {``Fast determination of the optimal rotational matrix for macromolecular superpositions''}", journal = j-J-COMPUT-CHEM, volume = "32", number = "1", pages = "185--186", day = "15", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21606", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:29 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Liu:2010:FDO,Kneller:2011:CFD}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2010", } @Article{Genheden:2011:CDI, author = "Samuel Genheden and Ulf Ryde", title = "A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "187--195", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21546", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 May 2010", } @Article{Perilla:2011:CET, author = "Juan R. Perilla and Oliver Beckstein and Elizabeth J. Denning and Thomas B. Woolf", title = "Computing ensembles of transitions from stable states: {Dynamic} importance sampling", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "196--209", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21564", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 May 2010", } @Article{Raymond:2011:FAM, author = "John W. Raymond and Daniel D. Holsworth and Mehran Jalaie", title = "The flexible alignment of molecular structures using simulated annealing with weighted {Lagrangian} multipliers", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "210--217", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21586", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jul 2010", } @Article{Yao:2011:BGB, author = "Wen-Zhi Yao and Da-Zhi Li and Si-Dian Li", title = "Bridging gold: {B-Au-B} three-center--two-electron bonds in electron-deficient {B$_2$Au$_n^{- / 0}$ ($ n = 1 $, $3$, $5$ )} and mixed analogues", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "218--225", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21602", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jul 2010", } @Article{Phillips:2011:MCO, author = "Kathy L. Phillips and Stanley I. Sandler and Pei C. Chiu", title = "A method to calculate the one-electron reduction potentials for nitroaromatic compounds based on gas-phase quantum mechanics", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "226--239", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21608", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jul 2010", } @Article{Courcot:2011:OMMa, author = "Blandine Courcot and Adam J. Bridgeman", title = "Optimization of a molecular mechanics force field for polyoxometalates based on a genetic algorithm", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "240--247", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21610", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jul 2010", } @Article{Bao:2011:NPE, author = "Peng Bao and Zhong-Heng Yu", title = "New procedure to evaluate aromaticity at the density functional theory, {Hartree--Fock}, and post-self-consistent field levels", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "248--259", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21614", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jul 2010", } @Article{Re:2011:GAY, author = "Suyong Re and Takashi Imai and Jaewoon Jung and Seiichiro Ten-No and Yuji Sugita", title = "Geometrically associative yet electronically dissociative character in the transition state of enzymatic reversible phosphorylation", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "260--270", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21615", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jul 2010", } @Article{Zou:2011:SSP, author = "Dongsheng Zou and Zhongshi He and Jingyuan He and Yuxian Xia", title = "Supersecondary structure prediction using {Chou}'s pseudo amino acid composition", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "271--278", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21616", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jul 2010", } @Article{Bartolomei:2011:LRI, author = "Massimiliano Bartolomei and Estela Carmona-Novillo and Marta I. Hern{\'a}ndez and Jos{\'e} Campos-Mart{\'\i}nez and Ram{\'o}n Hern{\'a}ndez-Lamoneda", title = "Long-range interaction for dimers of atmospheric interest: dispersion, induction and electrostatic contributions for {O$_2$O$_2$}, {N$_2$N$_2$} and {O$_2$N$_2$}", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "279--290", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21619", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jul 2010", } @Article{Otero-de-la-Roza:2011:FAA, author = "A. Otero-de-la-Roza and V{\'\i}ctor Lua{\~n}a", title = "A fast and accurate algorithm for {QTAIM} integration in solids", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "291--305", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21620", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jul 2010", } @Article{Tunega:2011:UBM, author = "Daniel Tunega and Ali Zaoui", title = "Understanding of bonding and mechanical characteristics of cementitious mineral tobermorite from first principles", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "306--314", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21622", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jul 2010", } @Article{Calzado:2011:HBS, author = "Carmen J. Calzado and A. Monari and S. Evangelisti", title = "{Heisenberg} behavior of some carbon-beryllium compounds: {How} well truncated-{CI} approaches work", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "315--324", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21623", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jul 2010", } @Article{Mahapatra:2011:SOS, author = "Uttam Sinha Mahapatra and Sudip Chattopadhyay and Rajat K. Chaudhuri", title = "Second-order state-specific multireference {M{\o}ller--Plesset} perturbation theory: {Application} to energy surfaces of diimide, ethylene, butadiene, and cyclobutadiene", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "325--337", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21624", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Aug 2010", } @Article{Chen:2011:EMB, author = "Shu-Ling Chen and Dong-Xia Zhao and Zhong-Zhi Yang", title = "An estimation method of binding free energy in terms of {ABEEM$ \sigma \pi $ \slash MM} and continuum electrostatics fused into {LIE} method", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "338--348", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21625", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jul 2010", } @Article{Lee:2011:CAB, author = "Chewook Lee and Sihyun Ham", title = "Characterizing amyloid-beta protein misfolding from molecular dynamics simulations with explicit water", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "349--355", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21628", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Aug 2010", } @Article{Bucinsky:2011:REH, author = "Luk{\'a}{\v{s}} Bu{\v{c}}insk{\'y} and Stanislav Biskupi{\v{c}} and Michal Il{\v{c}}in and Vladim{\'\i}r Luke{\v{s}} and Viliam Laurinc", title = "Relativistic effects in {HgHe} and {HgXe CCSD(T)} ground state potential curves. {Low}-density viscosity simulations of {Hg:Xe} mixture", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "356--367", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21629", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jul 2010", } @Article{Lonsdale:2011:CSW, author = "Richard Lonsdale and Jeremy N. Harvey and Frederick R. Manby and Adrian J. Mulholland", title = "Comment on {``A stationary-wave model of enzyme catalysis'' by Carlo Canepa}", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "368--369", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21618", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Canepa:2010:SWM} and reply \cite{Canepa:2011:RCS}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jul 2010", } @Article{Canepa:2011:RCS, author = "Carlo Canepa", title = "Reply to the comment on {``A stationary-wave model of enzyme catalysis''}", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "370--371", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21617", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Canepa:2010:SWM,Lonsdale:2011:CSW}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jul 2010", } @Article{Jimenez-Halla:2011:ETA, author = "J. Oscar C. Jim{\'e}nez-Halla and Eduard Matito and Llu{\'i}s Blancafort and Juvencio Robles and Miquel Sol{\`a}", title = "Erratum: {``Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts''}", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "372--373", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21672", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Jimenez-Halla:2009:TAT}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Nov 2010", } @Article{Anonymous:2011:TAT, author = "Anonymous", title = "Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts", journal = j-J-COMPUT-CHEM, volume = "32", number = "2", pages = "", day = "30", month = jan, year = "2011", CODEN = "JCCHDD", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Apr 2009", } @Article{Bauer:2011:MDS, author = "Brad A. Bauer and Joseph E. Davis and Michela Taufer and Sandeep Patel", title = "Molecular dynamics simulations of aqueous ions at the liquid--vapor interface accelerated using graphics processors", journal = j-J-COMPUT-CHEM, volume = "32", number = "3", pages = "375--385", month = feb, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21578", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Sep 2010", } @Article{Heyndrickx:2011:PSB, author = "Wouter Heyndrickx and Pedro Salvador and Patrick Bultinck and Miquel Sol{\`a} and Eduard Matito", title = "Performance of {3D}-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices", journal = j-J-COMPUT-CHEM, volume = "32", number = "3", pages = "386--395", month = feb, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21621", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Aug 2010", } @Article{Mamonov:2011:RSA, author = "Artem B. Mamonov and Xin Zhang and Daniel M. Zuckerman", title = "Rapid sampling of all-atom peptides using a library-based polymer-growth approach", journal = j-J-COMPUT-CHEM, volume = "32", number = "3", pages = "396--405", month = feb, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21626", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Aug 2010", } @Article{Miao:2011:DFT, author = "Yuan Miao and Xueye Wang and Xin Jin and Ling Yi and Cuihuan Ren", title = "Density functional theory study of a molecular allosteric switch for 2,2'-bipyridyl-3,3'-15-crown-5", journal = j-J-COMPUT-CHEM, volume = "32", number = "3", pages = "406--415", month = feb, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21627", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jul 2010", } @Article{Yang:2011:IIZ, author = "Bo Yang and Yanyan Zhu and Yan Wang and Guangju Chen", title = "Interaction identification of {Zif268} and {TATA$_{ZF}$} proteins with {GC-\slash AT-rich DNA} sequence: a theoretical study", journal = j-J-COMPUT-CHEM, volume = "32", number = "3", pages = "416--428", month = feb, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21630", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jul 2010", } @Article{Addicoat:2011:DFT, author = "Matthew A. Addicoat and Gregory F. Metha and Tak W. Kee", title = "Density functional theory investigation of {Cu(I)}- and {Cu(II)-curcumin} complexes", journal = j-J-COMPUT-CHEM, volume = "32", number = "3", pages = "429--438", month = feb, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21631", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Aug 2010", } @Article{Zadeh:2011:NAS, author = "Joseph N. Zadeh and Brian R. Wolfe and Niles A. Pierce", title = "Nucleic acid sequence design via efficient ensemble defect optimization", journal = j-J-COMPUT-CHEM, volume = "32", number = "3", pages = "439--452", month = feb, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21633", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2010", } @Article{Akin-Ojo:2011:QBN, author = "Omololu Akin-Ojo and Feng Wang", title = "The quest for the best nonpolarizable water model from the adaptive force matching method", journal = j-J-COMPUT-CHEM, volume = "32", number = "3", pages = "453--462", month = feb, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21634", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Aug 2010", } @Article{Abdula:2011:DND, author = "Ahmed Mutanabbi Abdula and Reema Abu Khalaf and Mohammad S. Mubarak and Mutasem O. Taha", title = "Discovery of new $ \beta $- {D}-galactosidase inhibitors via pharmacophore modeling and {QSAR} analysis followed by in silico screening", journal = j-J-COMPUT-CHEM, volume = "32", number = "3", pages = "463--482", month = feb, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21635", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Aug 2010", } @Article{Alakent:2011:ELB, author = "Burak Alakent and Sena Baskan and Pemra Doruker", title = "Effect of ligand binding on the intraminimum dynamics of proteins", journal = j-J-COMPUT-CHEM, volume = "32", number = "3", pages = "483--496", month = feb, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21636", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Aug 2010", } @Article{Jaramillo-Botero:2011:LSL, author = "Andres Jaramillo-Botero and Julius Su and An Qi and William A. {Goddard III}", title = "Large-scale, long-term nonadiabatic electron molecular dynamics for describing material properties and phenomena in extreme environments", journal = j-J-COMPUT-CHEM, volume = "32", number = "3", pages = "497--512", month = feb, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21637", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2010", } @Article{Click:2011:QRN, author = "Timothy H. Click and Aibing Liu and George A. Kaminski", title = "Quality of random number generators significantly affects results of {Monte Carlo} simulations for organic and biological systems", journal = j-J-COMPUT-CHEM, volume = "32", number = "3", pages = "513--524", month = feb, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21638", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Aug 2010", } @Article{Ganesan:2011:IIP, author = "Aravindhan Ganesan and Feng Wang and Chantal Falzon", title = "Intramolecular interactions of {L}-phenylalanine: {Valence} ionization spectra and orbital momentum distributions of its fragment molecules", journal = j-J-COMPUT-CHEM, volume = "32", number = "3", pages = "525--535", month = feb, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21639", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Aug 2010", } @Article{Latek:2011:CNN, author = "Dorota Latek and Andrzej Kolinski", title = "{CABS-NMR} --- de novo tool for rapid global fold determination from chemical shifts, residual dipolar couplings and sparse methyl-methyl {NOEs}", journal = j-J-COMPUT-CHEM, volume = "32", number = "3", pages = "536--544", month = feb, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21640", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", keywords = "Nuclear Overhauser Effect signals (NOEs)", onlinedate = "30 Aug 2010", } @Article{Zhao:2011:TDD, author = "Wenwei Zhao and Yihong Ding and Qiying Xia", title = "Time-dependent density functional theory study on the absorption spectrum of {Coumarin 102} and its hydrogen-bonded complexes", journal = j-J-COMPUT-CHEM, volume = "32", number = "3", pages = "545--553", month = feb, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21632", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:30 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Aug 2010", } @Article{Patra:2011:ANN, author = "Jagdish C. Patra and Boon H. Chua", title = "Artificial neural network-based drug design for diabetes mellitus using flavonoids", journal = j-J-COMPUT-CHEM, volume = "32", number = "4", pages = "555--567", month = mar, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21641", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Aug 2010", } @Article{Plewczynski:2011:VCD, author = "Dariusz Plewczynski and Micha{\l} {\L}a{\.z}niewski and Marcin {Von Grotthuss} and Leszek Rychlewski and Krzysztof Ginalski", title = "{VoteDock}: {Consensus} docking method for prediction of protein--ligand interactions", journal = j-J-COMPUT-CHEM, volume = "32", number = "4", pages = "568--581", month = mar, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21642", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2010", } @Article{Carbo-Dorca:2011:CQS, author = "Ramon Carb{\'o}-Dorca and Emili Besal{\'u} and Luz Dary Mercado", title = "Communications on quantum similarity, part 3: a geometric-quantum similarity molecular superposition algorithm", journal = j-J-COMPUT-CHEM, volume = "32", number = "4", pages = "582--599", month = mar, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21644", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2010", } @Article{Gruber:2011:SBL, author = "Christian C. Gruber and J{\"u}rgen Pleiss", title = "Systematic benchmarking of large molecular dynamics simulations employing {GROMACS} on massive multiprocessing facilities", journal = j-J-COMPUT-CHEM, volume = "32", number = "4", pages = "600--606", month = mar, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21645", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2010", } @Article{Curco:2011:SSA, author = "David Curc{\'o} and David Zanuy and Ruth Nussinov and Carlos Alem{\'a}n", title = "A simulation strategy for the atomistic modeling of flexible molecules covalently tethered to rigid surfaces: {Application} to peptides", journal = j-J-COMPUT-CHEM, volume = "32", number = "4", pages = "607--619", month = mar, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21647", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Aug 2010", } @Article{Tsipis:2011:SEM, author = "Athanassios C. Tsipis and Alexandros V. Stalikas", title = "Structural, electronic, and magnetoresponsive properties of triangular lanthanide clusters and their free-standing nitrides", journal = j-J-COMPUT-CHEM, volume = "32", number = "4", pages = "620--638", month = mar, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21648", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2010", } @Article{Mayeno:2011:REA, author = "Arthur N. Mayeno and Jonathan L. Robinson and Brad Reisfeld", title = "Rapid estimation of activation enthalpies for cytochrome-{P450}-mediated hydroxylations", journal = j-J-COMPUT-CHEM, volume = "32", number = "4", pages = "639--657", month = mar, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21649", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Oct 2010", } @Article{Tang:2011:TSE, author = "Shu-Wei Tang and Jing-Dong Feng and Yong-Qing Qiu and Hao Sun and Feng-Di Wang and Zhong-Min Su and Ying-Fei Chang and Rong-Shun Wang", title = "Thermochemical stabilities, electronic structures, and optical properties of {C$_{56}$X$_{10}$ (X = H, F, and Cl)} fullerene compounds", journal = j-J-COMPUT-CHEM, volume = "32", number = "4", pages = "658--667", month = mar, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21650", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Sep 2010", } @Article{Li:2011:TDS, author = "Guang-Yue Li and Guang-Jiu Zhao and Ke-Li Han and Guo-Zhong He", title = "A {TD-DFT} study on the cyanide-chemosensing mechanism of 8-formyl-7-hydroxycoumarin", journal = j-J-COMPUT-CHEM, volume = "32", number = "4", pages = "668--674", month = mar, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21651", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Sep 2010", } @Article{Li:2011:SAD, author = "Chun Li and Hong Ma and Yang Zhou and Xiaolei Wang and Xiaoqi Zheng", title = "Similarity analysis of {DNA} sequences based on the weighted pseudo-entropy", journal = j-J-COMPUT-CHEM, volume = "32", number = "4", pages = "675--680", month = mar, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21656", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Oct 2010", } @Article{Ruiz:2011:SEA, author = "Juan M. Ruiz and R. Joshua Mulder and C{\'e}lia Fonseca Guerra and F. Matthias Bickelhaupt", title = "Steric effects on alkyl cation affinities of maingroup-element hydrides", journal = j-J-COMPUT-CHEM, volume = "32", number = "4", pages = "681--688", month = mar, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21673", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Sep 2010", } @Article{Zoboki:2011:ELN, author = "T. Zoboki and I. Mayer", title = "Extremely localized nonorthogonal orbitals by the pairing theorem", journal = j-J-COMPUT-CHEM, volume = "32", number = "4", pages = "689--695", month = mar, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21654", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Oct 2010", } @Article{Rashid:2011:GKV, author = "Zahid Rashid and Joop H. van Lenthe", title = "Generation of {Kekul{\'e}} valence structures and the corresponding valence bond wave function", journal = j-J-COMPUT-CHEM, volume = "32", number = "4", pages = "696--708", month = mar, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21655", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Oct 2010", } @Article{Lin:2011:RPS, author = "Matthew S. Lin and Teresa Head-Gordon", title = "Reliable protein structure refinement using a physical energy function", journal = j-J-COMPUT-CHEM, volume = "32", number = "4", pages = "709--717", month = mar, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21664", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Oct 2010", } @Article{Kowal:2011:IMG, author = "Andrzej T. Kowal", title = "Ab initio molecular geometry and anharmonic vibrational spectra of thiourea and thiourea-$ d_4 $", journal = j-J-COMPUT-CHEM, volume = "32", number = "4", pages = "718--729", month = mar, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21665", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Oct 2010", } @Article{Lu:2011:CSS, author = "Shih-I Lu", title = "Computational study of static first hyperpolarizability of donor--acceptor substituted ({E})-benzaldehyde phenylhydrazone", journal = j-J-COMPUT-CHEM, volume = "32", number = "4", pages = "730--736", month = mar, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21667", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Oct 2010", } @Article{Ding:2011:TPG, author = "Zongling Ding and Jun Jiang and Huaizhong Xing and Haibo Shu and Ruibin Dong and Xiaoshuang Chen and Wei Lu", title = "Transport properties of graphene nanoribbon-based molecular devices", journal = j-J-COMPUT-CHEM, volume = "32", number = "4", pages = "737--741", month = mar, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21676", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Oct 2010", } @Article{Plewczynski:2011:CWT, author = "Dariusz Plewczynski and Micha{\l} {\L}a{\'z}niewski and Rafa{\l} Augustyniak and Krzysztof Ginalski", title = "Can we trust docking results? {Evaluation} of seven commonly used programs on {PDBbind} database", journal = j-J-COMPUT-CHEM, volume = "32", number = "4", pages = "742--755", month = mar, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21643", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2010", } @Article{Chen:2011:MSP, author = "Duan Chen and Zhan Chen and Changjun Chen and Weihua Geng and Guo-Wei Wei", title = "{MIBPB}: a software package for electrostatic analysis", journal = j-J-COMPUT-CHEM, volume = "32", number = "4", pages = "756--770", month = mar, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21646", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Sep 2010", } @Article{Shao:2011:TSS, author = "Chang-Bin Shao and Lin Jin and Yi-Hong Ding", title = "A theoretical survey on the structures, energetics, and isomerization pathways of the {B$_5$O} radical", journal = j-J-COMPUT-CHEM, volume = "32", number = "5", pages = "771--777", day = "15", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21652", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Oct 2010", } @Article{Hori:2011:FEP, author = "Kenji Hori and Toru Yamaguchi and Keita Uezu and Michinori Sumimoto", title = "A free-energy perturbation method based on {Monte Carlo} simulations using quantum mechanical calculations ({QM\slash MC\slash FEP} method): {Application} to highly solvent-dependent reactions", journal = j-J-COMPUT-CHEM, volume = "32", number = "5", pages = "778--786", day = "15", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21653", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Nov 2010", } @Article{Mitra:2011:UCP, author = "Pralay Mitra and Debnath Pal", title = "Using correlated parameters for improved ranking of protein--protein docking decoys", journal = j-J-COMPUT-CHEM, volume = "32", number = "5", pages = "787--796", day = "15", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21657", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Oct 2010", } @Article{Farrokhpour:2011:IPE, author = "Hossein Farrokhpour and Zainab Mombeini and Mansoor Namazian and Michelle L. Coote", title = "Intermolecular potential energy surface for {CS$_2$} dimer", journal = j-J-COMPUT-CHEM, volume = "32", number = "5", pages = "797--809", day = "15", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21658", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Oct 2010", } @Article{Hamacher:2011:EQI, author = "Kay Hamacher", title = "Efficient quantification of the importance of contacts for the dynamical stability of proteins", journal = j-J-COMPUT-CHEM, volume = "32", number = "5", pages = "810--815", day = "15", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21659", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2010", } @Article{Swetnam:2011:IWL, author = "Adam D. Swetnam and Michael P. Allen", title = "Improving the {Wang--Landau} algorithm for polymers and proteins", journal = j-J-COMPUT-CHEM, volume = "32", number = "5", pages = "816--821", day = "15", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21660", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Oct 2010", } @Article{Bushnell:2011:FBP, author = "Eric A. C. Bushnell and Edvin Erdtman and Jorge Llano and Leif A. Eriksson and James W. Gauld", title = "The first branching point in porphyrin biosynthesis: a systematic docking, molecular dynamics and quantum mechanical\slash molecular mechanical study of substrate binding and mechanism of uroporphyrinogen-{III} decarboxylase", journal = j-J-COMPUT-CHEM, volume = "32", number = "5", pages = "822--834", day = "15", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21661", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Oct 2010", } @Article{Weng:2011:NPM, author = "C. Weng and J. Kouvetakis and A. V. G. Chizmeshya", title = "A novel predictive model for formation enthalpies of {Si} and {Ge} hydrides with propane- and butane-like structures", journal = j-J-COMPUT-CHEM, volume = "32", number = "5", pages = "835--853", day = "15", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21662", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Oct 2010", } @Article{Rajamani:2011:OSM, author = "Ramkumar Rajamani and Yen-Lin Lin and Jiali Gao", title = "The opsin shift and mechanism of spectral tuning in rhodopsin", journal = j-J-COMPUT-CHEM, volume = "32", number = "5", pages = "854--865", day = "15", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21663", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Oct 2010", } @Article{Hou:2011:APM, author = "Tingjun Hou and Junmei Wang and Youyong Li and Wei Wang", title = "Assessing the performance of the molecular {mechanics\slash {Poisson} Boltzmann} surface area and molecular mechanics\slash generalized {Born} surface area methods. {II}. {The} accuracy of ranking poses generated from docking", journal = j-J-COMPUT-CHEM, volume = "32", number = "5", pages = "866--877", day = "15", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21666", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Oct 2010", } @Article{Lin:2011:ESF, author = "Bin Lin and B. Montgomery Pettitt", title = "Electrostatic solvation free energy of amino acid side chain analogs: {Implications} for the validity of electrostatic linear response in water", journal = j-J-COMPUT-CHEM, volume = "32", number = "5", pages = "878--885", day = "15", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21668", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Oct 2010", } @Article{Moin:2011:SDM, author = "Syed Tarique Moin and Thomas S. Hofer and Bernhard R. Randolf and Bernd M. Rode", title = "Structure and dynamics of methanol in water: a quantum mechanical charge field molecular dynamics study", journal = j-J-COMPUT-CHEM, volume = "32", number = "5", pages = "886--892", day = "15", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21670", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Oct 2010", } @Article{Mukherjee:2011:FEG, author = "Goutam Mukherjee and Niladri Patra and Poranjyoti Barua and B. Jayaram", title = "A fast empirical {GAFF} compatible partial atomic charge assignment scheme for modeling interactions of small molecules with biomolecular targets", journal = j-J-COMPUT-CHEM, volume = "32", number = "5", pages = "893--907", day = "15", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21671", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Oct 2010", } @Article{Reis:2011:EVL, author = "H. Reis and O. Loboda and A. Avramopoulos and M. G. Papadopoulos and B. Kirtman and J. M. Luis and R. Zale{\'s}ny", title = "Electronic and vibrational linear and nonlinear polarizabilities of {Li@C$_{60}$} and {[Li@C$_{60}$ ]}$^+$", journal = j-J-COMPUT-CHEM, volume = "32", number = "5", pages = "908--914", day = "15", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21674", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Oct 2010", } @Article{Villalba:2011:CEM, author = "J. M. Villalba and A. J. Barbero and R. Diaz-Sierra and E. Arribas and M. J. Garcia-Meseguer and F. Garcia-Sevilla and M. Garcia-Moreno and J. A. {Vidal De Labra} and R. Varon", title = "Computerized evaluation of mean residence times in multicompartmental linear system and pharmacokinetics", journal = j-J-COMPUT-CHEM, volume = "32", number = "5", pages = "915--931", day = "15", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21677", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Oct 2010", } @Article{Okamoto:2011:MIA, author = "Takuya Okamoto and Kenta Yamada and Yoshiyuki Koyano and Toshio Asada and Nobuaki Koga and Masataka Nagaoka", title = "A minimal implementation of the {AMBER--GAUSSIAN} interface for ab initio {QM\slash MM-MD} simulation", journal = j-J-COMPUT-CHEM, volume = "32", number = "5", pages = "932--942", day = "15", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21678", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See comment \cite{Roberts:2012:SNU}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Oct 2010", } @Article{Wang:2011:LHE, author = "Gui-Xiang Wang and Xue-Dong Gong and Yan Liu and Hong-Chen Du and Xiao-Juan Xu and He-Ming Xiao", title = "Looking for high energy density compounds applicable for propellant among the derivatives of {DPO} with {N$_3$}, {ONO$_2$}, and {NNO$_2$} groups", journal = j-J-COMPUT-CHEM, volume = "32", number = "5", pages = "943--952", day = "15", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21679", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Oct 2010", } @Article{Li:2011:REBa, author = "Yang Li and Xiao-Nan Jiang and Chang-Sheng Wang", title = "Rapid evaluation of the binding energies in hydrogen-bonded amide--thymine and amide--uracil dimers in gas phase", journal = j-J-COMPUT-CHEM, volume = "32", number = "5", pages = "953--966", day = "15", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21680", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Oct 2010", } @Article{Shi:2011:MEH, author = "Yue Shi and Chuanjie Wu and Jay W. Ponder and Pengyu Ren", title = "Multipole electrostatics in hydration free energy calculations", journal = j-J-COMPUT-CHEM, volume = "32", number = "5", pages = "967--977", day = "15", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21681", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Oct 2010", } @Article{Uhe:2011:AAC, author = "Andreas Uhe and Sebastian Kozuch and Sason Shaik", title = "Automatic analysis of computed catalytic cycles", journal = j-J-COMPUT-CHEM, volume = "32", number = "5", pages = "978--985", day = "15", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21669", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:31 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Nov 2010", } @Article{Luo:2011:TSK, author = "Jie Luo and Xiujuan Jia and Yang Gao and Guicai Song and Yanbo Yu and Rongshun Wang and Xiumei Pan", title = "Theoretical study on the kinetics of {OH} radical reactions with {CH$_3$OOH} and {CH$_3$CH$_2$OOH}", journal = j-J-COMPUT-CHEM, volume = "32", number = "6", pages = "987--997", day = "30", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21684", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Oct 2010", } @Article{Hansen:2011:RGF, author = "Halvor S. Hansen and Philippe H. H{\"u}nenberger", title = "A reoptimized {GROMOS} force field for hexopyranose-based carbohydrates accounting for the relative free energies of ring conformers, anomers, epimers, hydroxymethyl rotamers, and glycosidic linkage conformers", journal = j-J-COMPUT-CHEM, volume = "32", number = "6", pages = "998--1032", day = "30", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21675", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Nov 2010", } @Article{Li:2011:TSP, author = "Xiao-Na Li and Zhi-Jian Wu and Xi-Yan Li and Hong-Jie Zhang and Xiao-Juan Liu", title = "Theoretical study on phosphorescence efficiency and color tuning from orange to blue-green of {Ir(III)} complexes based on substituted 2-phenylimidazo[1,2-a]pyridine ligand", journal = j-J-COMPUT-CHEM, volume = "32", number = "6", pages = "1033--1042", day = "30", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21682", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Oct 2010", } @Article{Vorontsov:2011:CMD, author = "Ivan I. Vorontsov and Osamu Miyashita", title = "Crystal molecular dynamics simulations to speed up {MM\slash PB(GB)SA} evaluation of binding free energies of di-mannose deoxy analogs with {P51G}-m4-{Cyanovirin-N}", journal = j-J-COMPUT-CHEM, volume = "32", number = "6", pages = "1043--1053", day = "30", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21683", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Oct 2010", } @Article{DeSilva:2011:EPS, author = "Piotr {De Silva} and Jacek Korchowiec", title = "Energy partitioning scheme based on self-consistent method for subsystems: {Populational} space approach", journal = j-J-COMPUT-CHEM, volume = "32", number = "6", pages = "1054--1064", day = "30", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21685", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Nov 2010", } @Article{Huang:2011:CSR, author = "Wen-Fei Huang and P. Raghunath and M. C. Lin", title = "Computational study on the reactions of {H$_2$O$_2$} on {TiO$_2$} anatase (101) and rutile (110) surfaces", journal = j-J-COMPUT-CHEM, volume = "32", number = "6", pages = "1065--1081", day = "30", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21686", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Nov 2010", } @Article{Konig:2011:NBS, author = "Gerhard K{\"o}nig and Stefan Boresch", title = "Non-{Boltzmann} sampling and {Bennett}'s acceptance ratio method: {How} to profit from bending the rules", journal = j-J-COMPUT-CHEM, volume = "32", number = "6", pages = "1082--1090", day = "30", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21687", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Nov 2010", } @Article{Li:2011:TIG, author = "Xianfeng Li and Robert A. Latour", title = "The temperature intervals with global exchange of replicas empirical accelerated sampling method: {Parameter} sensitivity and extension to a complex molecular system", journal = j-J-COMPUT-CHEM, volume = "32", number = "6", pages = "1091--1100", day = "30", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21689", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Oct 2010", } @Article{Chang:2011:ADN, author = "Jee-Gong Chang and Hsin-Tsung Chen and Shin-Pon Ju and Ching-Sheng Chang and Meng-Hsiung Weng", title = "Adsorption and dissociation of {NH$_3$} on clean and hydroxylated {TiO$_2$} rutile (110) surfaces: a computational study", journal = j-J-COMPUT-CHEM, volume = "32", number = "6", pages = "1101--1112", day = "30", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21690", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Nov 2010", } @Article{Rao:2011:PIS, author = "Francesco Rao", title = "Protein inherent structures by different minimization strategies", journal = j-J-COMPUT-CHEM, volume = "32", number = "6", pages = "1113--1116", day = "30", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21691", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Nov 2010", } @Article{Swart:2011:IID, author = "Marcel Swart and Miquel Sol{\`a} and F. Matthias Bickelhaupt", title = "Inter- and intramolecular dispersion interactions", journal = j-J-COMPUT-CHEM, volume = "32", number = "6", pages = "1117--1127", day = "30", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21693", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See corrigendum \cite{Swart:2013:CII}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Nov 2010", } @Article{Tuer:2011:TDV, author = "Adam Tuer and Serguei Krouglov and Richard Cisek and Danielle Tokarz and Virginijus Barzda", title = "Three-dimensional visualization of the first hyperpolarizability tensor", journal = j-J-COMPUT-CHEM, volume = "32", number = "6", pages = "1128--1134", day = "30", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21694", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Nov 2010", } @Article{Lettieri:2011:EFB, author = "Steven Lettieri and Artem B. Mamonov and Daniel M. Zuckerman", title = "Extending fragment-based free energy calculations with library {Monte Carlo} simulation: {Annealing} in interaction space", journal = j-J-COMPUT-CHEM, volume = "32", number = "6", pages = "1135--1143", day = "30", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21695", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Nov 2010", } @Article{Zapata-Rivera:2011:ESR, author = "Jhon Zapata-Rivera and Rosa Caballol and Carmen J. Calzado", title = "Electronic structure and relative stability of 1:1 {Cu-O$_2$} adducts from difference-dedicated configuration interaction calculations", journal = j-J-COMPUT-CHEM, volume = "32", number = "6", pages = "1144--1158", day = "30", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21697", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Nov 2010", } @Article{Li:2011:ICC, author = "Huifang Li and Laibin Zhang and Li Han and Wenming Sun and Yuxiang Bu", title = "Internucleotide {$J$}-couplings and chemical shifts of the {N\bond{}H\dottedbond{}N} hydrogen-bonds in the radiation-damaged guanine-cytosine base pairs", journal = j-J-COMPUT-CHEM, volume = "32", number = "6", pages = "1159--1169", day = "30", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21699", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Nov 2010", } @Article{Wang:2011:MMB, author = "Meiyan Wang and Lin Cheng and Jinping Wang and Zhijian Wu", title = "Mechanism of methylacetylene bisselenation catalyzed by palladium complex from density functional study", journal = j-J-COMPUT-CHEM, volume = "32", number = "6", pages = "1170--1177", day = "30", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21700", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Nov 2010", } @Article{DeLaLande:2011:SDA, author = "Aurelien {De La Lande} and Dennis R. Salahub and Jacques Maddaluno and Anthony Scemama and Julien Pilme and Olivier Parisel and Helene Gerard and Michel Caffarel and Jean-Philip Piquemal", title = "Spin-driven activation of dioxygen in various metalloenzymes and their inspired models", journal = j-J-COMPUT-CHEM, volume = "32", number = "6", pages = "1178--1182", day = "30", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21698", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Nov 2010", } @Article{Seeber:2011:WUF, author = "Michele Seeber and Angelo Felline and Francesco Raimondi and Stefanie Muff and Ran Friedman and Francesco Rao and Amedeo Caflisch and Francesca Fanelli", title = "{Wordom}: a user-friendly program for the analysis of molecular structures, trajectories, and free energy surfaces", journal = j-J-COMPUT-CHEM, volume = "32", number = "6", pages = "1183--1194", day = "30", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21688", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Nov 2010", } @Article{vanWullen:2011:SMP, author = "Christoph van W{\"u}llen", title = "Shared-memory parallelization of the {TURBOMOLE} programs {AOFORCE}, {ESCF}, and {EGRAD}: {How} to quickly parallelize legacy code", journal = j-J-COMPUT-CHEM, volume = "32", number = "6", pages = "1195--1201", day = "30", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21692", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Nov 2010", } @Article{Collignon:2011:TPM, author = "Barbara Collignon and Roland Schulz and Jeremy C. Smith and Jerome Baudry", title = "Task-parallel message passing interface implementation of {Autodock4} for docking of very large databases of compounds using high-performance super-computers", journal = j-J-COMPUT-CHEM, volume = "32", number = "6", pages = "1202--1209", day = "30", month = apr, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21696", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Dec 2010", } @Article{Li:2011:SPD, author = "Shuyan Li and Lili Xi and Jiazhong Li and Chengqi Wang and Beilei Lei and Yulin Shen and Huanxiang Liu and Xiaojun Yao and Biao Li", title = "In silico prediction of deleterious single amino acid polymorphisms from amino acid sequence", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1211--1216", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21701", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Nov 2010", } @Article{Aquino:2011:CTS, author = "Ad{\'e}lia J. A. Aquino and Dana Nachtigallova and Pavel Hobza and Donald G. Truhlar and Christof H{\"a}ttig and Hans Lischka", title = "The charge-transfer states in a stacked nucleobase dimer complex: a benchmark study", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1217--1227", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21702", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Nov 2010", } @Article{Terakawa:2011:EIV, author = "Tsuyoshi Terakawa and Tomoshi Kameda and Shoji Takada", title = "On easy implementation of a variant of the replica exchange with solute tempering in {GROMACS}", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1228--1234", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21703", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Nov 2010", } @Article{Li:2011:FPI, author = "Hongping Li and Shuhui Lv and Xiaojuan Liu and Jian Meng", title = "First-principles investigation of {A-B} intersite charge transfer and correlated electrical and magnetic properties in {BiCu$_3$Fe$_4$O$_{12}$}", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1235--1240", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21704", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Nov 2010", } @Article{Karagiannis:2011:DFS, author = "Efstathios E. Karagiannis and Christos E. Kefalidis and Ioanna Petrakopoulou and Constantinos A. Tsipis", title = "Density functional study of structural, electronic, and optical properties of small bimetallic ruthenium-copper clusters", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1241--1261", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21705", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Nov 2010", } @Article{Szalay:2011:FCD, author = "Zs{\'o}fia Szalay and J{\'a}nos Rohonczy", title = "Fast calculation of {DNMR} spectra on {CUDA}-enabled graphics card", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1262--1270", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21706", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Nov 2010", } @Article{Zhao:2011:CDL, author = "Li-Zhen Zhao and Wan-Sheng Su and Wen-Cai Lu and C. Z. Wang and K. M. Ho", title = "Competitive diamond-like and endohedral fullerene structures of {Si$_{70}$}", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1271--1278", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21708", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Dec 2010", } @Article{Liu:2011:EGS, author = "Yang Liu and Huai Sun", title = "Electronic ground states and vibrational frequency shifts of diatomic ligands in heme adducts", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1279--1285", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21709", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Dec 2010", } @Article{Ikebe:2011:TTT, author = "Jinzen Ikebe and Koji Umezawa and Narutoshi Kamiya and Takanori Sugihara and Yasushige Yonezawa and Yu Takano and Haruki Nakamura and Junichi Higo", title = "Theory for trivial trajectory parallelization of multicanonical molecular dynamics and application to a polypeptide in water", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1286--1297", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21710", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Dec 2010", } @Article{Han:2011:END, author = "Chong Han and Shi-Shen Yan and Xue-Ling Lin and Shu-Jun Hu and Ming-Wen Zhao and Xin-Xin Yao and Yan-Xue Chen and Guo-Lei Liu and Liang-Mo Mei", title = "Effect of native defects and {Co} doping on ferromagnetism in {HfO$_2$}: {First}-principles calculations", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1298--1302", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21711", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Dec 2010", } @Article{Bruckner:2011:EAFa, author = "Stefan Bruckner and Stefan Boresch", title = "Efficiency of alchemical free energy simulations. {I}. {A} practical comparison of the exponential formula, thermodynamic integration, and {Bennett}'s acceptance ratio method", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1303--1319", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21713", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Dec 2010", } @Article{Bruckner:2011:EAFb, author = "Stefan Bruckner and Stefan Boresch", title = "Efficiency of alchemical free energy simulations. {II}. {Improvements} for thermodynamic integration", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1320--1333", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21712", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Dec 2010", } @Article{Ng:2011:PPP, author = "Albert H. Ng and Christopher D. Snow", title = "Polarizable protein packing", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1334--1344", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21714", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jan 2011", } @Article{Takeuchi:2011:TIO, author = "Hiroshi Takeuchi", title = "A theoretical investigation on optimal structures of ethane clusters {(C$_2$H$_6$ )$_n$} with $ n \leq 25 $ and their building-up principle", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1345--1352", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21715", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Dec 2010", } @Article{Sakae:2011:PSP, author = "Yoshitake Sakae and Tomoyuki Hiroyasu and Mitsunori Miki and Yuko Okamoto", title = "Protein structure predictions by parallel simulated annealing molecular dynamics using genetic crossover", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1353--1360", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21716", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jan 2011", } @Article{Chen:2011:RBS, author = "Jun-Xian Chen and Chang Kon Kim and Hai Whang Lee and Ying Xue and Chan Kyung Kim", title = "Reexamination of the $ \pi $-bond strengths within {H$_2$C\doublebond{}XH$_n$} systems: a theoretical study", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1361--1367", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21718", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Dec 2010", } @Article{Fedichev:2011:CEM, author = "P. O. Fedichev and E. G. Getmantsev and L. I. Menshikov", title = "{$ O(N \log N) $} continuous electrostatics method for fast calculation of solvation energies of biomolecules", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1368--1376", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21719", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", keywords = "fast multipole method", onlinedate = "31 Dec 2010", } @Article{Dieterich:2011:CIS, author = "Johannes M. Dieterich and Bernd Hartke", title = "Composition-induced structural transitions in mixed {Lennard-Jones} clusters: {Global} reparametrization and optimization", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1377--1385", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21721", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2011", } @Article{Fomin:2011:CDL, author = "Eduard S. Fomin", title = "Consideration of data load time on modern processors for the {Verlet} table and linked-cell algorithms", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1386--1399", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21722", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2011", } @Article{Sapay:2011:CCF, author = "Nicolas Sapay and D. Peter Tieleman", title = "Combination of the {CHARMM27} force field with united-atom lipid force fields", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1400--1410", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21726", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Dec 2010", } @Article{Rubensson:2011:BAM, author = "Emanuel H. Rubensson and Elias Rudberg", title = "Bringing about matrix sparsity in linear-scaling electronic structure calculations", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1411--1423", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21723", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2011", } @Article{Hanke:2011:SAU, author = "Felix Hanke", title = "Sensitivity analysis and uncertainty calculation for dispersion corrected density functional theory", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1424--1430", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21724", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2011", } @Article{Brice:2011:ARM, author = "Allyn R. Brice and Brian N. Dominy", title = "Analyzing the robustness of the {MM\slash PBSA} free energy calculation method: {Application} to {DNA} conformational transitions", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1431--1440", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21727", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2011", } @Article{Dominikowska:2011:CDA, author = "Justyna Dominikowska and Marcin Palusiak", title = "Cyclooctatetraene dianion --- an artifact?", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1441--1448", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21730", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jan 2011", } @Article{Wu:2011:TMS, author = "Nan-Nan Wu and Chao-Zheng He and Xue-Mei Duan and Jing-Yao Liu", title = "Theoretical mechanistic study on the reaction of {CN} radical with {HNCN}", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1449--1455", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21736", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jan 2011", } @Article{Grimme:2011:EDF, author = "Stefan Grimme and Stephan Ehrlich and Lars Goerigk", title = "Effect of the damping function in dispersion corrected density functional theory", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1456--1465", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21759", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2011", } @Article{Yap:2011:PDO, author = "Chun Wei Yap", title = "{PaDEL-descriptor}: an open source software to calculate molecular descriptors and fingerprints", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1466--1474", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21707", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2010", } @Article{Karimi-Varzaneh:2011:IMD, author = "Hossein Ali Karimi-Varzaneh and Hu-Jun Qian and Xiaoyu Chen and Paola Carbone and Florian M{\"u}ller-Plathe", title = "{IBIsCO}: a molecular dynamics simulation package for coarse-grained simulation", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1475--1487", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21717", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jan 2011", } @Article{Unni:2011:WSS, author = "Samir Unni and Yong Huang and Robert M. Hanson and Malcolm Tobias and Sriram Krishnan and Wilfred W. Li and Jens E. Nielsen and Nathan A. Baker", title = "{Web} servers and services for electrostatics calculations with {APBS} and {PDB2PQR}", journal = j-J-COMPUT-CHEM, volume = "32", number = "7", pages = "1488--1491", month = may, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21720", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:32 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2011", } @Article{Gilbert:2011:TOG, author = "Thomas M. Gilbert", title = "Testing the {ONIOM G2R3} model against donor--acceptor dissociation energies of group 13--15 complexes: {Accuracy} comparable to {CCSD(T)\slash aug-CC-pVTZ} at a fraction of the resource cost", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1493--1499", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21725", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Feb 2011", } @Article{Qu:2011:VSS, author = "Zheng-Wang Qu and Hui Zhu and Volkhard May", title = "Vibrational spectral signatures of peptide secondary structures: {$N$}-methylation and side chain hydrogen bond in cyclosporin {A}", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1500--1518", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21728", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Feb 2011", } @Article{Plumley:2011:CBF, author = "Joshua A. Plumley and J. J. Dannenberg", title = "A comparison of the behavior of functional\slash basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1519--1527", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21729", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Feb 2011", } @Article{Berski:2011:ELF, author = "Slawomir Berski and Zdzislaw Latajka and Agnieszka J. Gordon", title = "Electron localization function and electron localizability indicator applied to study the bonding in the peroxynitrous acid {HOONO}", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1528--1540", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21731", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2011", } @Article{Long:2011:CSU, author = "Stephen M. Long and Tran T. Tran and Peter Adams and Paul Darwen and Mark L. Smythe", title = "Conformational searching using a population-based incremental learning algorithm", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1541--1549", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21732", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2011", } @Article{Halbert:2011:SGB, author = "St{\'e}phanie Halbert and Carine Clavagu{\'e}ra and Guy Bouchoux", title = "The shape of gaseous $n$-butylbenzene: {Assessment} of computational methods and comparison with experiments", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1550--1560", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21733", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Feb 2011", } @Article{Ghillemijn:2011:SCH, author = "Dieter Ghillemijn and Patrick Bultinck and Dimitri {Van Neck} and Paul W. Ayers", title = "A self-consistent {Hirshfeld} method for the atom in the molecule based on minimization of information loss", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1561--1567", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21734", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Feb 2011", } @Article{Yakhanthip:2011:TIN, author = "Thanisorn Yakhanthip and Siriporn Jungsuttiwong and Supawadee Namuangruk and Nawee Kungwan and Vinich Promarak and Taweesak Sudyoadsuk and Palita Kochpradist", title = "Theoretical investigation of novel carbazole-fluorene based {D-$ \pi $-A} conjugated organic dyes as dye-sensitizer in dye-sensitized solar cells {(DSCs)}", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1568--1576", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21735", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2011", } @Article{Yu:2011:ETS, author = "Le Yu and Wensheng Bian", title = "Extensive theoretical study on electronically excited states and predissociation mechanisms of sulfur monoxide including spin--orbit coupling", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1577--1588", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21737", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2011", } @Article{Artemova:2011:FCA, author = "Svetlana Artemova and Sergei Grudinin and Stephane Redon", title = "Fast construction of assembly trees for molecular graphs", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1589--1598", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21738", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Feb 2011", } @Article{Pelloni:2011:RCM, author = "Stefano Pelloni and Rapha{\"e}l Carion and Vincent Li{\'e}geois and Paolo Lazzeretti", title = "The ring current model of the pentaprismane molecule", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1599--1611", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21739", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2011", } @Article{Guo:2011:PPF, author = "Jianxiu Guo and Nini Rao and Guangxiong Liu and Yong Yang and Gang Wang", title = "Predicting protein folding rates using the concept of {Chou}'s pseudo amino acid composition", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1612--1617", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21740", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "This article has been retracted: see \cite{Guo:2012:RPP}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Feb 2011", } @Article{Hahnke:2011:PASa, author = "Volker H{\"a}hnke and Alexander Klenner and Friedrich Rippmann and Gisbert Schneider", title = "Pharmacophore alignment search tool: {Influence} of the third dimension on text-based similarity searching", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1618--1634", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21742", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Feb 2011", } @Article{Hahnke:2011:PASb, author = "Volker H{\"a}hnke and Gisbert Schneider", title = "Pharmacophore alignment search tool: {Influence} of scoring systems on text-based similarity searching", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1635--1647", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21741", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Feb 2011", } @Article{Mok:2011:FCS, author = "Daniel K. W. Mok and Edmond P. F. Lee and Foo-Tim Chau and John M. Dyke", title = "{Franck--Condon} simulation of the photoelectron spectrum of {AsCl$_2$} and the photodetachment spectrum of {AsCl} employing {UCCSD(T)-F12a} potential energy functions: {IE} and {EA} of {AsCl$_2$}", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1648--1660", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21743", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Feb 2011", } @Article{Ohyama:2011:SIB, author = "Tatsuya Ohyama and Masato Hayakawa and Shin Nishikawa and Noriyuki Kurita", title = "Specific interactions between lactose repressor protein and {DNA} affected by ligand binding: {Ab} initio molecular orbital calculations", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1661--1670", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21744", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Feb 2011", } @Article{Chuang:2011:IBS, author = "Yao-Yuan Chuang and Sheng-Min Chen", title = "Infinite basis set extrapolation for double hybrid density functional theory 1: {Effect} of applying various extrapolation functions", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1671--1679", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21745", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Feb 2011", } @Article{Liang:2011:PSC, author = "Shide Liang and Yaoqi Zhou and Nick Grishin and Daron M. Standley", title = "Protein side chain modeling with orientation-dependent atomic force fields derived by series expansions", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1680--1686", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21747", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Mar 2011", } @Article{Liu:2011:CTT, author = "Hongmei Liu and Zhenzhen Zhao and Nan Wang and Cui Yu and Jianwei Zhao", title = "Can the transition from tunneling to hopping in molecular junctions be predicted by theoretical calculation?", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1687--1693", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21749", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2011", } @Article{Lin:2011:NIP, author = "Sen Lin and Daiqian Xie", title = "New ab initio potential energy surfaces for both the ground {({\~X}$^1$A')} and excited {({\~A}$^1$A'')} electronic states of {HSiCl} and the absorption and emission spectra of {HSiCl\slash DSiCl}", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1694--1702", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21751", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2011", } @Article{Courcot:2011:OMMb, author = "Blandine Courcot and Adam J. Bridgeman", title = "Optimization of a molecular mechanics force field for type-{II} polyoxometalates focussing on electrostatic interactions: a case study", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1703--1710", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21752", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2011", } @Article{Legenski:2011:FFM, author = "Nicole Legenski and Chenggang Zhou and Qingfan Zhang and Bo Han and Jinping Wu and Liang Chen and Hansong Cheng and Robert C. Forrey", title = "Force fields for metallic clusters and nanoparticles", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1711--1720", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21753", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2011", } @Article{Szarek:2011:MED, author = "Pawe{\l} Szarek and Ludwik Komorowski", title = "Modeling the electron density kernels", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1721--1724", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21754", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Feb 2011", } @Article{Altarawneh:2011:RCH, author = "Mohammednoor Altarawneh and Ala'A H. Al-Muhtaseb and Bogdan Z. Dlugogorski and Eric M. Kennedy and John C. Mackie", title = "Rate constants for hydrogen abstraction reactions by the hydroperoxyl radical from methanol, ethenol, acetaldehyde, toluene, and phenol", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1725--1733", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21756", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2011", } @Article{Lingam:2011:SEB, author = "Ch. Bheema Lingam and K. Ramesh Babu and Surya P. Tewari and G. Vaitheeswaran", title = "Structural, electronic, bonding, and elastic properties of {NH$_3$BH$_3$}: a density functional study", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1734--1742", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21757", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Mar 2011", } @Article{Wallnoefer:2011:CSF, author = "Hannes G. Wallnoefer and Klaus R. Liedl and Thomas Fox", title = "A challenging system: {Free} energy prediction for factor {Xa}", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1743--1752", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21758", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Mar 2011", } @Article{Ding:2011:FSE, author = "Zongling Ding and Jun Jiang and Huaizhong Xing and Haibo Shu and Yan Huang and Xiaoshuang Chen and Wei Lu", title = "The finite-size effect on the transport properties in edge-modified graphene nanoribbon-based molecular devices", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1753--1759", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21760", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Feb 2011", } @Article{Zhang:2011:IIR, author = "Chaoyang Zhang and Xiaolin Wang and Mingfei Zhou", title = "Isomers and isomerization reactions of four nitro derivatives of methane", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1760--1768", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21762", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Mar 2011", } @Article{Sheppard:2011:PWN, author = "Daniel Sheppard and Graeme Henkelman", title = "Paths to which the nudged elastic band converges", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1769--1771", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21748", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See reply \cite{Quapp:2011:RCS}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Feb 2011", } @Article{Quapp:2011:RCS, author = "Wolfgang Quapp and Josep Maria Bofill", title = "Reply to the comment by {Sheppard} and {Henkelman} on the nudged elastic band method", journal = j-J-COMPUT-CHEM, volume = "32", number = "8", pages = "1772--1773", month = jun, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21746", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Sheppard:2011:PWN}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Feb 2011", } @Article{DeLaPierre:2011:PSF, author = "M. {De La Pierre} and R. Orlando and L. Maschio and K. Doll and P. Ugliengo and R. Dovesi", title = "Performance of six functionals {(LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP)} in the simulation of vibrational and dielectric properties of crystalline compounds. {The} case of forsterite {Mg$_2$SiO$_4$}", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1775--1784", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21750", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Apr 2011", } @Article{Goldstein:2011:NHA, author = "Moshe Goldstein and Erick Fredj and R. Benny Gerber", title = "A new hybrid algorithm for finding the lowest minima of potential surfaces: {Approach} and application to peptides", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1785--1800", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21755", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Mar 2011", } @Article{Steiner:2011:CBF, author = "Denise Steiner and Chris Oostenbrink and Fran{\c{c}}ois Diederich and Martina Z{\"u}rcher and Wilfred F. van Gunsteren", title = "Calculation of binding free energies of inhibitors to plasmepsin {II}", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1801--1812", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21761", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Apr 2011", } @Article{Omar:2011:EOD, author = "Nasr Y. M. Omar and Noorsaadah A. Rahman and Sharifuddin Md Zain", title = "Enantioselective organocatalytic {Diels--Alder} reactions: a density functional theory and kinetic isotope effects study", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1813--1823", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21763", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Mar 2011", } @Article{Zhang:2011:ABD, author = "Igor Ying Zhang and Jianming Wu and Yi Luo and Xin Xu", title = "Accurate bond dissociation enthalpies by using doubly hybrid {XYG3} functional", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1824--1838", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21764", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Mar 2011", } @Article{Mollenhauer:2011:AQC, author = "Doreen Mollenhauer and Johannes Flob and Hans-Ulrich Reissig and Elena Voloshina and Beate Paulus", title = "Accurate quantum-chemical description of gold complexes with pyridine and its derivatives", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1839--1845", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21765", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Apr 2011", } @Article{Liu:2011:IMO, author = "Zhiwei Liu and Alexey Teslja and Vojislava Pophristic", title = "An ab initio molecular orbital study of intramolecular hydrogen bonding in ortho-substituted arylamides: {Implications} for the parameterization of molecular mechanics force fields", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1846--1858", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21767", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Apr 2011", } @Article{Kim:2011:ECE, author = "Jongtaek Kim and Eunjung Yoo and Sukbok Chang and Yoon Sup Lee", title = "Electronic and chelation effects on the unusual {C2}-methylation of {$N$}-(para-substituted)phenylaziridines with lithium organocuprates", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1859--1868", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21768", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Mar 2011", } @Article{Avaltroni:2011:ERS, author = "Fabrice Avaltroni and Clemence Corminboeuf", title = "Efficiency of random search procedures along the silicon cluster series: {Si$_n$} ($ n = 5 $--$ 10 $, $ 15 $, and $ 20 $ )", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1869--1875", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21769", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Apr 2011", } @Article{Rodriguez-Ropero:2011:EMZ, author = "Francisco Rodr{\'\i}guez-Ropero and Marco Fioroni", title = "Effect of {Na$^+$}, {Mg$^{2+}$}, and {Zn$^{2+}$} chlorides on the structural and thermodynamic properties of water\slash $n$-heptane interfaces", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1876--1886", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21770", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Apr 2011", } @Article{Czyznikowska:2011:POS, author = "{\.Z}aneta Czy{\.z}nikowska and Wojciech Bartkowiak", title = "Physical origins of the stability of aromatic amino acid core ring-polycyclic hydrocarbon complexes: a post-{Hartree--Fock} and density functional study", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1887--1895", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21771", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Apr 2011", } @Article{Wu:2011:CSR, author = "Chi-Shiun Wu and Ming-Der Su", title = "A computational study of the reactivities of four-membered heavy carbene systems", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1896--1906", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21772", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Apr 2011", } @Article{Lu:2011:RBW, author = "Shao-Yong Lu and Yong-Jun Jiang and Jing Lv and Jian-Wei Zou and Tian-Xing Wu", title = "Role of bridging water molecules in {GSK3$ \beta $}-inhibitor complexes: {Insights} from {QM\slash MM}, {MD}, and molecular docking studies", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1907--1918", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21775", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Apr 2011", } @Article{DeJong:2011:DEC, author = "Djurre H. {De Jong} and Lars V. Sch{\"a}fer and Alex H. {De Vries} and Siewert J. Marrink and Herman J. C. Berendsen and Helmut Grubm{\"u}ller", title = "Determining equilibrium constants for dimerization reactions from molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1919--1928", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21776", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Apr 2011", } @Article{Denning:2011:IHS, author = "Elizabeth J. Denning and U. Deva Priyakumar and Lennart Nilsson and Alexander D. {Mackerell Jr.}", title = "Impact of 2'-hydroxyl sampling on the conformational properties of {RNA}: {Update} of the {CHARMM} all-atom additive force field for {RNA}", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1929--1943", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21777", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Apr 2011", } @Article{Laoui:2011:WSA, author = "Abdel Laoui and Valery R. Polyakov", title = "{Web} services as applications' integration tool: {QikProp} case study", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1944--1951", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21778", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Mar 2011", } @Article{VanderWeeen:2011:DPS, author = "Pieter {Van der Wee{\"e}}n and Jan M. Baetens and Bernard {De Baets}", title = "Design and parameterization of a stochastic cellular automaton describing a chemical reaction", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1952--1961", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21779", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Mar 2011", } @Article{Ajitha:2011:RSF, author = "Manjaly J. Ajitha and Cherumuttathu H. Suresh", title = "Role of stereoelectronic features of imine and enamine in ({S})-proline catalyzed {Mannich} reaction of acetaldehyde: an in silico study", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1962--1970", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21780", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Apr 2011", } @Article{Liu:2011:ATD, author = "Wenlan Liu and Volker Settels and Philipp H. P. Harbach and Andreas Dreuw and Reinhold F. Fink and Bernd Engels", title = "Assessment of {TD-DFT}- and {TD-HF}-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1971--1981", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21781", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Apr 2011", } @Article{Sergiievskyi:2011:MSR, author = "Volodymyr P. Sergiievskyi and Wolfgang Hackbusch and Maxim V. Fedorov", title = "Multigrid solver for the reference interaction site model of molecular liquids theory", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1982--1992", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21783", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Mar 2011", } @Article{Pankratyev:2011:HRG, author = "Evgeniy Yu. Pankratyev and Artur R. Tulyabaev and Leonard M. Khalilov", title = "How reliable are {GIAO} calculations of {$^1$H} and {$^{13}$C} {NMR} chemical shifts? {A} statistical analysis and empirical corrections at {DFT (PBE/3z)} level", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1993--1997", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21786", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Apr 2011", } @Article{Ruiz:2011:ECC, author = "Eliseo Ruiz", title = "Exchange coupling constants using density functional theory: {Long}-range corrected functionals", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "1998--2004", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21788", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Apr 2011", } @Article{Yu:2011:AMA, author = "Guangtao Yu and Xu-Ri Huang and Wei Chen and Chia-Chung Sun", title = "Alkali metal atom-aromatic ring: a novel interaction mode realizes large first hyperpolarizabilities of {M@AR (M = Li, Na, and K, AR = pyrrole, indole, thiophene, and benzene)}", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "2005--2011", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21789", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Apr 2011", } @Article{Wang:2011:ELP, author = "Yin-Feng Wang and Wei Chen and Guang-Tao Yu and Zhi-Ru Li and Di Wu and Chia-Chung Sun", title = "Evolution of lone pair of excess electrons inside molecular cages with the deformation of the cage in {$ e_2 $ @C$_{60}$F$_{60}$} systems", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "2012--2021", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21792", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Apr 2011", } @Article{Simpson:2011:EIC, author = "Darren J. Simpson and Thomas Bredow and Anand P. Chandra and Giuseppe P. Cavallaro and Andrea R. Gerson", title = "The effect of iron and copper impurities on the wettability of sphalerite (110) surface", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "2022--2030", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21799", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Apr 2011", } @Article{Abraham:2011:OPM, author = "Mark J. Abraham and Jill E. Gready", title = "Optimization of parameters for molecular dynamics simulation using smooth particle-mesh {Ewald} in {GROMACS 4.5}", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "2031--2040", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21773", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Apr 2011", } @Article{Abraham:2011:PEG, author = "Mark J. Abraham", title = "Performance enhancements for {GROMACS} nonbonded interactions on {BlueGene}", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "2041--2046", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21766", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Apr 2011", } @Article{Ling:2011:STC, author = "Sanliang Ling and Maciej Gutowski", title = "{SSC}: a tool for constructing libraries for systematic screening of conformers", journal = j-J-COMPUT-CHEM, volume = "32", number = "9", pages = "2047--2054", day = "15", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21774", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:33 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Mar 2011", } @Article{Huang:2011:IQD, author = "Zhaowei Huang and Hui Sun and Houyu Zhang and Yue Wang and Fei Li", title = "$ \pi $--$ \pi $ interaction of quinacridone derivatives", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2055--2063", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21782", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2011", } @Article{Baranov:2011:ELD, author = "Alexey I. Baranov and Miroslav Kohout", title = "Electron localization and delocalization indices for solids", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2064--2076", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21784", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Apr 2011", } @Article{Selvam:2011:MZI, author = "Lalitha Selvam and Fang Fang Chen and Feng Wang", title = "Methylation of zebularine investigated using density functional theory calculations", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2077--2083", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21785", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2011", } @Article{Smiatek:2011:CFE, author = "Jens Smiatek and Andreas Heuer", title = "Calculation of free energy landscapes: a histogram reweighted metadynamics approach", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2084--2096", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21790", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Apr 2011", } @Article{Rathore:2011:MMS, author = "R. S. Rathore and P. Aparoy and P. Reddanna and A. K. Kondapi and M. Rami Reddy", title = "Minimum {MD} simulation length required to achieve reliable results in free energy perturbation calculations: {Case} study of relative binding free energies of fructose-1,6-bisphosphatase inhibitors", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2097--2103", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21791", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Apr 2011", } @Article{Ramirez-Anguita:2011:VTS, author = "Juan M. Ram{\'\i}rez-Anguita and {\`A}ngels Gonz{\'a}lez-Lafont and Jos{\'e} M. Lluch", title = "Variational transition-state theory study of the rate constant of the {DMS$ \cdot $OH} scavenging reaction by {O$_2$}", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2104--2118", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21793", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2011", } @Article{Iliff:2011:POA, author = "Hadley A. Iliff and Diane L. Lynch and Evangelia Kotsikorou and Patricia H. Reggio", title = "Parameterization of {Org27569}: an allosteric modulator of the cannabinoid {CB$_1$G} protein-coupled receptor", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2119--2126", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21794", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2011", } @Article{Zhang:2011:DPP, author = "Peng Zhang and Peng Bao and Jiali Gao", title = "Dipole preserving and polarization consistent charges", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2127--2139", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21795", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2011", } @Article{Burger:2011:EPP, author = "Steven K. Burger and Paul W. Ayers", title = "Empirical prediction of protein {$ p K_a $} values with residue mutation", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2140--2148", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21796", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2011", } @Article{Grosdidier:2011:FDU, author = "Aur{\'e}lien Grosdidier and Vincent Zoete and Olivier Michielin", title = "Fast docking using the {CHARMM} force field with {EADock DSS}", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2149--2159", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21797", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2011", } @Article{DeBeer:2011:MDS, author = "Stephanie B. A. {De Beer} and Alice Gl{\"A}ttli and Johannes Hutzler and Nico P. E. Vermeulen and Chris Oostenbrink", title = "Molecular dynamics simulations and free energy calculations on the enzyme 4-hydroxyphenylpyruvate dioxygenase", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2160--2169", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21798", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Apr 2011", } @Article{Kesharwani:2011:PSE, author = "Manoj K. Kesharwani and Bishwajit Ganguly", title = "Probing the structural and electronic effects to stabilize nonplanar forms of thioamide derivatives: a computational study", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2170--2176", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21800", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Apr 2011", } @Article{Labat:2011:RNE, author = "Fr{\'e}d{\'e}ric Labat and Claude Pouchan and Carlo Adamo and Gustavo E. Scuseria", title = "Role of nonlocal exchange in molecular crystals: the case of two proton-ordered phases of ice", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2177--2185", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21801", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2011", } @Article{Silva:2011:HFO, author = "Alexander M. Silva and Itamar {Borges Jr.}", title = "How to find an optimum cluster size through topological site properties: {MoS$_x$} model clusters", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2186--2194", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21802", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Apr 2011", } @Article{Sviatenko:2011:TRC, author = "Liudmila Sviatenko and Olexandr Isayev and Leonid Gorb and Frances Hill and Jerzy Leszczynski", title = "Toward robust computational electrochemical predicting the environmental fate of organic pollutants", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2195--2203", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21803", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2011", } @Article{Pissurlenkar:2011:EQQ, author = "Raghuvir R. S. Pissurlenkar and Vijay M. Khedkar and Radhakrishnan P. Iyer and Evans C. Coutinho", title = "Ensemble {QSAR}: a { QSAR} method based on conformational ensembles and metric descriptors", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2204--2218", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21804", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Apr 2011", } @Article{Forti:2011:CCI, author = "Flavio Forti and Leonardo Boechi and Dario A. Estrin and Marcelo A. Marti", title = "Comparing and combining implicit ligand sampling with multiple steered molecular dynamics to study ligand migration processes in heme proteins", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2219--2231", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21805", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2011", } @Article{Seetin:2011:ART, author = "Matthew G. Seetin and David H. Mathews", title = "Automated {RNA} tertiary structure prediction from secondary structure and low-resolution restraints", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2232--2244", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21806", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Apr 2011", } @Article{Grebner:2011:ETS, author = "Christoph Grebner and Johannes Becker and Svetlana Stepanenko and Bernd Engels", title = "Efficiency of tabu-search-based conformational search algorithms", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2245--2253", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21807", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2011", } @Article{Anisimov:2011:QMB, author = "Victor M. Anisimov and Claudio N. Cavasotto", title = "Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the {Lck SH2} domain", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2254--2263", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21808", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Apr 2011", } @Article{Uejima:2011:AQM, author = "Yutaka Uejima and Tomoharu Terashima and Ryo Maezono", title = "Acceleration of a {QM\slash MM-QMC} simulation using {GPU}", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2264--2272", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21809", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2011", } @Article{Balius:2011:IED, author = "Trent E. Balius and Sudipto Mukherjee and Robert C. Rizzo", title = "Implementation and evaluation of a docking-rescoring method using molecular footprint comparisons", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2273--2289", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21814", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2011", } @Article{Lin:2011:CSS, author = "Zhixiong Lin and Wilfred {F. Van} Gunsteren and Haiyan Liu", title = "Conformational state-specific free energy differences by one-step perturbation: {Protein} secondary structure preferences of the {GROMOS 43A1} and {53A6} force fields", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2290--2297", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21818", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2011", } @Article{Zhu:2011:CSE, author = "Weihua Zhu and Chenchen Zhang and Tao Wei and Heming Xiao", title = "Computational study of energetic nitrogen-rich derivatives of 1,1'- and 5,5'-bridged ditetrazoles", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2298--2312", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21819", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2011", } @Article{Wilkinson:2011:AGU, author = "Karl A. Wilkinson and Paul Sherwood and Martyn F. Guest and Kevin J. Naidoo", title = "Acceleration of the {GAMESS-UK} electronic structure package on graphical processing units", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2313--2318", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21815", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2011", } @Article{Michaud-Agrawal:2011:MTA, author = "Naveen Michaud-Agrawal and Elizabeth J. Denning and Thomas B. Woolf and Oliver Beckstein", title = "{MDAnalysis}: a toolkit for the analysis of molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2319--2327", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21787", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Apr 2011", } @Article{Jacob:2011:PSF, author = "Christoph R. Jacob and S. Maya Beyhan and Rosa E. Bulo and Andr{\'e} Severo Pereira Gomes and Andreas W. G{\"o}tz and Karin Kiewisch and Jetze Sikkema and Lucas Visscher", title = "{PyADF} --- a scripting framework for multiscale quantum chemistry", journal = j-J-COMPUT-CHEM, volume = "32", number = "10", pages = "2328--2338", day = "30", month = jul, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21810", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:34 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2011", } @Article{Laury:2011:HVF, author = "Marie L. Laury and Scott E. Boesch and Ian Haken and Pankaj Sinha and Ralph A. Wheeler and Angela K. Wilson", title = "Harmonic vibrational frequencies: {Scale} factors for pure, hybrid, hybrid meta, and double-hybrid functionals in conjunction with correlation consistent basis sets", journal = j-J-COMPUT-CHEM, volume = "32", number = "11", pages = "2339--2347", month = aug, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21811", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 May 2011", } @Article{Wang:2011:MDS, author = "Yuhang Wang and Jason A. Wallace and Peter H. Koenig and Jana K. Shen", title = "Molecular dynamics simulations of ionic and nonionic surfactant micelles with a generalized {Born} implicit-solvent model", journal = j-J-COMPUT-CHEM, volume = "32", number = "11", pages = "2348--2358", month = aug, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21813", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 May 2011", } @Article{Zoete:2011:SFF, author = "Vincent Zoete and Michel A. Cuendet and Aur{\'e}lien Grosdidier and Olivier Michielin", title = "{SwissParam}: a fast force field generation tool for small organic molecules", journal = j-J-COMPUT-CHEM, volume = "32", number = "11", pages = "2359--2368", month = aug, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21816", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2011", } @Article{Petrella:2011:VMS, author = "Robert J. Petrella", title = "A versatile method for systematic conformational searches: {Application} to {CheY}", journal = j-J-COMPUT-CHEM, volume = "32", number = "11", pages = "2369--2385", month = aug, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21817", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2011", } @Article{Roy:2011:QMR, author = "Partha Pratim Roy and Simona Kovarich and Paola Gramatica", title = "{QSAR} model reproducibility and applicability: a case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles", journal = j-J-COMPUT-CHEM, volume = "32", number = "11", pages = "2386--2396", month = aug, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21820", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See comment \cite{Rayne:2013:LEC} and reply \cite{Gramatica:2013:LER}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 May 2011", } @Article{Denis:2011:ACM, author = "Pablo A. Denis and Federico Iribarne", title = "On the applicability of cluster models to study the chemical reactivity of carbon nanotubes", journal = j-J-COMPUT-CHEM, volume = "32", number = "11", pages = "2397--2403", month = aug, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21821", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 May 2011", } @Article{Vikas:2011:MIS, author = "Vikas", title = "He molecular ion in a strong time-dependent magnetic field: a current-density functional study", journal = j-J-COMPUT-CHEM, volume = "32", number = "11", pages = "2404--2413", month = aug, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21822", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 May 2011", } @Article{Chung:2011:CST, author = "Yi-Hsing Chung and Arvin Huang-Te Li and Sheng D. Chao", title = "Computer simulation of trifluoromethane properties with ab initio force field", journal = j-J-COMPUT-CHEM, volume = "32", number = "11", pages = "2414--2421", month = aug, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21823", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 May 2011", } @Article{Foroutan-Nejad:2011:DRC, author = "Cina Foroutan-Nejad and Shant Shahbazian and Ferran Feixas and Parviz Rashidi-Ranjbar and Miquel Sol{\`a}", title = "A dissected ring current model for assessing magnetic aromaticity: a general approach for both organic and inorganic rings", journal = j-J-COMPUT-CHEM, volume = "32", number = "11", pages = "2422--2431", month = aug, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21824", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 May 2011", } @Article{Li:2011:SPN, author = "Qing-Zhong Li and Jun-Ling Zhao and Bo Jing and Ran Li and Wen-Zuo Li and Jian-Bo Cheng", title = "The structure, properties, and nature of {HArF--HOX (X = F, Cl, Br)} complex: an ab initio study and an unusual short hydrogen bond", journal = j-J-COMPUT-CHEM, volume = "32", number = "11", pages = "2432--2440", month = aug, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21826", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 May 2011", } @Article{Roumen:2011:ALB, author = "Luc Roumen and Bram {Van Hoof} and Koen Pieterse and Peter A. J. Hilbers and Erica M. G. Custers and Ralf Plate and Marcel {De Gooyer} and Ilona P. E. Beugels and Judith M. A. Emmen and Dirk Leysen and Jos F. M. Smits and Harry C. J. Ottenheijm and J. J. Rob Hermans", title = "Application of a ligand-based theoretical approach to derive conversion paths and ligand conformations in {CYP11B2}-mediated aldosterone formation", journal = j-J-COMPUT-CHEM, volume = "32", number = "11", pages = "2441--2448", month = aug, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21827", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 May 2011", } @Article{Boresch:2011:AVW, author = "Stefan Boresch and Stefan Bruckner", title = "Avoiding the {van der Waals} endpoint problem using serial atomic insertion", journal = j-J-COMPUT-CHEM, volume = "32", number = "11", pages = "2449--2458", month = aug, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21829", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2011", } @Article{Larin:2011:PAM, author = "Alexander V. Larin", title = "Point atomic multipole moments for simulation of electrostatic potential and field in all-siliceous zeolites", journal = j-J-COMPUT-CHEM, volume = "32", number = "11", pages = "2459--2473", month = aug, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21830", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 May 2011", } @Article{Jing:2011:GMM, author = "Qun Jing and Hai-Bin Cao and Gui-Xian Ge and Yuan Xu Wang and Hong-Xia Yan and Zi-Ying Zhang and Yun-Hu Liu", title = "Giant magnetic moment of the core-shell {Co$_{13}$ @Mn$_{20}$} clusters: First-principles calculations", journal = j-J-COMPUT-CHEM, volume = "32", number = "11", pages = "2474--2478", month = aug, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21831", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 May 2011", } @Article{Farrokhpour:2011:TSV, author = "Hossein Farrokhpour and Fariman Fathi", title = "Theoretical study of valance photoelectron spectra of hypoxanthine, xanthine, and caffeine using direct symmetry-adapted cluster\slash configuration interaction methodology", journal = j-J-COMPUT-CHEM, volume = "32", number = "11", pages = "2479--2491", month = aug, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21832", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 May 2011", } @Article{Bachorz:2011:MFM, author = "Rafa{\l} A. Bachorz and Florian A. Bischoff and Andreas Gl{\"o}{\ss} and Christof H{\"a}ttig and Sebastian H{\"o}fener and Wim Klopper and David P. Tew", title = "The {MP2-F12} method in the {T URBOMOLE} program package", journal = j-J-COMPUT-CHEM, volume = "32", number = "11", pages = "2492--2513", month = aug, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21825", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 May 2011", } @Article{Nekouzadeh:2011:TRL, author = "Ali Nekouzadeh and Yoram Rudy", title = "Three-residue loop closure in proteins: a new kinematic method reveals a locus of connected loop conformations", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2515--2525", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21812", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 May 2011", } @Article{Dryzun:2011:QSC, author = "Chaim Dryzun and Amir Zait and David Avnir", title = "Quantitative symmetry and chirality --- a fast computational algorithm for large structures: {Proteins}, macromolecules, nanotubes, and unit cells", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2526--2538", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21828", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 May 2011", } @Article{Liao:2011:NGR, author = "Bo Liao and Benyou Liao and Xinguo Lu and Zhi Cao", title = "A novel graphical representation of protein sequences and its application", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2539--2544", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21833", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jun 2011", } @Article{Xia:2011:AHE, author = "Futing Xia and Hua Zhu", title = "Alkaline hydrolysis of ethylene phosphate: an ab initio study by supermolecule model and polarizable continuum approach", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2545--2554", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21834", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 May 2011", } @Article{Wu:2011:TSR, author = "Han-Ying Wu and Wan-Fei Cai and Lai-Cai Li and An-Min Tian and Ning-Bew Wong", title = "Theoretical study on the ring-opening isomerization reaction mechanism of the ring isomers of {N$_8$H$_8$}", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2555--2563", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21835", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 May 2011", } @Article{Ibrahim:2011:MMS, author = "Mahmoud A. A. Ibrahim", title = "Molecular mechanical study of halogen bonding in drug discovery", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2564--2574", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21836", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 May 2011", } @Article{Fink:2011:PCA, author = "Florian Fink and Jochen Hochrein and Vincent Wolowski and Rainer Merkl and Wolfram Gronwald", title = "{PROCOS}: {Computational} analysis of protein--protein complexes", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2575--2586", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21837", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 May 2011", } @Article{Fu:2011:AAS, author = "Zheng Fu and Xue Li and Kenneth M. {Merz Jr.}", title = "Accurate assessment of the strain energy in a protein-bound drug using {QM\slash MM X}-ray refinement and converged quantum chemistry", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2587--2597", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21838", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 May 2011", } @Article{Zhang:2011:SGP, author = "Changsheng Zhang and Luhua Lai", title = "{SDOCK}: a global protein-protein docking program using stepwise force-field potentials", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2598--2612", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21839", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 May 2011", } @Article{Robinson:2011:WOP, author = "David Robinson and Nicholas A. Besley and Paul O'Shea and Jonathan D. Hirst", title = "Water order profiles on phospholipid\slash cholesterol membrane bilayer surfaces", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2613--2618", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21840", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Jun 2011", } @Article{Luchow:2011:SED, author = "Arne L{\"u}chow and Ren{\'e} Petz", title = "Single electron densities: a new tool to analyze molecular wavefunctions", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2619--2626", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21841", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jun 2011", } @Article{Pietropaolo:2011:CBM, author = "Adriana Pietropaolo and Davide Branduardi and Massimiliano Bonomi and Michele Parrinello", title = "A chirality-based metrics for free-energy calculations in biomolecular systems", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2627--2637", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21842", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jun 2011", } @Article{Gregori-Puigjane:2011:IMC, author = "Elisabet Gregori-Puigjan{\'e} and Rut Garriga-Sust and Jordi Mestres", title = "Indexing molecules with chemical graph identifiers", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2638--2646", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21843", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See comment \cite{Ihlenfeldt:2012:LEC} and response \cite{Gregori-Puigjane:2012:LER}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jun 2011", } @Article{Klenin:2011:DMS, author = "Konstantin V. Klenin and Frank Tristram and Timo Strunk and Wolfgang Wenzel", title = "Derivatives of molecular surface area and volume: {Simple} and exact analytical formulas", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2647--2653", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21844", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jun 2011", } @Article{PintoDaSilva:2011:TMC, author = "Lu{\'\i}s {Pinto Da Silva} and Joaquim C. G. {Esteves Da Silva}", title = "Theoretical modulation of the color of light emitted by firefly oxyluciferin", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2654--2663", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21845", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jun 2011", } @Article{Masella:2011:CPF, author = "Michel Masella and Daniel Borgis and Philippe Cuniasse", title = "Combining a polarizable force-field and a coarse-grained polarizable solvent model. {II}. {Accounting} for hydrophobic effects", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2664--2678", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21846", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jun 2011", } @Article{Gupta:2011:NDI, author = "Rini Gupta and Amalendu Chandra", title = "Nonideality in diffusion of ionic and neutral solutes and hydrogen bond dynamics in dimethyl sulfoxide--chloroform mixtures of varying composition", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2679--2689", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21849", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jun 2011", } @Article{Granucci:2011:GCI, author = "Giovanni Granucci and Maurizio Persico", title = "Gradients for configuration interaction energies with spin-orbit coupling in a semiempirical framework", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2690--2696", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21850", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jun 2011", } @Article{Dias:2011:SDP, author = "R. S. Dias and P. Linse and A. A. C. C. Pais", title = "Stepwise disproportionation in polyelectrolyte complexes", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2697--2707", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21851", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jun 2011", } @Article{Al-Muhtaseb:2011:TSU, author = "Ala'a H. Al-Muhtaseb and Mohammednoor Altarawneh and Mansour H. Almatarneh and Raymond A. Poirier and Niveen W. Assaf", title = "Theoretical study on the unimolecular decomposition of thiophenol", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2708--2715", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21852", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jun 2011", } @Article{Lao:2011:CSU, author = "Ka-un Lao and Chin-hui Yu", title = "A computational study of unique properties of pillar$ [n] $ quinones: {Self}-assembly to tubular structures and potential applications as electron acceptors and anion recognizers", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2716--2726", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21853", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jun 2011", } @Article{Toropova:2011:CQS, author = "A. P. Toropova and A. A. Toropov and E. Benfenati and G. Gini and D. Leszczynska and J. Leszczynski", title = "{CORAL}: {Quantitative} structure--activity relationship models for estimating toxicity of organic compounds in rats", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2727--2733", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21848", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jun 2011", } @Article{Dlugosz:2011:BDS, author = "Maciej D{\l}ugosz and Pawe{\l} Zieli{\'n}ski and Joanna Trylska", title = "{Brownian} dynamics simulations on {CPU} and {GPU} with {BD\_BOX}", journal = j-J-COMPUT-CHEM, volume = "32", number = "12", pages = "2734--2744", month = sep, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21847", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jun 2011", } @Article{Han:2011:RRP, author = "Peipei Han and Kehe Su and Yan Liu and Yanli Wang and Xin Wang and Qingfeng Zeng and Laifei Cheng and Litong Zhang", title = "Reaction rate of propene pyrolysis", journal = j-J-COMPUT-CHEM, volume = "32", number = "13", pages = "2745--2755", month = oct, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21854", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Jun 2011", } @Article{Katouda:2011:TLH, author = "Michio Katouda and Masato Kobayashi and Hiromi Nakai and Shigeru Nagase", title = "Two-level hierarchical parallelization of second-order {M{\o}ller--Plesset} perturbation calculations in divide-and-conquer method", journal = j-J-COMPUT-CHEM, volume = "32", number = "13", pages = "2756--2764", month = oct, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21855", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jul 2011", } @Article{Li:2011:REBb, author = "Yang Li and Chang-Sheng Wang", title = "Rapid evaluation of the binding energies between peptide amide and {DNA} base", journal = j-J-COMPUT-CHEM, volume = "32", number = "13", pages = "2765--2773", month = oct, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21856", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jun 2011", } @Article{Ozawa:2011:ICH, author = "Tomonaga Ozawa and Kosuke Okazaki and Kazuo Kitaura", title = "Importance of {CH\slash $ \pi $} hydrogen bonds in recognition of the core motif in proline-recognition domains: An ab initio fragment molecular orbital study", journal = j-J-COMPUT-CHEM, volume = "32", number = "13", pages = "2774--2782", month = oct, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21857", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jun 2011", } @Article{Yang:2011:DNS, author = "Pei-Kun Yang", title = "Discrepancy in the near-solute electric dipole moment calculated from the electric field", journal = j-J-COMPUT-CHEM, volume = "32", number = "13", pages = "2783--2799", month = oct, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21858", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jun 2011", } @Article{Du:2011:MMS, author = "Juan Du and Huijun Sun and Lili Xi and Jiazhong Li and Ying Yang and Huanxiang Liu and Xiaojun Yao", title = "Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and {prime\slash MM--GBSA} calculation", journal = j-J-COMPUT-CHEM, volume = "32", number = "13", pages = "2800--2809", month = oct, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21859", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Jun 2011", } @Article{Kokubo:2011:IPP, author = "Hironori Kokubo and Toshimasa Tanaka and Yuko Okamoto", title = "Ab initio prediction of protein--ligand binding structures by replica-exchange umbrella sampling simulations", journal = j-J-COMPUT-CHEM, volume = "32", number = "13", pages = "2810--2821", month = oct, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21860", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jun 2011", } @Article{Micera:2011:SOC, author = "Giovanni Micera and Eugenio Garribba", title = "Is the spin-orbit coupling important in the prediction of the {$^{51}$V} hyperfine coupling constants of {V$^{IV}$O$^{2+}$} species? {ORCA} versus {Gaussian} performance and biological applications", journal = j-J-COMPUT-CHEM, volume = "32", number = "13", pages = "2822--2835", month = oct, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21862", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jul 2011", } @Article{Vilseck:2011:OSF, author = "Jonah Z. Vilseck and Somisetti V. Sambasivarao and Orlando Acevedo", title = "Optimal scaling factors for {CM1} and {CM3} atomic charges in {RM1}-based aqueous simulations", journal = j-J-COMPUT-CHEM, volume = "32", number = "13", pages = "2836--2842", month = oct, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21863", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jul 2011", } @Article{Wan:2011:MDS, author = "Shunzhou Wan and Peter V. Coveney", title = "Molecular dynamics simulation reveals structural and thermodynamic features of kinase activation by cancer mutations within the epidermal growth factor receptor", journal = j-J-COMPUT-CHEM, volume = "32", number = "13", pages = "2843--2852", month = oct, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21866", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jun 2011", } @Article{Eriksen:2011:CPP, author = "Janus J. Eriksen and J{\'o}gvan Magnus H. Olsen and K{\k{e}}stutis Aidas and Hans {\AA}gren and Kurt V. Mikkelsen and Jacob Kongsted", title = "Computational protocols for prediction of solute {NMR} relative chemical shifts. {A} case study of {L}-tryptophan in aqueous solution", journal = j-J-COMPUT-CHEM, volume = "32", number = "13", pages = "2853--2864", month = oct, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21867", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jul 2011", } @Article{Artemova:2011:CNS, author = "Svetlana Artemova and Sergei Grudinin and Stephane Redon", title = "A comparison of neighbor search algorithms for large rigid molecules", journal = j-J-COMPUT-CHEM, volume = "32", number = "13", pages = "2865--2877", month = oct, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21868", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jul 2011", } @Article{Weill:2011:TCT, author = "Nathanael Weill and Christopher R. Corbeil and Joris W. {De Schutter} and Nicolas Moitessier", title = "Toward a computational tool predicting the stereochemical outcome of asymmetric reactions: {Development} of the molecular mechanics-based program {ACE} and application to asymmetric epoxidation reactions", journal = j-J-COMPUT-CHEM, volume = "32", number = "13", pages = "2878--2889", month = oct, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21869", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jul 2011", } @Article{Chen:2011:EPM, author = "Yung-Fou Chen and J. J. Dannenberg", title = "The effect of polarization on multiple hydrogen-bond formation in models of self-assembling materials", journal = j-J-COMPUT-CHEM, volume = "32", number = "13", pages = "2890--2895", month = oct, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21870", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Jun 2011", } @Article{Sheng:2011:CCU, author = "Xiao Wei Sheng and Lukasz Mentel and Oleg V. Gritsenko and Evert Jan Baerends", title = "Counterpoise correction is not useful for short and {van der Waals} distances but may be useful at long range", journal = j-J-COMPUT-CHEM, volume = "32", number = "13", pages = "2896--2901", month = oct, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21872", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jul 2011", } @Article{Udagawa:2011:IMD, author = "Taro Udagawa and Shogo Sakai", title = "Ab initio molecular dynamics of protonated water clusters by integrated multicenter molecular-orbital method", journal = j-J-COMPUT-CHEM, volume = "32", number = "13", pages = "2902--2908", month = oct, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21875", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jul 2011", } @Article{Knight:2011:SIS, author = "Jennifer L. Knight and Charles L. {Brooks III}", title = "Surveying implicit solvent models for estimating small molecule absolute hydration free energies", journal = j-J-COMPUT-CHEM, volume = "32", number = "13", pages = "2909--2923", month = oct, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21876", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jul 2011", } @Article{Chavent:2011:GAA, author = "Matthieu Chavent and Antoine Vanel and Alex Tek and Bruno Levy and Sophie Robert and Bruno Raffin and Marc Baaden", title = "{GPU}-accelerated atom and dynamic bond visualization using hyperballs: a unified algorithm for balls, sticks, and hyperboloids", journal = j-J-COMPUT-CHEM, volume = "32", number = "13", pages = "2924--2935", month = oct, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21861", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jul 2011", } @Article{Jacob:2011:DAP, author = "Reed B. Jacob and Casey W. Bullock and Tim Andersen and Owen M. McDougal", title = "{DockoMatic}: {Automated} peptide analog creation for high throughput virtual screening", journal = j-J-COMPUT-CHEM, volume = "32", number = "13", pages = "2936--2941", month = oct, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21864", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jun 2011", } @Article{Xia:2011:MMD, author = "Bing Xia and Zheng-Fu Tai and Yu-Cheng Gu and Bang-Jing Li and Li-Sheng Ding and Yan Zhou", title = "{MyMolDB}: a micromolecular database solution with open source and free components", journal = j-J-COMPUT-CHEM, volume = "32", number = "13", pages = "2942--2948", month = oct, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21874", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:35 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jul 2011", } @Article{Chaudret:2011:MBE, author = "Robin Chaudret and Nohad Gresh and Olivier Parisel and Jean-Philip Piquemal", title = "Many-body exchange-repulsion in polarizable molecular mechanics. {I}. orbital-based approximations and applications to hydrated metal cation complexes", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "2949--2957", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21865", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jul 2011", } @Article{Ganesan:2011:SDE, author = "Narayan Ganesan and Brad A. Bauer and Timothy R. Lucas and Sandeep Patel and Michela Taufer", title = "Structural, dynamic, and electrostatic properties of fully hydrated {DMPC} bilayers from molecular dynamics simulations accelerated with graphical processing units {(GPUs)}", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "2958--2973", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21871", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jul 2011", } @Article{Gutsev:2011:DFS, author = "G. L. Gutsev and C. A. Weatherford and K. Pradhan and P. Jena", title = "Density functional study of neutral and anionic {AlO$_n$} and {ScO$_n$} with high oxygen content", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "2974--2982", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21878", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jul 2011", } @Article{Ravelli:2011:PUS, author = "Davide Ravelli and Daniele Dondi and Maurizio Fagnoni and Angelo Albini and Alessandro Bagno", title = "Predicting the {UV} spectrum of polyoxometalates by {TD-DFT}", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "2983--2987", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21879", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jul 2011", } @Article{Plazinski:2011:MBC, author = "Wojciech Plazinski", title = "Molecular basis of calcium binding by polyguluronate chains. {Revising} the egg-box model", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "2988--2995", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21880", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jul 2011", } @Article{Deshmukh:2011:IHB, author = "Milind M. Deshmukh and Libero J. Bartolotti and Shridhar R. Gadre", title = "Intramolecular hydrogen bond energy and cooperative interactions in $ \alpha $-, $ \beta $-, and $ \gamma $-cyclodextrin conformers", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "2996--3004", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21881", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jul 2011", } @Article{Borstnik:2011:DDF, author = "Urban Bor{\v{s}}tnik and Benjamin T. Miller and Bernard R. Brooks and Du{\v{s}}anka Jane{\v{z}}i{\v{c}}", title = "The distributed diagonal force decomposition method for parallelizing molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "3005--3013", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21882", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jul 2011", } @Article{Olson:2011:CBS, author = "Mark A. Olson and Sidhartha Chaudhury and Michael S. Lee", title = "Comparison between self-guided {Langevin} dynamics and molecular dynamics simulations for structure refinement of protein loop conformations", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "3014--3022", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21883", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jul 2011", } @Article{Mach:2011:GML, author = "Paul Mach and Patrice Koehl", title = "Geometric measures of large biomolecules: {Surface}, volume, and pockets", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "3023--3038", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21884", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Aug 2011", } @Article{Garcia-Risueno:2011:EEC, author = "Pablo Garc{\'\i}a-Risue{\~n}o and Pablo Echenique and J. L. Alonso", title = "Exact and efficient calculation of {Lagrange} multipliers in biological polymers with constrained bond lengths and bond angles: {Proteins} and nucleic acids as example cases", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "3039--3046", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21885", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Aug 2011", } @Article{Dedachi:2011:SIB, author = "Kenichi Dedachi and Tatsuya Hirakawa and Seiya Fujita and Mahmud Tareq Hassan Khan and Ingebrigt Sylte and Noriyuki Kurita", title = "Specific interactions and binding free energies between thermolysin and dipeptides: Molecular simulations combined with ab initio molecular orbital and classical vibrational analysis", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "3047--3057", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21887", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Aug 2011", } @Article{Miao:2011:RHB, author = "Chuang Miao and Ying Shi", title = "Reconsideration on hydrogen bond strengthening or cleavage of photoexcited coumarin 102 in aqueous solvent: a {DFT\slash TDDFT} study", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "3058--3061", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21888", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jul 2011", } @Article{Sumimoto:2011:TSM, author = "Michinori Sumimoto and Yukio Kawashima and Daisuke Yokogawa and Kenji Hori and Hitoshi Fujimoto", title = "Theoretical study on the molecular structures of {X-}, $ \alpha $-, and $ \beta $-types of lithium phthalocyanine dimer", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "3062--3067", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21889", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jul 2011", } @Article{Cui:2011:EMT, author = "Feng-Chao Cui and Xiao-Liang Pan and Wei Liu and Jing-Yao Liu", title = "Elucidation of the methyl transfer mechanism catalyzed by chalcone {O}-methyltransferase: a density functional study", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "3068--3074", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21890", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Aug 2011", } @Article{Ma:2011:IDP, author = "Zhinan Ma and Wensheng Cai and Xueguang Shao", title = "Impact of different potentials on the structures and energies of clusters", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "3075--3080", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21891", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jul 2011", } @Article{Inagaki:2011:PCE, author = "Taichi Inagaki and Takeshi Yamamoto and Shigeki Kato", title = "Proton-coupled electron transfer of the phenoxyl\slash phenol couple: {Effect} of {Hartree--Fock} exchange on transition structures", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "3081--3091", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21892", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Aug 2011", } @Article{Yamada:2011:TNA, author = "Kenta Yamada and Yoshiyuki Koyano and Takuya Okamoto and Toshio Asada and Nobuaki Koga and Masataka Nagaoka", title = "Toward a new approach for determination of solute's charge distribution to analyze interatomic electrostatic interactions in quantum mechanical\slash molecular mechanical simulations", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "3092--3104", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21893", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Aug 2011", } @Article{Manzin:2011:ATS, author = "Alessandra Manzin and Oriano Bottauscio and Domenico Patrizio Ansalone", title = "Application of the thin-shell formulation to the numerical modeling of {Stern} layer in biomolecular electrostatics", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "3105--3113", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21896", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Aug 2011", } @Article{Ponec:2011:BIS, author = "Robert Ponec", title = "Bond indices in solids: {Extended} analytical model", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "3114--3121", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21898", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Aug 2011", } @Article{Zhang:2011:FPP, author = "Chang-wen Zhang and Fu-bao Zheng", title = "First-principles prediction on electronic and magnetic properties of hydrogenated {AlN} nanosheets", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "3122--3128", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21902", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Aug 2011", } @Article{Baldes:2011:ASC, author = "Alexander Baldes and Wim Klopper and J{\'a}n {\v{S}}imunek and Jozef Noga and Florian Weigend", title = "Acceleration of self-consistent-field convergence by combining conventional diagonalization and a diagonalization-free procedure", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "3129--3134", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21877", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jul 2011", } @Article{Jo:2011:GRA, author = "Sunhwan Jo and Kevin C. Song and Heather Desaire and Alexander D. {MacKerell Jr.} and Wonpil Im", title = "{Glycan} reader: {Automated} sugar identification and simulation preparation for carbohydrates and glycoproteins", journal = j-J-COMPUT-CHEM, volume = "32", number = "14", pages = "3135--3141", day = "15", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21886", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Aug 2011", } @Article{Courcot:2011:MIB, author = "Blandine Courcot and Adam J. Bridgeman", title = "Modeling the interactions between polyoxometalates and their environment", journal = j-J-COMPUT-CHEM, volume = "32", number = "15", pages = "3143--3153", day = "30", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21894", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2011", } @Article{Abdel-Azeim:2011:ZHB, author = "Safwat Abdel-Azeim and Xin Li and Lung Wa Chung and Keiji Morokuma", title = "Zinc--Homocysteine binding in cobalamin-dependent methionine synthase and its role in the substrate activation: {DFT}, {ONIOM}, and {QM\slash MM} molecular dynamics studies", journal = j-J-COMPUT-CHEM, volume = "32", number = "15", pages = "3154--3167", day = "30", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21895", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Aug 2011", } @Article{Kjaer:2011:CCP, author = "Hanna Kj{\ae}r and Stephan P. A. Sauer and Jacob Kongsted", title = "The coupling constant polarizability and hyperpolarizabilty of {$^1$J (NH)} in {$N$}-methylacetamide, and its application for the multipole spin--spin coupling constant polarizability\slash reaction field approach to solvation", journal = j-J-COMPUT-CHEM, volume = "32", number = "15", pages = "3168--3174", day = "30", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21897", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2011", } @Article{Lii:2011:APE, author = "Jenn-Huei Lii and Fu-Xing Liao and Ching-Han Hu", title = "Accurate prediction of the enthalpies of formation for xanthophylls", journal = j-J-COMPUT-CHEM, volume = "32", number = "15", pages = "3175--3187", day = "30", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21899", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Aug 2011", } @Article{Xu:2011:FAC, author = "Beisi Xu and Hujun Shen and Xiao Zhu and Guohui Li", title = "Fast and accurate computation schemes for evaluating vibrational entropy of proteins", journal = j-J-COMPUT-CHEM, volume = "32", number = "15", pages = "3188--3193", day = "30", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21900", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Aug 2011", } @Article{Grigoropoulos:2011:SEP, author = "Alexios Grigoropoulos and Robert K. Szilagyi", title = "In silico evaluation of proposed biosynthetic pathways for the unique dithiolate ligand of the {H}-cluster of {[FeFe]-hydrogenase}", journal = j-J-COMPUT-CHEM, volume = "32", number = "15", pages = "3194--3206", day = "30", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21901", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2011", } @Article{Kozlowski:2011:NIQ, author = "David Kozlowski and Julien Pilm{\'e}", title = "New insights in quantum chemical topology studies using numerical grid-based analyses", journal = j-J-COMPUT-CHEM, volume = "32", number = "15", pages = "3207--3217", day = "30", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21903", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Aug 2011", } @Article{Chai:2011:DFT, author = "Shuo Chai and Shu-Hao Wen and Jin-Dou Huang and Ke-Li Han", title = "Density functional theory study on electron and hole transport properties of organic pentacene derivatives with electron-withdrawing substituent", journal = j-J-COMPUT-CHEM, volume = "32", number = "15", pages = "3218--3225", day = "30", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21904", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Aug 2011", } @Article{Shin:2011:LPL, author = "Woong-Hee Shin and Lim Heo and Juyong Lee and Junsu Ko and Chaok Seok and Jooyoung Lee", title = "{LigDockCSA}: {Protein--ligand} docking using conformational space annealing", journal = j-J-COMPUT-CHEM, volume = "32", number = "15", pages = "3226--3232", day = "30", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21905", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Aug 2011", } @Article{Qi:2011:UHC, author = "Zhao-Hui Qi and Ling Li and Xiao-Qin Qi", title = "Using {Huffman} coding method to visualize and analyze {DNA} sequences", journal = j-J-COMPUT-CHEM, volume = "32", number = "15", pages = "3233--3240", day = "30", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21906", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2011", } @Article{Xu:2011:QSS, author = "Jie Xu and Lei Wang and Luoxin Wang and Xiaolin Shen and Weilin Xu", title = "{QSPR} study of {Setschenow} constants of organic compounds using {MLR}, {ANN}, and {SVM} analyses", journal = j-J-COMPUT-CHEM, volume = "32", number = "15", pages = "3241--3252", day = "30", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21907", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Aug 2011", } @Article{Steinbrecher:2011:SCP, author = "Thomas Steinbrecher and InSuk Joung and David A. Case", title = "Soft-core potentials in thermodynamic integration: {Comparing} one- and two-step transformations", journal = j-J-COMPUT-CHEM, volume = "32", number = "15", pages = "3253--3263", day = "30", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21909", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Aug 2011", } @Article{Wang:2011:IBF, author = "Fengting T. Wang and Lei Chen and Chuanjin J. Tian and Yan Meng and Zhigang G. Wang and Ruiqin Q. Zhang and Mingxing X. Jin and Ping Zhang and Dajun J. Ding", title = "Interactions between free radicals and a graphene fragment: {Physical} versus chemical bonding, charge transfer, and deformation", journal = j-J-COMPUT-CHEM, volume = "32", number = "15", pages = "3264--3268", day = "30", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21910", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2011", } @Article{Song:2011:SLR, author = "Jong-Won Song and Daoling Peng and Kimihiko Hirao", title = "A semiempirical long-range corrected exchange correlation functional including a short-range {Gaussian} attenuation {(LCgau-B97)}", journal = j-J-COMPUT-CHEM, volume = "32", number = "15", pages = "3269--3275", day = "30", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21912", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2011", } @Article{Sun:2011:TSC, author = "Keju Sun and Masanori Kohyama and Shingo Tanaka and Seiji Takeda", title = "A theoretical study of {CO} adsorption on gold by {H{\"u}ckel} theory and density functional theory calculations", journal = j-J-COMPUT-CHEM, volume = "32", number = "15", pages = "3276--3282", day = "30", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21913", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2011", } @Article{Elking:2011:FFM, author = "Dennis M. Elking and Lalith Perera and Robert Duke and Thomas Darden and Lee G. Pedersen", title = "A finite field method for calculating molecular polarizability tensors for arbitrary multipole rank", journal = j-J-COMPUT-CHEM, volume = "32", number = "15", pages = "3283--3295", day = "30", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21914", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Aug 2011", } @Article{Li:2011:IBH, author = "Qingzhong Li and Ran Li and Zhenbo Liu and Wenzuo Li and Jianbo Cheng", title = "Interplay between halogen bond and lithium bond in {MCN--LiCN--XCCH (M = H, Li, and Na; X = Cl, Br, and I)} complex: The enhancement of halogen bond by a lithium bond", journal = j-J-COMPUT-CHEM, volume = "32", number = "15", pages = "3296--3303", day = "30", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21916", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2011", } @Article{Baker:2011:EPA, author = "Jon Baker and Krzysztof Wolinski", title = "An efficient parallel algorithm for the calculation of unrestricted canonical {MP2} energies", journal = j-J-COMPUT-CHEM, volume = "32", number = "15", pages = "3304--3312", day = "30", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21924", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Aug 2011", } @Article{Wang:2011:TIE, author = "Jing Wang and Jian Meng and Zhijian Wu", title = "Theoretical insights on the electron doping and {Curie} temperature in {La}-doped {Sr$_2$CrWO$_6$}", journal = j-J-COMPUT-CHEM, volume = "32", number = "15", pages = "3313--3318", day = "30", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21928", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Aug 2011", } @Article{Sunda:2011:MDS, author = "Anurag Prakash Sunda and Arun Venkatnathan", title = "Molecular dynamics simulations of triflic acid and triflate ion\slash water mixtures: a proton conducting electrolytic component in fuel cells", journal = j-J-COMPUT-CHEM, volume = "32", number = "15", pages = "3319--3328", day = "30", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21929", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Aug 2011", } @Article{Bannerman:2011:DFG, author = "M. N. Bannerman and R. Sargant and L. Lue", title = "{DynamO}: a free {$ O(N) $} general event-driven molecular dynamics simulator", journal = j-J-COMPUT-CHEM, volume = "32", number = "15", pages = "3329--3338", day = "30", month = nov, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21915", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:36 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", keywords = "fast multipole method", onlinedate = "29 Aug 2011", } @Article{Zhong:2011:SPA, author = "Yang Zhong and Brad A. Bauer and Sandeep Patel", title = "Solvation properties of {$N$}-acetyl-$ \beta $-glucosamine: {Molecular} dynamics study incorporating electrostatic polarization", journal = j-J-COMPUT-CHEM, volume = "32", number = "16", pages = "3339--3353", month = dec, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21873", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2011", } @Article{Izanloo:2011:DDD, author = "C. Izanloo and G. A. Parsafar and H. Abroshan and H. Akbarzadeh", title = "Denaturation of {Drew--Dickerson DNA} in a high salt concentration medium: {Molecular} dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "32", number = "16", pages = "3354--3361", month = dec, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21908", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Sep 2011", } @Article{Czajlik:2011:LPB, author = "Andr{\'a}s Czajlik and Ilona Hud{\'a}ky and Andr{\'a}s Perczel", title = "Local protein backbone folds determined by calculated {NMR} chemical shifts", journal = j-J-COMPUT-CHEM, volume = "32", number = "16", pages = "3362--3382", month = dec, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21911", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Sep 2011", } @Article{DaSilva:2011:CHB, author = "J{\'u}lio C. S. {Da Silva} and Willian R. Rocha", title = "{C\bond{}H} bond activation of methane in aqueous solution: a hybrid quantum mechanical\slash effective fragment potential study", journal = j-J-COMPUT-CHEM, volume = "32", number = "16", pages = "3383--3392", month = dec, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21917", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Sep 2011", } @Article{Dai:2011:IPS, author = "Qi Dai and Li Wu and Lihua Li", title = "Improving protein structural class prediction using novel combined sequence information and predicted secondary structural features", journal = j-J-COMPUT-CHEM, volume = "32", number = "16", pages = "3393--3398", month = dec, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21918", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Sep 2011", } @Article{Yeh:2011:DFT, author = "Kuan-Yu Yeh and Michael J. Janik", title = "Density functional theory-based electrochemical models for the oxygen reduction reaction: {Comparison} of modeling approaches for electric field and solvent effects", journal = j-J-COMPUT-CHEM, volume = "32", number = "16", pages = "3399--3408", month = dec, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21919", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2011", } @Article{Lin:2011:SSO, author = "Ren-Jie Lin and Soonmin Jang and Chen-Chang Wu and Ya-Ling Liu and Feng-Yin Li", title = "Site specificity of {OH $ \alpha $-H} abstraction reaction for a $ \beta $-hairpin peptide: an ab initio study", journal = j-J-COMPUT-CHEM, volume = "32", number = "16", pages = "3409--3422", month = dec, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21920", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2011", } @Article{Knight:2011:AEI, author = "Jennifer L. Knight and Charles L. {Brooks III}", title = "Applying efficient implicit nongeometric constraints in alchemical free energy simulations", journal = j-J-COMPUT-CHEM, volume = "32", number = "16", pages = "3423--3432", month = dec, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21921", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Sep 2011", } @Article{Leis:2011:EIR, author = "Simon Leis and Martin Zacharias", title = "Efficient inclusion of receptor flexibility in grid-based protein--ligand docking*", journal = j-J-COMPUT-CHEM, volume = "32", number = "16", pages = "3433--3439", month = dec, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21923", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Sep 2011", } @Article{Yang:2011:TSG, author = "Hua-Qing Yang and Chang-Wei Hu and Chao Gao and Meng-Yao Yang and Fang-Ming Li and Cai-Qin Li and Xiang-Yuan Li", title = "Theoretical study on the gas-phase reaction mechanism between palladium monoxide and methane", journal = j-J-COMPUT-CHEM, volume = "32", number = "16", pages = "3440--3455", month = dec, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21926", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Sep 2011", } @Article{Meisner:2011:KIE, author = "Jan Meisner and Judith B. Rommel and Johannes K{\"a}stner", title = "Kinetic isotope effects calculated with the instanton method", journal = j-J-COMPUT-CHEM, volume = "32", number = "16", pages = "3456--3463", month = dec, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21930", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2011", } @Article{Jaillet:2011:RTC, author = "L{\'e}onard Jaillet and Francesc J. Corcho and Juan-Jes{\'u}s P{\'e}rez and Juan Cort{\'e}s", title = "Randomized tree construction algorithm to explore energy landscapes", journal = j-J-COMPUT-CHEM, volume = "32", number = "16", pages = "3464--3474", month = dec, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21931", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Sep 2011", } @Article{Liu:2011:TDS, author = "Yu-Fang Liu and Da-Peng Yang and De-Heng Shi and Jin-Feng Sun", title = "A {TD-DFT} study on the hydrogen bonding of three esculetin complexes in electronically excited states: {Strengthening} and weakening", journal = j-J-COMPUT-CHEM, volume = "32", number = "16", pages = "3475--3484", month = dec, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21932", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Sep 2011", } @Article{Vanfleteren:2011:FDM, author = "Diederik Vanfleteren and Dieter Ghillemijn and Dimitri {Van Neck} and Patrick Bultinck and Michel Waroquier and Paul W. Ayers", title = "Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-{I} partitioning of the electron density", journal = j-J-COMPUT-CHEM, volume = "32", number = "16", pages = "3485--3496", month = dec, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21933", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Sep 2011", } @Article{Jadraque:2011:CTP, author = "Maria Jadraque and Margarita Martin", title = "Charge-transfer processes in the assembly of {Si$_n$ O$_m$} neutral clusters", journal = j-J-COMPUT-CHEM, volume = "32", number = "16", pages = "3497--3504", month = dec, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21934", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Sep 2011", } @Article{Wang:2011:AMD, author = "Junmei Wang and Tingjun Hou", title = "Application of molecular dynamics simulations in molecular property prediction {II}: {Diffusion} coefficient", journal = j-J-COMPUT-CHEM, volume = "32", number = "16", pages = "3505--3519", month = dec, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21939", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Sep 2011", } @Article{Han:2011:NQD, author = "Boran Han and Yujun Zheng", title = "Nonadiabatic quantum dynamics in {O($^3$P) + H$_2$ $ \rightarrow $ OH + H}: a revisited study", journal = j-J-COMPUT-CHEM, volume = "32", number = "16", pages = "3520--3525", month = dec, year = "2011", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21940", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 29 14:55:37 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Sep 2011", } @Article{Laref:2012:TBM, author = "A. Laref", title = "Tight-binding molecular dynamics simulation of {ZnSe} liquid within the local environment dependence", journal = j-J-COMPUT-CHEM, volume = "33", number = "1", pages = "1--10", day = "5", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21935", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Sep 2011", } @Article{Wang:2012:SBC, author = "Chengqi Wang and Lili Xi and Shuyan Li and Huanxiang Liu and Xiaojun Yao", title = "A sequence-based computational model for the prediction of the solvent accessible surface area for $ \alpha $-helix and $ \beta $-barrel transmembrane residues", journal = j-J-COMPUT-CHEM, volume = "33", number = "1", pages = "11--17", day = "5", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21936", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Sep 2011", } @Article{Du:2012:ESP, author = "Xiang Po Du and Veng Cheong Lo and Yuan Xu Wang", title = "The effect of structure and phase transformation on the mechanical properties of {Re$_2$N} and the stability of {Mn$_2$N}", journal = j-J-COMPUT-CHEM, volume = "33", number = "1", pages = "18--24", day = "5", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21937", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Sep 2011", } @Article{Buelens:2012:LSS, author = "Floris P. Buelens and Helmut Grubm{\"u}ller", title = "Linear-scaling soft-core scheme for alchemical free energy calculations", journal = j-J-COMPUT-CHEM, volume = "33", number = "1", pages = "25--33", day = "5", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21938", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Sep 2011", } @Article{Zhang:2012:IRE, author = "Hongjiang Zhang and Jean-Paul Malrieu and Haibo Ma and Jing Ma", title = "Implementation of renormalized excitonic method at ab initio level", journal = j-J-COMPUT-CHEM, volume = "33", number = "1", pages = "34--43", day = "5", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21941", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Sep 2011", } @Article{Purushotham:2012:CIC, author = "Uppula Purushotham and Dolly Vijay and G. Narahari Sastry", title = "A computational investigation and the conformational analysis of dimers, anions, cations, and zwitterions of {L}-phenylalanine", journal = j-J-COMPUT-CHEM, volume = "33", number = "1", pages = "44--59", day = "5", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21942", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Sep 2011", } @Article{Ootani:2012:IMD, author = "Yusuke Ootani and Tetsuya Taketsugu", title = "Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules", journal = j-J-COMPUT-CHEM, volume = "33", number = "1", pages = "60--65", day = "5", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21943", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Sep 2011", } @Article{Wang:2012:HAR, author = "Li Wang and Yanjie Li and Hongqing He and Jinglai Zhang", title = "Hydrogen abstraction reactions of {OH} radicals with {CH$_3$CH$_2$CH$_2$Cl} and {CH$_3$CHClCH$_3$}: a mechanistic and kinetic study", journal = j-J-COMPUT-CHEM, volume = "33", number = "1", pages = "66--75", day = "5", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21944", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Sep 2011", } @Article{Gonnet:2012:PVL, author = "Pedro Gonnet", title = "Pairwise {Verlet} lists: {Combining} cell lists and {Verlet} lists to improve memory locality and parallelism", journal = j-J-COMPUT-CHEM, volume = "33", number = "1", pages = "76--81", day = "5", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21945", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Sep 2011", } @Article{Li:2012:FPI, author = "Hongping Li and Shuhui Lv and Yijia Bai and Yanjie Xia and Xiaojuan Liu and Jian Meng", title = "First-principle investigation of magnetic coupling mechanism in hypothesized {A}-site-ordered perovskite {YMn$_3$Sc$_4$O$_{12}$}", journal = j-J-COMPUT-CHEM, volume = "33", number = "1", pages = "82--87", day = "5", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21946", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Oct 2011", } @Article{Yan:2012:ESL, author = "Yu Li Yan and Yuan Xu Wang", title = "Electronic structure and low temperature thermoelectric properties of {In$_{24}$M$_8$O$_{48}$ (M = Ge$^{4+}$, Sn$^{4+}$, Ti$^{4+}$, and Zr$^{4+}$ )}", journal = j-J-COMPUT-CHEM, volume = "33", number = "1", pages = "88--92", day = "5", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21947", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Sep 2011", } @Article{Guo:2012:ICS, author = "Xu-Geng Guo and Jing-Lai Zhang and Yuan Zhao", title = "Ab initio characterization of size dependence of electronic spectra for linear anionic carbon clusters {C$_n^-$} ($ n = 4 $--$ 17 $ )", journal = j-J-COMPUT-CHEM, volume = "33", number = "1", pages = "93--102", day = "5", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21948", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Oct 2011", } @Article{Wu:2012:TIR, author = "Chi-Shiun Wu and Ming-Der Su", title = "Theoretical investigations of the reactivities of four-membered {N}-heterocyclic carbene analogues of the group 13 elements", journal = j-J-COMPUT-CHEM, volume = "33", number = "1", pages = "103--111", day = "5", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21949", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Oct 2011", } @Article{Orthaber:2012:OVS, author = "Andreas Orthaber and Alexander F. Sax and Kevin A. Francesconi", title = "Oxygen versus sulfur: {Structure} and reactivity of substituted arsine oxides and arsine sulfides", journal = j-J-COMPUT-CHEM, volume = "33", number = "1", pages = "112--117", day = "5", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21950", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:02 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Sep 2011", } @Article{Shahrokh:2012:QMD, author = "Kiumars Shahrokh and Anita Orendt and Garold S. Yost and Thomas E. {Cheatham III}", title = "Quantum mechanically derived {AMBER}-compatible heme parameters for various states of the cytochrome {P450} catalytic cycle", journal = j-J-COMPUT-CHEM, volume = "33", number = "2", pages = "119--133", day = "15", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21922", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Oct 2011", } @Article{Helmich:2012:SRM, author = "Benjamin Helmich and Marek Sierka", title = "Similarity recognition of molecular structures by optimal atomic matching and rotational superposition", journal = j-J-COMPUT-CHEM, volume = "33", number = "2", pages = "134--140", day = "15", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21925", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Oct 2011", } @Article{Lucas:2012:MDS, author = "Timothy R. Lucas and Brad A. Bauer and Joseph E. Davis and Sandeep Patel", title = "Molecular dynamics simulation of hydrated {DPPC} monolayers using charge equilibration force fields", journal = j-J-COMPUT-CHEM, volume = "33", number = "2", pages = "141--152", day = "15", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21927", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Oct 2011", } @Article{Du:2012:EFP, author = "Qi-Shi Du and Si-Yu Long and Jian-Zong Meng and Ri-Bo Huang", title = "Empirical formulation and parameterization of cation--$ \pi $ interactions for protein modeling", journal = j-J-COMPUT-CHEM, volume = "33", number = "2", pages = "153--162", day = "15", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21951", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Oct 2011", } @Article{Tang:2012:TMG, author = "Lingli Tang and Linwei Sai and Jijun Zhao and Ruifeng Qiu", title = "A topological method for global optimization of clusters: {Application} to {(TiO$_2$ )$_n$} ($ n = 1 $--$6$ )", journal = j-J-COMPUT-CHEM, volume = "33", number = "2", pages = "163--169", day = "15", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21953", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Oct 2011", } @Article{Wadnerkar:2012:VDP, author = "Nitin Wadnerkar and Vijayanand Kalamse and Shyi-Long Lee and Ajay Chaudhari", title = "Verification of {DFT}-predicted hydrogen storage capacity of {VC$_3$H$_3$} complex using molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "33", number = "2", pages = "170--174", day = "15", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21955", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Oct 2011", } @Article{Chaiwongwattana:2012:DMS, author = "Sermsiri Chaiwongwattana and Mayuree Phonyiem and Viwat Vchirawongkwin and Supakit Prueksaaroon and Kritsana Sagarik", title = "Dynamics and mechanism of structural diffusion in linear hydrogen bond", journal = j-J-COMPUT-CHEM, volume = "33", number = "2", pages = "175--188", day = "15", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21957", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2011", } @Article{Yesselman:2012:MAT, author = "Joseph D. Yesselman and Daniel J. Price and Jennifer L. Knight and Charles L. {Brooks III}", title = "{MATCH}: an atom-typing toolset for molecular mechanics force fields", journal = j-J-COMPUT-CHEM, volume = "33", number = "2", pages = "189--202", day = "15", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21963", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Nov 2011", } @Article{Zhang:2012:TSRa, author = "Hui Zhang and Liu Yang and Jing-Yao Liu and Ze-Sheng Li", title = "Theoretical study on the reaction {CX$_3$ + SiH(CH$_3$ )$_3$ (X = H, F)}", journal = j-J-COMPUT-CHEM, volume = "33", number = "2", pages = "203--210", day = "15", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21964", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Nov 2011", } @Article{Ma:2012:TIR, author = "Nana Ma and Chunguang Liu and Yongqing Qiu and Shiling Sun and Zhongmin Su", title = "Theoretical investigation on redox-switchable second-order nonlinear optical responses of push--pull {Cp*CoEt$_2$C$_2$B$_4$H$_3$}-expanded (metallo)porphyrins", journal = j-J-COMPUT-CHEM, volume = "33", number = "2", pages = "211--219", day = "15", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21966", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Nov 2011", } @Article{Gao:2012:MRN, author = "Jie Ying Gao and Cheng Hua Zhang and Mei Ming Luo and Chan Kyung Kim and Wei Chu and Ying Xue", title = "Mechanism for the reaction of 2-naphthol with {N}-methyl-{N}-phenyl-hydrazine suggested by the density functional theory investigations", journal = j-J-COMPUT-CHEM, volume = "33", number = "2", pages = "220--230", day = "15", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21967", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Nov 2011", } @Article{Wang:2012:EMA, author = "Jia-Nan Wang and Hong-Liang Xu and Shi-Ling Sun and Ting Gao and Hong-Zhi Li and Hui Li and Zhong-Min Su", title = "An effective method for accurate prediction of the first hyperpolarizability of alkalides", journal = j-J-COMPUT-CHEM, volume = "33", number = "2", pages = "231--236", day = "15", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21969", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Nov 2011", } @Article{Ihlenfeldt:2012:LEC, author = "Wolf-D. Ihlenfeldt", title = "Letters to the editor: Comment on the paper {``Indexing molecules with chemical graph identifiers' by Elisabeth Gregori-Puigjan{\'e}, Rut Garriga-Sust, and Jordi Mestres}", journal = j-J-COMPUT-CHEM, volume = "33", number = "2", pages = "237--237", day = "15", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21961", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Gregori-Puigjane:2011:IMC} and response \cite{Gregori-Puigjane:2012:LER}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Nov 2011", } @Article{Gregori-Puigjane:2012:LER, author = "Elisabet Gregori-Puigjan{\'e} and Rut Garriga-Sust and Jordi Mestres", title = "Letters to the Editor: Response to the comment by {Wolf Ihlenfeldt} on the paper {``Indexing molecules with chemical graph identifiers''}", journal = j-J-COMPUT-CHEM, volume = "33", number = "2", pages = "238--238", day = "15", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21960", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Gregori-Puigjane:2011:IMC,Ihlenfeldt:2012:LEC}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Nov 2011", } @Article{Fujimoto:2012:POE, author = "Hirofumi Fujimoto and Mariko Higuchi and Manabu Koike and Hirotaka Ode and Miroslav Pinak and Juraj Kotulic Bunta and Toshiyuki Nemoto and Takashi Sakudoh and Naoko Honda and Hideaki Maekawa and Kimiaki Saito and Kozo Tsuchida", title = "A possible overestimation of the effect of acetylation on lysine residues in {KQ} mutant analysis", journal = j-J-COMPUT-CHEM, volume = "33", number = "3", pages = "239--246", day = "30", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21956", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Nov 2011", } @Article{Ducere:2012:CCA, author = "Jean-Marie Duc{\'e}r{\'e} and Anne Hemeryck and Alain Est{\`e}ve and Mehdi Djafari Rouhani and Georges Landa and Philippe M{\'e}nini and Cyril Tropis and Andr{\'e} Maisonnat and Pierre Fau and Bruno Chaudret", title = "A computational chemist approach to gas sensors: {Modeling} the response of {SnO$_2$} to {CO}, {O$_2$}, and {H$_2$O Gases}", journal = j-J-COMPUT-CHEM, volume = "33", number = "3", pages = "247--258", day = "30", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21959", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Nov 2011", } @Article{Faraggi:2012:SXI, author = "Eshel Faraggi and Tuo Zhang and Yuedong Yang and Lukasz Kurgan and Yaoqi Zhou", title = "{SPINE X}: {Improving} protein secondary structure prediction by multistep learning coupled with prediction of solvent accessible surface area and backbone torsion angles", journal = j-J-COMPUT-CHEM, volume = "33", number = "3", pages = "259--267", day = "30", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21968", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Nov 2011", } @Article{Lettieri:2012:AMM, author = "Steven Lettieri and Daniel M. Zuckerman", title = "Accelerating molecular {Monte Carlo} simulations using distance and orientation-dependent energy tables: {Tuning} from atomistic accuracy to smoothed ``coarse-grained'' models", journal = j-J-COMPUT-CHEM, volume = "33", number = "3", pages = "268--275", day = "30", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21970", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Nov 2011", } @Article{Kadam:2012:NAM, author = "Shantanu Kadam and Kumar Vanka", title = "A new approximate method for the stochastic simulation of chemical systems: the representative reaction approach", journal = j-J-COMPUT-CHEM, volume = "33", number = "3", pages = "276--285", day = "30", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21971", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Nov 2011", } @Article{Mori:2012:ALS, author = "Takaharu Mori and Fumiko Ogushi and Yuji Sugita", title = "Analysis of lipid surface area in protein--membrane systems combining {Voronoi} tessellation and {Monte Carlo} integration methods", journal = j-J-COMPUT-CHEM, volume = "33", number = "3", pages = "286--293", day = "30", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21973", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Nov 2011", } @Article{deAngulo:2012:RCA, author = "V. Ruiz de Angulo and J. Cort{\'e}s and J. M. Porta", title = "{Rigid-CLL}: {Avoiding} constant-distance computations in cell linked-lists algorithms", journal = j-J-COMPUT-CHEM, volume = "33", number = "3", pages = "294--300", day = "30", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21974", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Nov 2011", } @Article{Li:2012:QMR, author = "Xue Li and Zheng Fu and Kenneth M. {Merz Jr.}", title = "{QM\slash MM} refinement and analysis of protein bound retinoic acid", journal = j-J-COMPUT-CHEM, volume = "33", number = "3", pages = "301--310", day = "30", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21978", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Nov 2011", } @Article{Liu:2012:SSH, author = "Xiao-Jing Liu and Ian Hamilton and Robert P. Krawczyk and Peter Schwerdtfeger", title = "The stability of small helical gold nanorods: a relativistic density functional study", journal = j-J-COMPUT-CHEM, volume = "33", number = "3", pages = "311--318", day = "30", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21980", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Nov 2011", } @Article{Kalugina:2012:TIE, author = "Yulia N. Kalugina and Victor N. Cherepanov and Mikhail A. Buldakov and Natalia Zvereva-Lo{\"e}te and Vincent Boudon", title = "Theoretical investigation of the ethylene dimer: {Interaction} energy and dipole moment", journal = j-J-COMPUT-CHEM, volume = "33", number = "3", pages = "319--330", day = "30", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21981", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Nov 2011", } @Article{Lee:2012:SNU, author = "Kyu Il Lee and Sunhwan Jo and Huan Rui and Bernhard Egwolf and Beno{\^\i}t Roux and Richard W. Pastor and Wonpil Im", title = "Software News and Updates: {Web} interface for {Brownian} dynamics simulation of ion transport and its applications to beta-barrel pores", journal = j-J-COMPUT-CHEM, volume = "33", number = "3", pages = "331--339", day = "30", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21952", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Nov 2011", } @Article{Kunz:2012:SNU, author = "Anna-Pitschna E. Kunz and Jane R. Allison and Daan P. Geerke and Bruno A. C. Horta and Philippe H. H{\"u}nenberger and Sereina Riniker and Nathan Schmid and Wilfred F. van Gunsteren", title = "Software News and Updates: New functionalities in the {GROMOS} biomolecular simulation software", journal = j-J-COMPUT-CHEM, volume = "33", number = "3", pages = "340--353", day = "30", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21954", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Nov 2011", } @Article{Bondesson:2012:EBS, author = "Laban Bondesson and Elias Rudberg and Yi Luo and Pawe{\l} Sa{\l}ek", title = "Erratum: {``Basis set dependence of solute--solvent interaction energy of benzene in water: a HF\slash DFT study''}", journal = j-J-COMPUT-CHEM, volume = "33", number = "3", pages = "354--354", day = "30", month = jan, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21977", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Bondesson:2008:BSD}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Nov 2011", remark = "Correction applied to author line in online article.", } @Article{Honigmann:2012:CCI, author = "Michael Honigmann and Robert J. Buenker and Heinz-Peter Liebermann", title = "Complex configuration interaction calculations of the cross section for the dissociative electron attachment process {$ e^- $ + F$_2$ $ \rightarrow $ F $ \rightarrow $ F + F$^-$} using the complex basis function method", journal = j-J-COMPUT-CHEM, volume = "33", number = "4", pages = "355--362", day = "5", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21958", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Dec 2011", } @Article{Meier:2012:EVF, author = "Katharina Meier and Walter Thiel and Wilfred F. van Gunsteren", title = "On the effect of a variation of the force field, spatial boundary condition and size of the {QM} region in {QM\slash MM MD} simulations", journal = j-J-COMPUT-CHEM, volume = "33", number = "4", pages = "363--378", day = "5", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21962", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Dec 2011", } @Article{Liu:2012:DEI, author = "Cui Liu and Dong-Xia Zhao and Zhong-Zhi Yang", title = "Direct evaluation of individual hydrogen bond energy in situ in intra- and intermolecular multiple hydrogen bonds system", journal = j-J-COMPUT-CHEM, volume = "33", number = "4", pages = "379--390", day = "5", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21975", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 2011", } @Article{Logsdail:2012:DON, author = "Andrew J. Logsdail and Z. Y. Li and Roy L. Johnston", title = "Development and optimization of a novel genetic algorithm for identifying nanoclusters from scanning transmission electron microscopy images", journal = j-J-COMPUT-CHEM, volume = "33", number = "4", pages = "391--400", day = "5", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21976", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Nov 2011", } @Article{Yu:2012:IDC, author = "Feng Yu", title = "Ab initio direct classical trajectory investigation on the {S$_N$2} reaction of {F$^-$} with {NH$_2$F}: {Nonstatistical} central barrier recrossing dynamics", journal = j-J-COMPUT-CHEM, volume = "33", number = "4", pages = "401--405", day = "5", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21979", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Nov 2011", } @Article{Lundberg:2012:UCB, author = "Marcus Lundberg", title = "Understanding cross-boundary events in {ONIOM QM:QM'} calculations", journal = j-J-COMPUT-CHEM, volume = "33", number = "4", pages = "406--415", day = "5", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21982", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Nov 2011", } @Article{Gutsev:2012:SPA, author = "Gennady L. Gutsev and Charles A. Weatherford and Lewis E. Johnson and Purusottam Jena", title = "Structure and properties of the aluminum borates {Al(BO$_2$ )$_n$} and {Al(BO$_2$ )$_n^-$}, ($ n = 1 $--$4$ )", journal = j-J-COMPUT-CHEM, volume = "33", number = "4", pages = "416--424", day = "5", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21984", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Nov 2011", } @Article{Pan:2012:CSH, author = "Sudip Pan and Santanab Giri and Pratim K. Chattaraj", title = "A computational study on the hydrogen adsorption capacity of various lithium-doped boron hydrides", journal = j-J-COMPUT-CHEM, volume = "33", number = "4", pages = "425--434", day = "5", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21985", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Nov 2011", } @Article{Vardi-Kilshtain:2012:PIC, author = "Alexandra Vardi-Kilshtain and Asaf Azuri and Dan Thomas Major", title = "Path-integral calculations of heavy atom kinetic isotope effects in condensed phase reactions using higher-order {Trotter} factorizations", journal = j-J-COMPUT-CHEM, volume = "33", number = "4", pages = "435--441", day = "5", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21986", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Nov 2011", } @Article{Marques:2012:UBB, author = "J. M. C. Marques and A. A. C. C. Pais and P. E. Abreu", title = "On the use of big-bang method to generate low-energy structures of atomic clusters modeled with pair potentials of different ranges", journal = j-J-COMPUT-CHEM, volume = "33", number = "4", pages = "442--452", day = "5", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21987", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Dec 2011", } @Article{Zhu:2012:CEE, author = "Fangqiang Zhu and Gerhard Hummer", title = "Convergence and error estimation in free energy calculations using the weighted histogram analysis method", journal = j-J-COMPUT-CHEM, volume = "33", number = "4", pages = "453--465", day = "5", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21989", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Nov 2011", } @Article{Tian:2012:MNO, author = "Wei Quan Tian", title = "Modeling nonlinear optics of nanosystems with sum-over-states model", journal = j-J-COMPUT-CHEM, volume = "33", number = "4", pages = "466--470", day = "5", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21992", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Dec 2011", } @Article{Berenger:2012:SNU, author = "Francois Berenger and Rojan Shrestha and Yong Zhou and David Simoncini and Kam Y. J. Zhang", title = "Software News and Updates: {Durandal}: Fast exact clustering of protein decoys", journal = j-J-COMPUT-CHEM, volume = "33", number = "4", pages = "471--474", day = "5", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21988", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:03 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Nov 2011", } @Article{Rao:2012:TKL, author = "Francesco Rao and Martin Spichty", title = "Thermodynamics and kinetics of large-time-step molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "33", number = "5", pages = "475--483", day = "15", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21990", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Dec 2011", } @Article{Li:2012:TCA, author = "Bu-Tong Li and Lu-Lin Li and Hai-Shun Wu", title = "Theoretical calculation about the valence and {Rydberg} excited states of hydrogen cyanide", journal = j-J-COMPUT-CHEM, volume = "33", number = "5", pages = "484--489", day = "15", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21991", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Nov 2011", } @Article{Sun:2012:IPM, author = "Wenming Sun and Yuxiang Bu and Yixuan Wang", title = "Interaction and protection mechanism between {li@C$_{60}$} and nucleic acid bases {(NABs)}: {Performance} of {PM6-DH2} on noncovalent interaction of {NABs-Li@C60}", journal = j-J-COMPUT-CHEM, volume = "33", number = "5", pages = "490--501", day = "15", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22881", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 2011", } @Article{Avaltroni:2012:ICL, author = "Fabrice Avaltroni and Clemence Corminboeuf", title = "Identifying clusters as low-lying minima --- efficiency of stochastic and genetic algorithms using inexpensive electronic structure levels", journal = j-J-COMPUT-CHEM, volume = "33", number = "5", pages = "502--508", day = "15", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22882", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Dec 2011", } @Article{Fernandez:2012:AER, author = "Israel Fern{\'a}ndez and F. Matthias Bickelhaupt", title = "{Alder-ene} reaction: {Aromaticity} and activation-strain analysis", journal = j-J-COMPUT-CHEM, volume = "33", number = "5", pages = "509--516", day = "15", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22877", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2011", } @Article{Zhang:2012:REFa, author = "Shuming Zhang", title = "A reliable and efficient first principles-based method for predicting {pK$_a$} values. {III}. {Adding} explicit water molecules: {Can} the theoretical slope be reproduced and {pK$_a$} values predicted more accurately?", journal = j-J-COMPUT-CHEM, volume = "33", number = "5", pages = "517--526", day = "15", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22886", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Dec 2011", } @Article{Xue:2012:MMH, author = "Weiwei Xue and Huanxiang Liu and Xiaojun Yao", title = "Molecular mechanism of {HIV-1} integrase--{vDNA} interactions and strand transfer inhibitor action: a molecular modeling perspective", journal = j-J-COMPUT-CHEM, volume = "33", number = "5", pages = "527--536", day = "15", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22887", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Dec 2011", } @Article{Dong:2012:BCE, author = "Hua Dong and Bo-Zhen Chen and Ming-Bao Huang and Roland Lindh", title = "The {Bergman} cyclizations of the enediyne and its {N}-substituted analogs using multiconfigurational second-order perturbation theory", journal = j-J-COMPUT-CHEM, volume = "33", number = "5", pages = "537--549", day = "15", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22889", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Dec 2011", } @Article{Chiba:2012:EPL, author = "Shuntaro Chiba and Yuich Harano and Roland Roth and Masahiro Kinoshita and Minoru Sakurai", title = "Evaluation of protein-ligand binding free energy focused on its entropic components", journal = j-J-COMPUT-CHEM, volume = "33", number = "5", pages = "550--560", day = "15", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22891", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See erratum \cite{Chiba:2012:EEP}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Dec 2011", } @Article{Costanzi:2012:SSA, author = "Stefano Costanzi and Santiago Vilar", title = "{In Silico} screening for agonists and blockers of the $ \beta_2 $ adrenergic receptor: Implications of inactive and activated state structures", journal = j-J-COMPUT-CHEM, volume = "33", number = "5", pages = "561--572", day = "15", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22893", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Dec 2011", } @Article{Geppert:2012:VSC, author = "Tim Geppert and Felix Reisen and Max Pillong and Volker H{\"a}hnke and Yusuf Tanrikulu and Christian P. Koch and Anna Maria Perna and Tatiana Batista Perez and Petra Schneider and Gisbert Schneider", title = "Virtual screening for compounds that mimic protein--protein interface epitopes", journal = j-J-COMPUT-CHEM, volume = "33", number = "5", pages = "573--579", day = "15", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22894", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Dec 2011", } @Article{Lu:2012:SNU, author = "Tian Lu and Feiwu Chen", title = "Software News and Updates: {Multiwfn}: a multifunctional wavefunction analyzer", journal = j-J-COMPUT-CHEM, volume = "33", number = "5", pages = "580--592", day = "15", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22885", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Dec 2011", } @Article{Heringer:2012:EAE, author = "D. Heringer and T. A. Niehaus and M. Wanko and Th. Frauenheim", title = "Erratum: {``Analytical excited state forces for the time-dependent density-functional tight-binding method'' [J. Comp. Chem. {\bf 28}, 2589]}", journal = j-J-COMPUT-CHEM, volume = "33", number = "5", pages = "593--593", day = "15", month = feb, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22916", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Heringer:2007:AES}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Dec 2011", } @Article{Liang:2012:DFS, author = "Jun-Xi Liang and Zhi-Yuan Geng and Yong-Cheng Wang", title = "Density functional study of {S$_N$2} substitution reactions for {CH$_3$Cl + CX$^1$X$^{2 \bullet -}$ (X$^1$ X$^2$ = HH, HF, HCl, HBr, HI, FF, ClCl, BrBr, and II)}", journal = j-J-COMPUT-CHEM, volume = "33", number = "6", pages = "595--606", day = "5", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21972", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jan 2012", } @Article{Barbault:2012:IPB, author = "Florent Barbault and Fran{\c{c}}ois Maurel", title = "Is inhibition process better described with {MD(QM\slash MM)} simulations? {The} case of urokinase type plasminogen activator inhibitors", journal = j-J-COMPUT-CHEM, volume = "33", number = "6", pages = "607--616", day = "5", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21983", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jan 2012", } @Article{Deshmukh:2012:TSE, author = "Milind M. Deshmukh and Shigeyoshi Sakaki", title = "Two-step evaluation of binding energy and potential energy surface of {van der Waals} complexes", journal = j-J-COMPUT-CHEM, volume = "33", number = "6", pages = "617--628", day = "5", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21993", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jan 2012", } @Article{Neogi:2012:SSW, author = "Soumya Ganguly Neogi and Pinaki Chaudhury", title = "Structure and spectroscopy of water-fluoride microclusters: a combined genetic algorithm and {DFT}-based study", journal = j-J-COMPUT-CHEM, volume = "33", number = "6", pages = "629--639", day = "5", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21994", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Dec 2011", } @Article{Hansen:2012:AED, author = "Niels Hansen and Jo{\v{z}}ica Dolenc and Matthias Knecht and Sereina Riniker and Wilfred F. van Gunsteren", title = "Assessment of enveloping distribution sampling to calculate relative free enthalpies of binding for eight netropsin--{DNA} duplex complexes in aqueous solution", journal = j-J-COMPUT-CHEM, volume = "33", number = "6", pages = "640--651", day = "5", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22879", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2012", } @Article{Kaukonen:2012:LJP, author = "M. Kaukonen and A. Gulans and P. Havu and E. Kauppinen", title = "{Lennard-Jones} parameters for small diameter carbon nanotubes and water for molecular mechanics simulations from {van der Waals} density functional calculations", journal = j-J-COMPUT-CHEM, volume = "33", number = "6", pages = "652--658", day = "5", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22884", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2012", } @Article{Gao:2012:AFE, author = "Cen Gao and J. Martin Herold and Dmitri Kireev", title = "Assessment of free energy predictors for ligand binding to a methyllysine histone code reader", journal = j-J-COMPUT-CHEM, volume = "33", number = "6", pages = "659--665", day = "5", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22888", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Dec 2011", } @Article{Li:2012:TIT, author = "Jinliang Li and Zhenzhen Zhao and Cui Yu and Hongbo Wang and Jianwei Zhao", title = "Theoretical investigation on the transportation behavior of molecular wires with redox reaction", journal = j-J-COMPUT-CHEM, volume = "33", number = "6", pages = "666--672", day = "5", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22895", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jan 2012", } @Article{Laref:2012:ESX, author = "A. Laref and S. Laref and S. Bin-Omran", title = "Electronic structure, {X}-ray absorption, and optical spectroscopy of {LaCoO$_3$} in the ground-state and excited-states", journal = j-J-COMPUT-CHEM, volume = "33", number = "6", pages = "673--684", day = "5", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22896", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Dec 2011", } @Article{Zhang:2012:TSRb, author = "Hui Zhang and Yang Liu and Jing-Yao Liu and Ze-Sheng Li", title = "Theoretical study and rate constants calculation for the reactions {X + CF$_3$CH$_2$OCF$_3$ (X = F, Cl, Br)}", journal = j-J-COMPUT-CHEM, volume = "33", number = "6", pages = "685--690", day = "5", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22897", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Dec 2011", } @Article{Rezac:2012:EPP, author = "Jan {\v{R}}ez{\'a}{\v{c}} and Kevin E. Riley and Pavel Hobza", title = "Evaluation of the performance of post-{Hartree--Fock} methods in terms of intermolecular distance in noncovalent complexes", journal = j-J-COMPUT-CHEM, volume = "33", number = "6", pages = "691--694", day = "5", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22899", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Dec 2011", } @Article{Tonigold:2012:DIW, author = "Katrin Tonigold and Axel Gro{\ss}", title = "Dispersive interactions in water bilayers at metallic surfaces: a comparison of the {PBE} and {RPBE} functional including semiempirical dispersion corrections", journal = j-J-COMPUT-CHEM, volume = "33", number = "6", pages = "695--701", day = "5", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22900", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2012", } @Article{Randic:2012:VES, author = "M. Randi{\'c}", title = "{Very Efficient Search for Protein Alignment} --- {VESPA}", journal = j-J-COMPUT-CHEM, volume = "33", number = "6", pages = "702--707", day = "5", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22903", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Dec 2011", } @Article{Rampino:2012:SNU, author = "Sergio Rampino and Noelia Faginas Lago and Antonio Lagan{\`a} and Fermin Huarte-Larra{\~n}aga", title = "Software News and Updates: An extension of the grid empowered molecular simulator to quantum reactive scattering", journal = j-J-COMPUT-CHEM, volume = "33", number = "6", pages = "708--714", day = "5", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22878", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Dec 2011", } @Article{Zhang:2012:RMC, author = "Wenjing Zhang and Yanyan Zhu and Donghui Wei and Mingsheng Tang", title = "Reviews: Mechanisms of the cascade synthesis of substituted 4-amino-1,2,4-triazol-3-one from huisgen zwitterion and aldehyde hydrazone: a {DFT} study", journal = j-J-COMPUT-CHEM, volume = "33", number = "7", pages = "715--722", day = "15", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22906", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jan 2012", } @Article{Lasinski:2012:RPI, author = "Michael E. Lasinski and Nichols A. Romero and Shawn T. Brown and Jean-Philippe Blaudeau", title = "Recent performance improvements to the {DFT} and {TDDFT} in {GAMESS}", journal = j-J-COMPUT-CHEM, volume = "33", number = "7", pages = "723--731", day = "15", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22890", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jan 2012", } @Article{Beheshti:2012:HTO, author = "Abolghasem Beheshti and Siavash Riahi and Mohammad Reza Ganjali and Parviz Norouzi", title = "Highlighting and trying to overcome a serious drawback with {QSPR} studies; data collection in different experimental conditions (mixed-{QSPR})", journal = j-J-COMPUT-CHEM, volume = "33", number = "7", pages = "732--747", day = "15", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22892", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jan 2012", } @Article{Andres:2012:NRC, author = "J. Andr{\'e}s and S. Berski and L. R. Domingo and P. Gonz{\'a}lez-Navarrete", title = "Nature of the ring-closure process along the rearrangement of octa-1,3,5,7-tetraene to cycloocta-1,3,5-triene from the perspective of the electron localization function and catastrophe theory", journal = j-J-COMPUT-CHEM, volume = "33", number = "7", pages = "748--756", day = "15", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22898", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Dec 2011", } @Article{Hess:2012:FPK, author = "Franziska Hess and Attila Farkas and Ari P. Seitsonen and Herbert Over", title = "``First-Principles'' kinetic {Monte Carlo} simulations revisited: {CO} oxidation over {RuO$_2$}(110)", journal = j-J-COMPUT-CHEM, volume = "33", number = "7", pages = "757--766", day = "15", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22902", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jan 2012", } @Article{Sladek:2012:ICS, author = "Vladim{\'\i}r Sl{\'a}dek and Vladim{\'\i}r Luke{\v{s}} and Michal Il{\v{c}}in and Stanislav Biskupi{\v{c}}", title = "Ab initio calculation of structure and transport properties of {He\ldots{}X (X = Zn, Cd, Hg) van der Waals} complexes", journal = j-J-COMPUT-CHEM, volume = "33", number = "7", pages = "767--778", day = "15", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22904", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jan 2012", } @Article{Bosson:2012:IQC, author = "M{\"a}el Bosson and Caroline Richard and Antoine Plet and Sergei Grudinin and Stephane Redon", title = "Interactive quantum chemistry: a divide-and-conquer {ASED-MO} method", journal = j-J-COMPUT-CHEM, volume = "33", number = "7", pages = "779--790", day = "15", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22905", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2012", } @Article{Koppole:2012:DRP, author = "Sampath Koppole and Michael Schaefer", title = "A discriminative {Ramachandran} potential of mean force aimed at minimizing secondary structure bias", journal = j-J-COMPUT-CHEM, volume = "33", number = "7", pages = "791--799", day = "15", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22908", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jan 2012", } @Article{Tai:2012:EST, author = "Truong Ba Tai and Minh Tho Nguyen", title = "Electronic structure and thermochemical properties of silicon-doped lithium clusters {Li$_n$Si$^{0 \slash +}$, $ n = 1 $--$8$}: New insights on their stability", journal = j-J-COMPUT-CHEM, volume = "33", number = "7", pages = "800--809", day = "15", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22911", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jan 2012", } @Article{Plessow:2012:SNU, author = "Philipp Plessow and Florian Weigend", title = "Software News and Updates: Seminumerical calculation of the {Hartree--Fock} exchange matrix: {Application} to two-component procedures and efficient evaluation of local hybrid density functionals", journal = j-J-COMPUT-CHEM, volume = "33", number = "7", pages = "810--816", day = "15", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22901", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:04 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2012", } @Article{Gu:2012:SEP, author = "Jiande Gu and Jing Wang and Yaoming Xie and Jerzy Leszczynski and Henry F. {Schaefer III}", title = "Structural and electronic property responses to the arsenic\slash phosphorus exchange in {GC}-related {DNA} of the {$B$}-form", journal = j-J-COMPUT-CHEM, volume = "33", number = "8", pages = "817--821", day = "30", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22880", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2012", } @Article{Erba:2012:EEM, author = "Alessandro Erba and Cesare Pisani", title = "Evaluation of the electron momentum density of crystalline systems from ab initio linear combination of atomic orbitals calculations", journal = j-J-COMPUT-CHEM, volume = "33", number = "8", pages = "822--831", day = "30", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22907", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jan 2012", } @Article{Vorobjev:2012:PMF, author = "Yury N. Vorobjev", title = "Potential of mean force of water--proton bath and molecular dynamic simulation of proteins at constant {pH}", journal = j-J-COMPUT-CHEM, volume = "33", number = "8", pages = "832--842", day = "30", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22909", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jan 2012", } @Article{Chakraborty:2012:VNL, author = "Debashree Chakraborty and Amalendu Chandra", title = "Voids and necks in liquid ammonia and their roles in diffusion of ions of varying size", journal = j-J-COMPUT-CHEM, volume = "33", number = "8", pages = "843--852", day = "30", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22910", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jan 2012", } @Article{Mooney:2012:MIG, author = "Barbara Logan Mooney and L. Ren{\'e} Corrales and Aurora E. Clark", title = "{MoleculaRnetworks}: an integrated graph theoretic and data mining tool to explore solvent organization in molecular simulation", journal = j-J-COMPUT-CHEM, volume = "33", number = "8", pages = "853--860", day = "30", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22917", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jan 2012", } @Article{Zhou:2012:CMF, author = "Cai-Hua Zhou and Xiang Zhao", title = "Chemically modified fullerene derivatives as photosensitizers in photodynamic therapy: a first-principles study", journal = j-J-COMPUT-CHEM, volume = "33", number = "8", pages = "861--867", day = "30", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22922", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jan 2012", } @Article{Zhao:2012:SNU, author = "Ying Zhao and Antonio {De Nicola} and Toshihiro Kawakatsu and Giuseppe Milano", title = "Software News and Updates: Hybrid particle-field molecular dynamics simulations: {Parallelization} and benchmarks", journal = j-J-COMPUT-CHEM, volume = "33", number = "8", pages = "868--880", day = "30", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22883", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jan 2012", } @Article{Hellweg:2012:SNU, author = "Arnim Hellweg and Michael Diedenhofen and Uwe Huniar", title = "Software News and Updates: {{\tt thermocalc}} --- a poor man's approach to computational thermochemistry", journal = j-J-COMPUT-CHEM, volume = "33", number = "8", pages = "881--886", day = "30", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22918", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jan 2012", } @Article{Ullmann:2012:SNU, author = "R. Thomas Ullmann and G. Matthias Ullmann", title = "Software News and Updates: {GMCT}: a {Monte Carlo} simulation package for macromolecular receptors", journal = j-J-COMPUT-CHEM, volume = "33", number = "8", pages = "887--900", day = "30", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22919", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jan 2012", } @Article{Ribeiro:2012:SNU, author = "Andr{\'e} A. S. T. Ribeiro and Ricardo B. de Alencastro", title = "Software News and Updates: Mixed {Monte Carlo}\slash molecular dynamics simulations in explicit solvent", journal = j-J-COMPUT-CHEM, volume = "33", number = "8", pages = "901--905", day = "30", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22925", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jan 2012", } @Article{Balabin:2012:SNU, author = "Ilya A. Balabin and Xiangqian Hu and David N. Beratan", title = "Software News and Updates: Exploring biological electron transfer pathway dynamics with the {Pathways Plugin} for {VMD}", journal = j-J-COMPUT-CHEM, volume = "33", number = "8", pages = "906--910", day = "30", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22927", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2012", } @Article{vanLenthe:2012:LEE, author = "J. H. van Lenthe and H. B. Broer-Braam and Z. Rashid", title = "Letters to the Editor: On the efficiency of {VBSCF} algorithms, a comment on {``An efficient algorithm for energy gradients and orbital optimization in valence bond theory''}", journal = j-J-COMPUT-CHEM, volume = "33", number = "8", pages = "911--913", day = "30", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22924", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Song:2009:EAE}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jan 2012", } @Article{Wu:2012:LER, author = "Wei Wu and Yirong Mo", title = "Letters to the Editor: Reply to comment on the paper {``An Efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory''}", journal = j-J-COMPUT-CHEM, volume = "33", number = "8", pages = "914--915", day = "30", month = mar, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22923", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2012", } @Article{Solomentsev:2012:EEE, author = "Gleb Y. Solomentsev and Niall J. English and Damian A. Mooney", title = "Effects of external electromagnetic fields on the conformational sampling of a short alanine peptide", journal = j-J-COMPUT-CHEM, volume = "33", number = "9", pages = "917--923", day = "5", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22912", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Feb 2012", } @Article{Ishida:2012:FTG, author = "Kazuhiro Ishida", title = "{Fourier} transform general formula for systematic potentials", journal = j-J-COMPUT-CHEM, volume = "33", number = "9", pages = "924--936", day = "5", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22913", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2012", } @Article{Bezkorovaynaya:2012:MSS, author = "Olga Bezkorovaynaya and Alexander Lukyanov and Kurt Kremer and Christine Peter", title = "Multiscale simulation of small peptides: {Consistent} conformational sampling in atomistic and coarse-grained models", journal = j-J-COMPUT-CHEM, volume = "33", number = "9", pages = "937--949", day = "5", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22915", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2012", } @Article{Tan:2012:CSP, author = "Jeffrey S. Tan and Stephan X. M. Boerrigter and Raymond P. Scaringe and Kenneth R. Morris", title = "Core-shell potential-derived point charges", journal = j-J-COMPUT-CHEM, volume = "33", number = "9", pages = "950--957", day = "5", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22920", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Feb 2012", } @Article{Moura:2012:QMM, author = "Gustavo L. C. Moura and Alfredo M. Simas", title = "Quantum molecular mechanics --- a noniterative procedure for the fast ab initio calculation of closed shell systems", journal = j-J-COMPUT-CHEM, volume = "33", number = "9", pages = "958--969", day = "5", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22921", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Feb 2012", } @Article{Palma:2012:CBA, author = "P. Nuno Palma and Maria Jo{\~a}o Bonif{\'a}cio and Ana Isabel Loureiro and Patr{\'\i}cio Soares-da-Silva", title = "Computation of the binding affinities of catechol-{O}-methyltransferase inhibitors: Multisubstate relative free energy calculations", journal = j-J-COMPUT-CHEM, volume = "33", number = "9", pages = "970--986", day = "5", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22926", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jan 2012", } @Article{Lingam:2012:DFS, author = "Ch. Bheema Lingam and K. Ramesh Babu and Surya P. Tewari and G. Vaitheeswaran", title = "Density functional study of electronic,bonding, and vibrational properties of {Ca(NH$_2$BH$_3$ )$_2$}", journal = j-J-COMPUT-CHEM, volume = "33", number = "9", pages = "987--997", day = "5", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22929", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Feb 2012", } @Article{Wang:2012:LPD, author = "Shi-Bao Wang and Arvin Huang-Te Li and Sheng D. Chao", title = "Liquid properties of dimethyl ether from molecular dynamics simulations using ab initio force fields", journal = j-J-COMPUT-CHEM, volume = "33", number = "9", pages = "998--1003", day = "5", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22930", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jan 2012", } @Article{Kopitz:2012:ISR, author = "Hannes Kopitz and Daniel A. Cashman and Stefania Pfeiffer-Marek and Holger Gohlke", title = "Influence of the solvent representation on vibrational entropy calculations: Generalized {Born} versus distance-dependent dielectric model", journal = j-J-COMPUT-CHEM, volume = "33", number = "9", pages = "1004--1013", day = "5", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22933", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Feb 2012", } @Article{Cantatore:2012:SMP, author = "Valentina Cantatore and Giovanni Granucci and Maurizio Persico", title = "Stochastic model for photoinduced anisotropy", journal = j-J-COMPUT-CHEM, volume = "33", number = "10", pages = "1015--1022", day = "15", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22931", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Feb 2012", } @Article{Turcheniuk:2012:PVI, author = "K. V. Turcheniuk and A. B. Rozhenko", title = "$ (\sigma^3, \lambda^5) $-phosphoranes versus $ (\sigma^3, \lambda^3) $-thiaphosphiranes: Quantum chemical investigation of products of phosphaalkene sulfurization", journal = j-J-COMPUT-CHEM, volume = "33", number = "10", pages = "1023--1028", day = "15", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22932", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Feb 2012", } @Article{Ricci:2012:DFT, author = "Antonio Ricci and Andrea Brancale", title = "Density functional theory calculation of cyclic carboxylic phosphorus mixed anhydrides as possible intermediates in biochemical reactions: {Implications} for the {Pro-Tide} approach", journal = j-J-COMPUT-CHEM, volume = "33", number = "10", pages = "1029--1037", day = "15", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22934", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Feb 2012", } @Article{Cao:2012:TIP, author = "Qi Cao and Jing Wang and Zhao-Shuo Tian and Zai-Feng Xie and Fu-Quan Bai", title = "Theoretical investigation on the photophysical properties of {N}-heterocyclic carbene iridium ({III}) complexes (fpmb)$_x$ {Ir(bptz)$_{3 - x}$} ($ x = 1 $--$2$ )", journal = j-J-COMPUT-CHEM, volume = "33", number = "10", pages = "1038--1046", day = "15", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22935", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Feb 2012", } @Article{Baskaran:2012:FCP, author = "Sambath Baskaran and Masilamani Tamizmani and Thanigachalam Mahalakshmi and Chinnappan Sivasankar", title = "A {[Fe(CB$_6$ )]} platform for binding of small molecules: {Insights} from {DFT} calculations", journal = j-J-COMPUT-CHEM, volume = "33", number = "10", pages = "1047--1054", day = "15", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22936", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Feb 2012", } @Article{Cacelli:2012:AAP, author = "Ivo Cacelli and Antonella Cimoli and Paolo Roberto Livotto and Giacomo Prampolini", title = "An automated approach for the parameterization of accurate intermolecular force-fields: {Pyridine} as a case study", journal = j-J-COMPUT-CHEM, volume = "33", number = "10", pages = "1055--1067", day = "15", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22937", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Feb 2012", } @Article{Koukaras:2012:SSE, author = "Emmanuel N. Koukaras and Aristides D. Zdetsis and Panaghiotis Karamanis and Claude Pouchan and Aggelos Avramopoulos and Manthos G. Papadopoulos", title = "Structural and static electric response properties of highly symmetric lithiated silicon cages: {Theoretical} predictions", journal = j-J-COMPUT-CHEM, volume = "33", number = "10", pages = "1068--1079", day = "15", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22938", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Feb 2012", } @Article{Dracinsky:2012:VAC, author = "Martin Dra{\v{c}}{\'\i}nsk{\'y} and Petr Bou{\v{r}}", title = "Vibrational averaging of the chemical shift in crystalline $ \alpha $-glycine", journal = j-J-COMPUT-CHEM, volume = "33", number = "10", pages = "1080--1089", day = "15", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22940", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:05 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Feb 2012", } @Article{Quartarolo:2012:TIB, author = "Angelo Domenico Quartarolo and Sandro Giuseppe Chiodo and Nino Russo", title = "A {TDDFT} investigation of bay substituted perylenediimides: {Absorption} and intersystem crossing", journal = j-J-COMPUT-CHEM, volume = "33", number = "11", pages = "1091--1100", day = "30", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22914", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Feb 2012", } @Article{Zhang:2012:DFT, author = "Riguang Zhang and Luzhi Song and Baojun Wang and Zhong Li", title = "A density functional theory investigation on the mechanism and kinetics of dimethyl carbonate formation on {Cu$_2$O} catalyst", journal = j-J-COMPUT-CHEM, volume = "33", number = "11", pages = "1101--1110", day = "30", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22939", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Feb 2012", } @Article{Randic:2012:CCC, author = "Milan Randi{\'c} and Damir Vuki{\v{c}}evi{\'c} and Alexandru T. Balaban and Marjan Vra{\v{c}}ko and Dejan Plav{\v{s}}i{\'c}", title = "Conjugated circuits currents in hexabenzocoronene and its derivatives formed by joining proximal carbons", journal = j-J-COMPUT-CHEM, volume = "33", number = "11", pages = "1111--1122", day = "30", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22941", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Feb 2012", } @Article{Evarestov:2012:FPC, author = "Robert A. Evarestov and Andrei V. Bandura", title = "First-principles calculations on the four phases of {BaTiO$_3$}", journal = j-J-COMPUT-CHEM, volume = "33", number = "11", pages = "1123--1130", day = "30", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22942", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Feb 2012", } @Article{Chandra:2012:TII, author = "Asit K. Chandra and Th{\'e}r{\`e}se Zeegers-Huyskens", title = "A theoretical investigation of the interaction between substituted carbonyl derivatives and water: {Open} or cyclic complexes?", journal = j-J-COMPUT-CHEM, volume = "33", number = "11", pages = "1131--1141", day = "30", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22943", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Feb 2012", } @Article{Click:2012:IEP, author = "Timothy H. Click and Sergei Y. Ponomarev and George A. Kaminski", title = "Importance of electrostatic polarizability in calculating cysteine acidity constants and {copper(I)} binding energy of {{\em Bacillus subtilis\/}} {CopZ}", journal = j-J-COMPUT-CHEM, volume = "33", number = "11", pages = "1142--1151", day = "30", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22944", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Feb 2012", } @Article{Boschitsch:2012:FNS, author = "Alexander H. Boschitsch and Pavel V. Danilov", title = "Formulation of a new and simple nonuniform size-modified {Poisson--Boltzmann} description", journal = j-J-COMPUT-CHEM, volume = "33", number = "11", pages = "1152--1164", day = "30", month = apr, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22946", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Feb 2012", } @Article{Saha:2012:CSS, author = "Supriya Saha and Sougata Pal and Pranab Sarkar and A. L. Rosa and Th. Frauenheim", title = "A complete set of self-consistent charge density-functional tight-binding parametrization of zinc chalcogenides {(ZnX; X = O, S, Se, and Te)}", journal = j-J-COMPUT-CHEM, volume = "33", number = "12", pages = "1165--1178", day = "5", month = may, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22945", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2012", } @Article{Mikulskis:2012:SAL, author = "Paulius Mikulskis and Samuel Genheden and Karin Wichmann and Ulf Ryde", title = "A semiempirical approach to ligand-binding affinities: {Dependence} on the {Hamiltonian} and corrections", journal = j-J-COMPUT-CHEM, volume = "33", number = "12", pages = "1179--1189", day = "5", month = may, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22949", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Mar 2012", } @Article{Laflamme:2012:SIS, author = "Patrick Laflamme and Alexandre Beaudoin and Thomas Chapaton and Claude Spino and Armand Soldera", title = "Simulated infrared spectra of triflic acid during proton dissociation", journal = j-J-COMPUT-CHEM, volume = "33", number = "12", pages = "1190--1196", day = "5", month = may, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22950", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Mar 2012", } @Article{Rokob:2012:CCM, author = "Tibor Andr{\'a}s Rokob and Lubom{\'\i}r Rul{\'\i}{\v{s}}ek", title = "Curvature correction for microiterative optimizations with {QM\slash MM} electronic embedding", journal = j-J-COMPUT-CHEM, volume = "33", number = "12", pages = "1197--1206", day = "5", month = may, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22951", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Feb 2012", } @Article{Pool:2012:SNU, author = "Ren{\'e} Pool and Jaap Heringa and Martin Hoefling and Roland Schulz and Jeremy C. Smith and K. Anton Feenstra", title = "Software News and Updates: Enabling grand-canonical {Monte Carlo}: {Extending} the flexibility of {GROMACS} through the {GromPy} {Python} interface module", journal = j-J-COMPUT-CHEM, volume = "33", number = "12", pages = "1207--1214", day = "5", month = may, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22947", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Feb 2012", } @Article{Wagener:2012:SNU, author = "Markus Wagener and Jacob de Vlieg and Sander B. Nabuurs", title = "Software News and Updates: Flexible protein-ligand docking using the {Fleksy} protocol", journal = j-J-COMPUT-CHEM, volume = "33", number = "12", pages = "1215--1217", day = "5", month = may, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22948", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Feb 2012", } @Article{Toropova:2012:SNU, author = "A. P. Toropova and A. A. Toropov and A. Lombardo and A. Roncaglioni and E. Benfenati and G. Gini", title = "Software News and Updates: Coral: {QSAR} models for acute toxicity in fathead minnow ({{\em Pimephales promelas\/}})", journal = j-J-COMPUT-CHEM, volume = "33", number = "12", pages = "1218--1223", day = "5", month = may, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22953", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Feb 2012", } @Article{Lu:2012:MAD, author = "You Lu and Zhenggang Lan and Walter Thiel", title = "Monomeric adenine decay dynamics influenced by the {DNA} environment", journal = j-J-COMPUT-CHEM, volume = "33", number = "13", pages = "1225--1235", day = "15", month = may, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22952", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Mar 2012", } @Article{Gonzalez:2012:SRI, author = "Marta Gonz{\'a}lez and Roi {\'A}lvarez Rodr{\'\i}guez and Maria Magdalena Cid and Carlos Silva L{\'o}pez", title = "A stepwise retro-imino-ene as a key step in the mechanism of allene formation via the {Crabb{\'e}} acetylene homologation", journal = j-J-COMPUT-CHEM, volume = "33", number = "13", pages = "1236--1239", day = "15", month = may, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22954", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Mar 2012", } @Article{Otero:2012:CRF, author = "Nicol{\'a}s Otero and Marcos Mandado", title = "Chemical reactivity in the framework of pair density functional theories", journal = j-J-COMPUT-CHEM, volume = "33", number = "13", pages = "1240--1251", day = "15", month = may, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22955", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Mar 2012", } @Article{Kim:2012:BDV, author = "Deok-Soo Kim and Joonghyun Ryu and Hayong Shin and Youngsong Cho", title = "Beta-decomposition for the volume and area of the union of three-dimensional balls and their offsets", journal = j-J-COMPUT-CHEM, volume = "33", number = "13", pages = "1252--1273", day = "15", month = may, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22956", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Mar 2012", } @Article{Lin:2012:TDV, author = "Jyh Shing Lin and Shao-Yu Lu and Po-Jung Tseng and Wen-Chi Chou", title = "Temperature dependence of vibrational modes of {CH$_3$CC$_{(ads)}$} and {I$_{(ads)}$} coadsorbed on {Ag(111)}: ab initio molecular dynamics approach", journal = j-J-COMPUT-CHEM, volume = "33", number = "13", pages = "1274--1283", day = "15", month = may, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22958", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:06 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Mar 2012", } @Article{Mahapatra:2012:DPS, author = "Uttam Sinha Mahapatra and Sudip Chattopadhyay", title = "Diagnosis of the performance of the state-specific multireference coupled-cluster method with different truncation schemes", journal = j-J-COMPUT-CHEM, volume = "33", number = "14", pages = "1285--1303", day = "30", month = may, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22960", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Mar 2012", } @Article{Deglmann:2012:TCR, author = "Peter Deglmann and Stephan Schenk", title = "Thermodynamics of chemical reactions with {COSMO-RS}: the extreme case of charge separation or recombination", journal = j-J-COMPUT-CHEM, volume = "33", number = "14", pages = "1304--1320", day = "30", month = may, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22961", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2012", } @Article{Zeng:2012:AII, author = "Yanli Zeng and Min Zhu and Xiaoyan Li and Shijun Zheng and Lingpeng Meng", title = "Assessment of intermolecular interactions at three sites of the arylalkyne in phenylacetylene-containing lithium-bonded complexes: ab initio and {QTAIM} studies", journal = j-J-COMPUT-CHEM, volume = "33", number = "14", pages = "1321--1327", day = "30", month = may, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22962", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2012", } @Article{Shi:2012:USA, author = "Guosheng Shi and Yihong Ding and Haiping Fang", title = "Unexpectedly strong anion--$ \pi $ interactions on the graphene flakes", journal = j-J-COMPUT-CHEM, volume = "33", number = "14", pages = "1328--1337", day = "30", month = may, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22964", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2012", } @Article{Gomes:2012:SNU, author = "Thiago C. F. Gomes and Munir S. Skaf", title = "Software News and Updates: {Cellulose-Builder}: a toolkit for building crystalline structures of cellulose", journal = j-J-COMPUT-CHEM, volume = "33", number = "14", pages = "1338--1346", day = "30", month = may, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22959", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Mar 2012", } @Article{Yu:2012:AIM, author = "Feng Yu", title = "Assessment of ab initio {MP2} and density functionals for characterizing the potential energy profiles of the {S$_N$2} reactions at {N} center", journal = j-J-COMPUT-CHEM, volume = "33", number = "15", pages = "1347--1352", day = "5", month = jun, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22963", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2012", } @Article{Tang:2012:DDB, author = "Shanshan Tang and Jingping Zhang", title = "Design of donors with broad absorption regions and suitable frontier molecular orbitals to match typical acceptors via substitution on oligo(thienylenevinylene) toward solar cells", journal = j-J-COMPUT-CHEM, volume = "33", number = "15", pages = "1353--1363", day = "5", month = jun, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22966", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Apr 2012", } @Article{Kashmirian:2012:MDE, author = "Jennifer M. Kashmirian and Alfred Uhlherr and Alan Dorin and David G. Green", title = "Molecular dynamics extended for fluctuating networks: {Application} to water", journal = j-J-COMPUT-CHEM, volume = "33", number = "15", pages = "1364--1373", day = "5", month = jun, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22967", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Mar 2012", } @Article{Mei:2012:EPC, author = "Ye Mei and Yong L. Li and Juan Zeng and John Z. H. Zhang", title = "Electrostatic polarization is critical for the strong binding in streptavidin-biotin system", journal = j-J-COMPUT-CHEM, volume = "33", number = "15", pages = "1374--1382", day = "5", month = jun, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22970", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Mar 2012", } @Article{Huggins:2012:BTA, author = "David J. Huggins", title = "Benchmarking the thermodynamic analysis of water molecules around a model beta sheet", journal = j-J-COMPUT-CHEM, volume = "33", number = "15", pages = "1383--1392", day = "5", month = jun, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22971", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Mar 2012", } @Article{Sherman:2012:SNU, author = "William B. Sherman", title = "Software News and Updates: {HolT Hunter}: {Software} for identifying and characterizing low-strain {DNA} {Holliday} triangles", journal = j-J-COMPUT-CHEM, volume = "33", number = "15", pages = "1393--1405", day = "5", month = jun, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22975", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Apr 2012", } @Article{Zapata-Rivera:2012:RML, author = "Jhon Zapata-Rivera and Rosa Caballol and Carmen J. Calzado", title = "The role of macrocyclic ligands in the peroxo\slash superoxo nature of {Ni--O$_2$} biomimetic complexes", journal = j-J-COMPUT-CHEM, volume = "33", number = "16", pages = "1407--1415", day = "15", month = jun, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22965", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Apr 2012", } @Article{Ji:2012:EIP, author = "Chang G. Ji and John Z. H. Zhang", title = "Effect of interprotein polarization on protein--protein binding energy", journal = j-J-COMPUT-CHEM, volume = "33", number = "16", pages = "1416--1420", day = "15", month = jun, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22969", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Apr 2012", } @Article{Wu:2012:DCD, author = "Anan Wu and Xin Xu", title = "{DCMB} that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large molecules", journal = j-J-COMPUT-CHEM, volume = "33", number = "16", pages = "1421--1432", day = "15", month = jun, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22973", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Apr 2012", } @Article{Lv:2012:IMT, author = "Shuhui Lv and Xiaojuan Liu and Hongping Li and Lin Han and Zhongchang Wang and Jian Meng", title = "Insulator--metal transition driven by pressure and {B}-site disorder in double perovskite {La$_2$CoMnO$_6$}", journal = j-J-COMPUT-CHEM, volume = "33", number = "16", pages = "1433--1439", day = "15", month = jun, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22976", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Apr 2012", } @Article{Illingworth:2012:SSS, author = "Christopher J. R. Illingworth and Sree V. Chintipalli and Stefano A. Serapian and Andrew D. Miller and Vaclav Veverka and Mark D. Carr and Christopher A. Reynolds", title = "The statistical significance of selected sense--antisense peptide interactions", journal = j-J-COMPUT-CHEM, volume = "33", number = "16", pages = "1440--1447", day = "15", month = jun, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22977", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See erratum \cite{Illingworth:2013:ESS}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Apr 2012", } @Article{Tang:2012:CFF, author = "Hao Tang and Zhuo Li and Yu-Hong Yang and Ying Zhao and Su-Qin Wan and Hui-Ling Liu and Xu-Ri Huang", title = "Comparison of the {FeO$^{2+}$} and {FeS$^{2+}$} complexes in the cyanide and isocyanide ligand environment for methane hydroxylation", journal = j-J-COMPUT-CHEM, volume = "33", number = "16", pages = "1448--1457", day = "15", month = jun, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22978", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Apr 2012", } @Article{Biswas:2012:SMS, author = "Pradip K. Biswas and Nadeem A. Vellore and Jeremy A. Yancey and Tugba G. Kucukkal and Galen Collier and Bernard R. Brooks and Steven J. Stuart and Robert A. Latour", title = "Simulation of multiphase systems utilizing independent force fields to control intraphase and interphase behavior", journal = j-J-COMPUT-CHEM, volume = "33", number = "16", pages = "1458--1466", day = "15", month = jun, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22979", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Apr 2012", } @Article{Steiner:2012:CRF, author = "Denise Steiner and Chris Oostenbrink and Wilfred F. van Gunsteren", title = "Calculation of the relative free energy of oxidation of azurin at {pH 5} and {pH 9}", journal = j-J-COMPUT-CHEM, volume = "33", number = "17", pages = "1467--1477", day = "30", month = jun, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22972", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Apr 2012", } @Article{Gusarov:2012:ETS, author = "Sergey Gusarov and Bhalchandra S. Pujari and Andriy Kovalenko", title = "Efficient treatment of solvation shells in {$3$D} molecular theory of solvation", journal = j-J-COMPUT-CHEM, volume = "33", number = "17", pages = "1478--1494", day = "30", month = jun, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22974", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2012", } @Article{Sax:2012:LMO, author = "Alexander F. Sax", title = "Localization of molecular orbitals on fragments", journal = j-J-COMPUT-CHEM, volume = "33", number = "17", pages = "1495--1510", day = "30", month = jun, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22980", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2012", } @Article{Denis:2012:IBA, author = "Pablo A. Denis", title = "Interaction between alkyl radicals and single wall carbon nanotubes", journal = j-J-COMPUT-CHEM, volume = "33", number = "17", pages = "1511--1516", day = "30", month = jun, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22981", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2012", } @Article{Jungsuttiwong:2012:ECS, author = "Siriporn Jungsuttiwong and Thanisorn Yakhanthip and Yaowarat Surakhot and Janeeya Khunchalee and Taweesak Sudyoadsuk and Vinich Promarak and Nawee Kungwan and Supawadee Namuangruk", title = "The effect of conjugated spacer on novel carbazole derivatives for dye-sensitized solar cells: Density functional theory\slash time-dependent density functional theory study", journal = j-J-COMPUT-CHEM, volume = "33", number = "17", pages = "1517--1523", day = "30", month = jun, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22983", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2012", } @Article{Anonymous:2012:RPP, author = "Anonymous", title = "Retracted: {``Prediction of posttranslational modification sites from sequences with kernel methods'' by Xiaobo Wang, Yongcui Wang, Yingjie Tian, Xiaojian Shao, Ling-Yun Wu, and Naiyang Deng, published online on 21 April 2010}", journal = j-J-COMPUT-CHEM, volume = "33", number = "17", pages = "1524--1524", day = "30", month = jun, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.21526", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:07 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Apr 2010", remark = "From the abstract: ``The retraction has been agreed because a computational error produced results that led the authors to overstate the level of performance of their computing model.''", } @Article{Gfeller:2012:EMM, author = "David Gfeller and Olivier Michielin and Vincent Zoete", title = "Expanding molecular modeling and design tools to non-natural sidechains", journal = j-J-COMPUT-CHEM, volume = "33", number = "18", pages = "1525--1535", day = "5", month = jul, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22982", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Apr 2012", } @Article{Sindhikara:2012:PAP, author = "Daniel J. Sindhikara and Norio Yoshida and Fumio Hirata", title = "{Placevent}: an algorithm for prediction of explicit solvent atom distribution --- application to {HIV-1} protease and {F-ATP} synthase", journal = j-J-COMPUT-CHEM, volume = "33", number = "18", pages = "1536--1543", day = "5", month = jul, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22984", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2012", } @Article{Settels:2012:CES, author = "Volker Settels and Wenlan Liu and Jens Pflaum and Reinhold F. Fink and Bernd Engels", title = "Comparison of the electronic structure of different perylene-based dye-aggregates", journal = j-J-COMPUT-CHEM, volume = "33", number = "18", pages = "1544--1553", day = "5", month = jul, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22986", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Apr 2012", } @Article{Bandura:2012:FPC, author = "Andrei V. Bandura and Robert A. Evarestov", title = "First-principles calculations on thermodynamic properties of {BaTiO$_3$} rhombohedral phase", journal = j-J-COMPUT-CHEM, volume = "33", number = "18", pages = "1554--1563", day = "5", month = jul, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22988", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Apr 2012", } @Article{Yang:2012:GAN, author = "Keda Yang and Jiaye Su and Hongxia Guo", title = "{GPU} accelerated numerical simulations of viscoelastic phase separation model", journal = j-J-COMPUT-CHEM, volume = "33", number = "18", pages = "1564--1571", day = "5", month = jul, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22990", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Apr 2012", } @Article{Lehtola:2012:SNU, author = "Jussi Lehtola and Mikko Hakala and Arto Sakko and Keijo H{\"a}m{\"a}l{\"a}inen", title = "Software News and Updates: {ERKALE} --- a flexible program package for {X}-ray properties of atoms and molecules", journal = j-J-COMPUT-CHEM, volume = "33", number = "18", pages = "1572--1585", day = "5", month = jul, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22987", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Apr 2012", } @Article{Wang:2012:ESH, author = "Jing Wang and Jiande Gu and Jerzy Leszczynski", title = "The electronic spectra and the {H}-bonding pattern of the sulfur and selenium substituted guanines", journal = j-J-COMPUT-CHEM, volume = "33", number = "19", pages = "1587--1593", day = "15", month = jul, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22991", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Apr 2012", } @Article{Buenker:2012:ISP, author = "Robert J. Buenker and Heinz-Peter Liebermann", title = "Ab initio study of the positronation of the {CaO} and {SrO} molecules including calculation of annihilation rates", journal = j-J-COMPUT-CHEM, volume = "33", number = "19", pages = "1594--1602", day = "15", month = jul, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22992", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2012", } @Article{Berezniak:2012:SDA, author = "Tomasz Bere{\'z}niak and Andres J{\"a}schke and Jeremy C. Smith and Petra Imhof", title = "Stereoselection in the {Diels--Alderase} ribozyme: a molecular dynamics study", journal = j-J-COMPUT-CHEM, volume = "33", number = "19", pages = "1603--1614", day = "15", month = jul, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22993", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 May 2012", } @Article{Kendrick:2012:EVW, author = "John Kendrick and Frank J. J. Leusen and Marcus A. Neumann", title = "Empirical {van der Waals} corrections to solid-state density functional theory: {Iodine} and phosphorous containing molecular crystals", journal = j-J-COMPUT-CHEM, volume = "33", number = "19", pages = "1615--1622", day = "15", month = jul, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22994", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Apr 2012", } @Article{Panosetti:2012:AMC, author = "Chiara Panosetti and Werner A. Hofer", title = "Adsorption of metadiiodobenzene on {Cu(110)}: a theoretical study", journal = j-J-COMPUT-CHEM, volume = "33", number = "19", pages = "1623--1631", day = "15", month = jul, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22998", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 May 2012", } @Article{Yesylevskyy:2012:SNU, author = "Semen O. Yesylevskyy", title = "Software News and Updates: {Pteros}: Fast and easy to use open-source {C++} library for molecular analysis", journal = j-J-COMPUT-CHEM, volume = "33", number = "19", pages = "1632--1636", day = "15", month = jul, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22989", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2012", } @Article{Largent:2012:SNU, author = "R. Jeffrey Largent and William F. Polik and J. R. Schmidt", title = "Software News and Updates: {Symmetrizer}: Algorithmic determination of point groups in nearly symmetric molecules", journal = j-J-COMPUT-CHEM, volume = "33", number = "19", pages = "1637--1642", day = "15", month = jul, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22995", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 May 2012", } @Article{Roberts:2012:SNU, author = "Benjamin P. Roberts and Gustavo M. Seabra and Adrian E. Roitberg and Kenneth M. Merz and Erik Deumens and Juan Torras and Samuel B. Trickey", title = "Software News and Updates: Commentary: Comment on {``A minimal implementation of the AMBER--GAUSSIAN interface for Ab Initio QM\slash MM-MD simulation''}", journal = j-J-COMPUT-CHEM, volume = "33", number = "19", pages = "1643--1644", day = "15", month = jul, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23003", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Okamoto:2011:MIA}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 May 2012", } @Article{Kulp:2012:SIM, author = "Daniel W. Kulp and Sabareesh Subramaniam and Jason E. Donald and Brett T. Hannigan and Benjamin K. Mueller and Gevorg Grigoryan and Alessandro Senes", title = "Structural informatics, modeling, and design with an open-source {Molecular Software Library (MSL)}", journal = j-J-COMPUT-CHEM, volume = "33", number = "20", pages = "1645--1661", day = "30", month = jul, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22968", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 May 2012", } @Article{Kim:2012:MSD, author = "Hyun Woo Kim and Young Min Rhee", title = "Molecule-specific determination of atomic polarizabilities with the polarizable atomic multipole model", journal = j-J-COMPUT-CHEM, volume = "33", number = "20", pages = "1662--1672", day = "30", month = jul, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22985", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 May 2012", } @Article{Kramer:2012:AME, author = "Christian Kramer and Peter Gedeck and Markus Meuwly", title = "Atomic multipoles: {Electrostatic} potential fit, local reference axis systems, and conformational dependence", journal = j-J-COMPUT-CHEM, volume = "33", number = "20", pages = "1673--1688", day = "30", month = jul, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22996", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Apr 2012", } @Article{Kefalidis:2012:DSM, author = "Christos E. Kefalidis and Constantinos A. Tsipis", title = "{DFT} study of the mechanism of hydroamination of ethylene with ammonia catalyzed by diplatinum({II}) complexes: Inner- or outer-sphere?", journal = j-J-COMPUT-CHEM, volume = "33", number = "20", pages = "1689--1700", day = "30", month = jul, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22999", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2012", } @Article{Yu:2012:TSE, author = "Xue-Fang Yu and Shohei Yamazaki and Tetsuya Taketsugu", title = "Theoretical study of the excited-state double proton transfer in the (3-methyl-7-azaindole)-(7-azaindole) heterodimer", journal = j-J-COMPUT-CHEM, volume = "33", number = "20", pages = "1701--1708", day = "30", month = jul, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23000", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 May 2012", } @Article{Plazinski:2012:DCI, author = "Wojciech Plazinski and Mateusz Drach", title = "The dynamics of the calcium-induced chain--chain association in the polyuronate systems", journal = j-J-COMPUT-CHEM, volume = "33", number = "20", pages = "1709--1715", day = "30", month = jul, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23001", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:08 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2012", } @Article{Chys:2012:SPC, author = "Pieter Chys and Pablo Chac{\'o}n", title = "Spinor product computations for protein conformations", journal = j-J-COMPUT-CHEM, volume = "33", number = "21", pages = "1717--1729", day = "5", month = aug, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23002", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 May 2012", } @Article{Antony:2012:FIP, author = "Jens Antony and Stefan Grimme", title = "Fully ab initio protein-ligand interaction energies with dispersion corrected density functional theory", journal = j-J-COMPUT-CHEM, volume = "33", number = "21", pages = "1730--1739", day = "5", month = aug, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23004", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 May 2012", } @Article{Taxak:2012:MIC, author = "Nikhil Taxak and Prashant V. Desai and Bhargav Patel and Michael Mohutsky and Valentine J. Klimkowski and Vijay Gombar and Prasad V. Bharatam", title = "Metabolic-intermediate complex formation with cytochrome {P450}: {Theoretical} studies in elucidating the reaction pathway for the generation of reactive nitroso intermediate", journal = j-J-COMPUT-CHEM, volume = "33", number = "21", pages = "1740--1747", day = "5", month = aug, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23008", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2012", } @Article{Tabookht:2012:RBM, author = "Zahra Tabookht and Xavier L{\'o}pez and Coen de Graaf and Nathalie Guih{\'e}ry and Nicolas Suaud and Nadia Benamor", title = "Rationalization of the behavior of {M$_2$ (CH$_3$CS$_2$ )$_4$I (M = Ni, Pt)} chains at room temperature from periodic density functional theory and ab initio cluster calculations", journal = j-J-COMPUT-CHEM, volume = "33", number = "21", pages = "1748--1761", day = "5", month = aug, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23009", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2012", } @Article{Koley:2012:CIC, author = "D. Koley and E. Arunan and S. Ramakrishnan", title = "Computational investigations on covalent dimerization\slash oligomerization of polyacenes: Is it relevant to soot formation?", journal = j-J-COMPUT-CHEM, volume = "33", number = "21", pages = "1762--1772", day = "5", month = aug, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23014", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2012", } @Article{Yang:2012:MZE, author = "Hongfang Yang and Qisheng Song and Xinyu Song and Yuxiang Bu", title = "Multi-zinc-expanded graphene patches: {Tetraradical} versus diradical character", journal = j-J-COMPUT-CHEM, volume = "33", number = "21", pages = "1773--1780", day = "5", month = aug, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23018", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2012", } @Article{Zhu:2012:PPT, author = "Weihua Zhu and Qingli Yan and Jinshan Li and Bibo Cheng and Yuling Shao and Xuelan Xia and Heming Xiao", title = "Prediction of the properties and thermodynamics of formation for energetic nitrogen-rich salts composed of triaminoguanidinium cation and 5-nitroiminotetrazolate-based anions", journal = j-J-COMPUT-CHEM, volume = "33", number = "22", pages = "1781--1789", day = "15", month = aug, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23005", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2012", } @Article{Liu:2012:TIS, author = "Hui Liu and Fang Wang and Gui-Xiang Wang and Xue-Dong Gong", title = "Theoretical investigations on structure, density, detonation properties, and sensitivity of the derivatives of {PYX}", journal = j-J-COMPUT-CHEM, volume = "33", number = "22", pages = "1790--1796", day = "15", month = aug, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23006", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2012", } @Article{Dreuw:2012:CDI, author = "Andreas Dreuw and Matthias A. Polkehn and Robert Binder and Alexander Heckel and Stefan Knippenberg", title = "Computational design of improved two-photon active caging compounds based on nitrodibenzofuran", journal = j-J-COMPUT-CHEM, volume = "33", number = "22", pages = "1797--1805", day = "15", month = aug, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23007", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2012", } @Article{Bartolomei:2012:FDG, author = "Massimiliano Bartolomei and Fernando Pirani and Antonio Lagan{\`a} and Andrea Lombardi", title = "A full dimensional grid empowered simulation of the {CO$_2$ + CO$_2$} processes", journal = j-J-COMPUT-CHEM, volume = "33", number = "22", pages = "1806--1819", day = "15", month = aug, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23010", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2012", } @Article{Wang:2012:DFT, author = "Fang Wang and Hong-Chen Du and Hui Liu and Xue-Dong Gong", title = "Density functional theory study of high-pressure effect on crystalline 4,4',6,6'-tetra(azido)hydrazo-1,3,5-triazine", journal = j-J-COMPUT-CHEM, volume = "33", number = "22", pages = "1820--1830", day = "15", month = aug, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23011", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 May 2012", } @Article{Pacios:2012:CSL, author = "Luis F. Pacios and Cristina G{\'o}mez-Casado and Leticia Tordesillas and Arantxa Palac{\'\i}n and Rosa S{\'a}nchez-Monge and Araceli D{\'\i}az-Perales", title = "Computational study of ligand binding in lipid transfer proteins: {Structures}, interfaces, and free energies of protein-lipid complexes", journal = j-J-COMPUT-CHEM, volume = "33", number = "22", pages = "1831--1844", day = "15", month = aug, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23012", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2012", } @Article{Kjaer:2012:NMR, author = "Hanna Kj{\ae}r and Monia R. Nielsen and Gabriel I. Pagola and Marta B. Ferraro and Paolo Lazzeretti and Stephan P. A. Sauer", title = "Nuclear magnetic resonance {$J$} coupling constant polarizabilities of hydrogen peroxide: a basis set and correlation study", journal = j-J-COMPUT-CHEM, volume = "33", number = "23", pages = "1845--1853", day = "5", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23013", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2012", } @Article{Wu:2012:CDS, author = "Guangfen Wu and Mingli Yang and Xingyu Guo and Jinlan Wang", title = "Comparative {DFT} study of {N$_2$} and no adsorption on vanadium clusters {V$_n$} ($ n = 2 $--$ 13 $ )", journal = j-J-COMPUT-CHEM, volume = "33", number = "23", pages = "1854--1861", day = "5", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23017", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2012", } @Article{Wu:2012:QCI, author = "Qunyan Wu and Chunmei Deng and Qian Peng and Yingli Niu and Zhigang Shuai", title = "Quantum chemical insights into the aggregation induced emission phenomena: a {QM\slash MM} study for pyrazine derivatives", journal = j-J-COMPUT-CHEM, volume = "33", number = "23", pages = "1862--1869", day = "5", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23019", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2012", } @Article{Guan:2012:KHA, author = "Yulei Guan and Bolun Yang", title = "Kinetics for the hydrogen-abstraction of {CH$_4$} with {NO$_2$}", journal = j-J-COMPUT-CHEM, volume = "33", number = "23", pages = "1870--1879", day = "5", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23020", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2012", } @Article{Foster:2012:BTF, author = "Theresa J. Foster and Alexander D. {MacKerell Jr.} and Olgun Guvench", title = "Balancing target flexibility and target denaturation in computational fragment-based inhibitor discovery", journal = j-J-COMPUT-CHEM, volume = "33", number = "23", pages = "1880--1891", day = "5", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23026", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2012", } @Article{Uppsten:2012:QCC, author = "Malin Uppsten and Bo Durbeej", title = "Quantum chemical comparison of vertical, adiabatic, and $0$--$0$ excitation energies: {The PYP} and {GFP} chromophores", journal = j-J-COMPUT-CHEM, volume = "33", number = "23", pages = "1892--1901", day = "5", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23027", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2012", } @Article{Toropov:2012:SNU, author = "A. A. Toropov and A. P. Toropova and B. F. Rasulev and E. Benfenati and G. Gini and D. Leszczynska and J. Leszczynski", title = "Software News and Updates: {Coral}: {QSPR} modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical", journal = j-J-COMPUT-CHEM, volume = "33", number = "23", pages = "1902--1906", day = "5", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23022", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2012", } @Article{Anonymous:2012:CIIa, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 33, Issue 23", journal = j-J-COMPUT-CHEM, volume = "33", number = "23", pages = "iii--iv", day = "5", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23078", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jul 2012", } @Article{Anonymous:2012:CIVa, author = "Anonymous", title = "Cover Image, Volume 33, Issue 23", journal = j-J-COMPUT-CHEM, volume = "33", number = "23", pages = "i--ii", day = "5", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23077", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jul 2012", } @Article{Horta:2012:RIP, author = "Bruno A. C. Horta and Zhixiong Lin and Wei Huang and Sereina Riniker and Wilfred F. van Gunsteren and Philippe H. H{\"u}nenberger", title = "Reoptimized interaction parameters for the peptide-backbone model compound {N}-methylacetamide in the {GROMOS} force field: Influence on the folding properties of two beta-peptides in methanol", journal = j-J-COMPUT-CHEM, volume = "33", number = "24", pages = "1907--1917", day = "15", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23021", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 May 2012", } @Article{Antoniotti:2012:GPR, author = "Paola Antoniotti and Elena Bottizzo and Stefano Borocci and Maria Giordani and Felice Grandinetti", title = "Gas-phase reactions of {SiH$_n^+$} ($ n = 1, 2 $ ) with {NF$_3$}: a computational investigation on the detailed mechanistic aspects", journal = j-J-COMPUT-CHEM, volume = "33", number = "24", pages = "1918--1926", day = "15", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23023", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See erratum \cite{Antoniotti:2013:EGP}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2012", } @Article{Kim:2012:SHM, author = "Tae-Rae Kim and Sangho Oh and Joshua SungWoo Yang and Sanghyuk Lee and Seokmin Shin and Jinhyuk Lee", title = "A simplified homology-model builder toward highly protein-like structures: an inspection of restraining potentials", journal = j-J-COMPUT-CHEM, volume = "33", number = "24", pages = "1927--1935", day = "15", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23024", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 May 2012", } @Article{Bachler:2012:QCC, author = "Vinzenz Bachler", title = "A quantum chemical calculation on {Fe(CO)$_5$} revealing the operation of the {Dewar--Chatt--Duncanson} model", journal = j-J-COMPUT-CHEM, volume = "33", number = "24", pages = "1936--1947", day = "15", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23029", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jun 2012", } @Article{Melia:2012:CSH, author = "Conch{\'\i}n Meli{\'a} and Silvia Ferrer and Vicent Moliner and I{\~n}aki Tu{\~n}{\'o}n and Juan Bertr{\'a}n", title = "Computational study on hydrolysis of cefotaxime in gas phase and in aqueous solution", journal = j-J-COMPUT-CHEM, volume = "33", number = "24", pages = "1948--1959", day = "15", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23030", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jun 2012", } @Article{Li:2012:SNU, author = "Chuan Li and Lin Li and Jie Zhang and Emil Alexov", title = "Software News and Updates: Highly efficient and exact method for parallelization of grid-based algorithms and its implementation in {DelPhi}", journal = j-J-COMPUT-CHEM, volume = "33", number = "24", pages = "1960--1966", day = "15", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23033", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2012", } @Article{Jorgensen:2012:LEC, author = "Kameron R. Jorgensen and Angela K. Wilson", title = "Letters to the Editor: Comment on the paper {``Extensive Theoretical Studies of a New Energetic Material: Tetrazino-Tetrazine-Tetraoxide (TTTO)'' by Xinli Song, Jicun Li, Hua Hou, and Baoshan Wang}", journal = j-J-COMPUT-CHEM, volume = "33", number = "24", pages = "1967--1968", day = "15", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23015", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Song:2009:ETS}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2012", } @Article{Anonymous:2012:CIIb, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 33, Issue 24", journal = j-J-COMPUT-CHEM, volume = "33", number = "24", pages = "iii--iv", day = "15", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22080", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Aug 2012", } @Article{Anonymous:2012:CIVb, author = "Anonymous", title = "Cover Image, Volume 33, Issue 24", journal = j-J-COMPUT-CHEM, volume = "33", number = "24", pages = "i--ii", day = "15", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22079", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:09 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Aug 2012", } @Article{Zhang:2012:FFD, author = "Lu Zhang and Daniel-Adriano Silva and YiJing Yan and Xuhui Huang", title = "Force field development for cofactors in the photosystem {II}", journal = j-J-COMPUT-CHEM, volume = "33", number = "25", pages = "1969--1980", day = "30", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23016", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jun 2012", } @Article{Gumerov:2012:HAF, author = "Nail A. Gumerov and Konstantin Berlin and David Fushman and Ramani Duraiswami", title = "A hierarchical algorithm for fast {Debye} summation with applications to small angle scattering", journal = j-J-COMPUT-CHEM, volume = "33", number = "25", pages = "1981--1996", day = "30", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23025", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jun 2012", } @Article{Maingi:2012:DBT, author = "Vishal Maingi and Vaibhav Jain and Prasad V. Bharatam and Prabal K. Maiti", title = "Dendrimer building toolkit: {Model} building and characterization of various dendrimer architectures", journal = j-J-COMPUT-CHEM, volume = "33", number = "25", pages = "1997--2011", day = "30", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23031", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jun 2012", } @Article{Eriksen:2012:IES, author = "Janus J. Eriksen and Stephan P. A. Sauer and Kurt V. Mikkelsen and Hans J. Aa. Jensen and Jacob Kongsted", title = "On the importance of excited state dynamic response electron correlation in polarizable embedding methods", journal = j-J-COMPUT-CHEM, volume = "33", number = "25", pages = "2012--2022", day = "30", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23032", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jun 2012", } @Article{Reckien:2012:IED, author = "Werner Reckien and Florian Janetzko and Michael F. Peintinger and Thomas Bredow", title = "Implementation of empirical dispersion corrections to density functional theory for periodic systems", journal = j-J-COMPUT-CHEM, volume = "33", number = "25", pages = "2023--2031", day = "30", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23037", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jun 2012", } @Article{Wilson:2012:PHE, author = "Brent R. Wilson and Nathan J. DeYonker and Angela K. Wilson", title = "Prediction of hydrocarbon enthalpies of formation by various thermochemical schemes", journal = j-J-COMPUT-CHEM, volume = "33", number = "25", pages = "2032--2042", day = "30", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23038", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2012", } @Article{Hinsen:2012:SNU, author = "Konrad Hinsen and Eric Pellegrini and S{\l}awomir Stachura and Gerald R. Kneller", title = "Software News and Updates: {n Moldyn 3}: Using task farming for a parallel spectroscopy-oriented analysis of molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "33", number = "25", pages = "2043--2048", day = "30", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23035", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jun 2012", } @Article{Anonymous:2012:CIIc, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 33, Issue 25", journal = j-J-COMPUT-CHEM, volume = "33", number = "25", pages = "iii--iv", day = "30", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23098", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Aug 2012", } @Article{Anonymous:2012:CIVc, author = "Anonymous", title = "Cover Image, Volume 33, Issue 25", journal = j-J-COMPUT-CHEM, volume = "33", number = "25", pages = "i--ii", day = "30", month = sep, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23097", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Aug 2012", } @Article{Roscioni:2012:DTC, author = "Otello M. Roscioni and Edmond P. F. Lee and John M. Dyke", title = "Development and testing of a compact basis set for use in effective core potential calculations on rhodium complexes", journal = j-J-COMPUT-CHEM, volume = "33", number = "26", pages = "2049--2057", day = "5", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23034", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jun 2012", } @Article{Glushkov:2012:OCM, author = "V. N. Glushkov and X. Assfeld", title = "On orthogonality constrained multiple core-hole states and optimized effective potential method", journal = j-J-COMPUT-CHEM, volume = "33", number = "26", pages = "2058--2066", day = "5", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23041", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2012", } @Article{Schwabe:2012:AFT, author = "Tobias Schwabe", title = "Accurate and fast treatment of large molecular systems: {Assessment} of {CEPA} and {pCCSD} within the local pair natural orbital approximation", journal = j-J-COMPUT-CHEM, volume = "33", number = "26", pages = "2067--2072", day = "5", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23042", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2012", } @Article{Varadwaj:2012:EST, author = "Pradeep R. Varadwaj and Arpita Varadwaj and Gilles H. Peslherbe", title = "An electronic structure theory investigation of the physical chemistry of the intermolecular complexes of cyclopropenylidene with hydrogen halides", journal = j-J-COMPUT-CHEM, volume = "33", number = "26", pages = "2073--2082", day = "5", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23043", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jun 2012", } @Article{Rabilloud:2012:SSC, author = "F. Rabilloud", title = "Structure and stability of coinage metal fluoride and chloride clusters {(M$_n$F$_n$ and M$_n$Cl$_n$, M = Cu, Ag, or Au; $ n = 1 $--$6$ )}", journal = j-J-COMPUT-CHEM, volume = "33", number = "26", pages = "2083--2091", day = "5", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23044", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jun 2012", } @Article{Futera:2012:BPS, author = "Zden{\u{e}}k Futera and James A. Platts and Jaroslav V. Burda", title = "Binding of piano-stool {Ru(II)} complexes to {DNA}; {QM\slash MM} study", journal = j-J-COMPUT-CHEM, volume = "33", number = "26", pages = "2092--2101", day = "5", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23045", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jun 2012", } @Article{Wessel:2012:EST, author = "C. Wessel and C. Reimann and A. M{\"u}ller and D. Weber and M. Lerch and T. Ressler and T. Bredow and R. Dronskowski", title = "Electronic structure and thermodynamics of {V$_2$O$_3$} polymorphs", journal = j-J-COMPUT-CHEM, volume = "33", number = "26", pages = "2102--2107", day = "5", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23046", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jun 2012", } @Article{Meier:2012:IGB, author = "Katharina Meier and Nathan Schmid and Wilfred F. van Gunsteren", title = "Interfacing the {GROMOS} (bio)molecular simulation software to quantum-chemical program packages", journal = j-J-COMPUT-CHEM, volume = "33", number = "26", pages = "2108--2117", day = "5", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23047", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jun 2012", } @Article{daSilva:2012:DFT, author = "Lu{\'\i}s Pinto da Silva and Joaquim C. G. Esteves da Silva", title = "Density functional theory study of 1,2-dioxetanone decomposition in condensed phase", journal = j-J-COMPUT-CHEM, volume = "33", number = "26", pages = "2118--2123", day = "5", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.22997", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See comment \cite{Roca-Sanjuan:2012:LEC} and reply \cite{daSilva:2012:LER}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2012", } @Article{Roca-Sanjuan:2012:LEC, author = "Daniel Roca-Sanju{\'a}n and Marcus Lundberg and David A. Mazziotti and Roland Lindh", title = "Letters to the Editor: Comment on {``Density functional theory study of 1,2-dioxetanone decomposition in condensed phase''}", journal = j-J-COMPUT-CHEM, volume = "33", number = "26", pages = "2124--2126", day = "5", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23040", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{daSilva:2012:DFT,daSilva:2012:LER}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2012", } @Article{daSilva:2012:LER, author = "Lu{\'\i}s Pinto da Silva and Joaquim C. G. Esteves da Silva", title = "Letters to the Editor: Response to {``Comment on density functional theory study of 1,2-dioxetanone decomposition in condensed phase''}", journal = j-J-COMPUT-CHEM, volume = "33", number = "26", pages = "2127--2130", day = "5", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23039", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{daSilva:2012:DFT,Roca-Sanjuan:2012:LEC}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jun 2012", } @Article{Anonymous:2012:CIId, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 33, Issue 26", journal = j-J-COMPUT-CHEM, volume = "33", number = "26", pages = "iii--iv", day = "5", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23126", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Sep 2012", } @Article{Anonymous:2012:CIVd, author = "Anonymous", title = "Cover Image, Volume 33, Issue 26", journal = j-J-COMPUT-CHEM, volume = "33", number = "26", pages = "i--ii", day = "5", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23125", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Sep 2012", } @Article{Marais:2012:ECM, author = "Patrick Marais and Julian Kenwood and Keegan Carruthers Smith and Michelle M. Kuttel and James Gain", title = "Efficient compression of molecular dynamics trajectory files", journal = j-J-COMPUT-CHEM, volume = "33", number = "27", pages = "2131--2141", day = "15", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23050", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jun 2012", } @Article{Guo:2012:XEO, author = "Wenping Guo and Anan Wu and Igor Ying Zhang and Xin Xu", title = "{XO}: an extended {ONIOM} method for accurate and efficient modeling of large systems", journal = j-J-COMPUT-CHEM, volume = "33", number = "27", pages = "2142--2160", day = "15", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23051", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jul 2012", } @Article{Hunter:2012:DBS, author = "Ruairidh S. Hunter and Tanja van Mourik", title = "{DNA} base stacking: the stacked uracil\slash uracil and thymine\slash thymine minima", journal = j-J-COMPUT-CHEM, volume = "33", number = "27", pages = "2161--2172", day = "15", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23052", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jun 2012", } @Article{Gavrish:2012:AER, author = "Sergey P. Gavrish", title = "Approximate expressions and the relationship between pyramidalization (out-of-plane deformation) characteristics of trigonal centers", journal = j-J-COMPUT-CHEM, volume = "33", number = "27", pages = "2173--2179", day = "15", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23053", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jun 2012", } @Article{Delgado-Jaime:2012:SNU, author = "Mario Ulises Delgado-Jaime and Serena DeBeer", title = "Software News and Updates: Expedited analysis of {DFT} outputs: {Introducing} moanalyzer", journal = j-J-COMPUT-CHEM, volume = "33", number = "27", pages = "2180--2185", day = "15", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23028", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Jun 2012", } @Article{Weymuth:2012:SNU, author = "Thomas Weymuth and Moritz P. Haag and Karin Kiewisch and Sandra Luber and Stephan Schenk and Christoph R. Jacob and Carmen Herrmann and Johannes Neugebauer and Markus Reiher", title = "Software News and Updates: {{\sc MoViPac}}: {Vibrational} spectroscopy with a robust meta-program for massively parallel standard and inverse calculations", journal = j-J-COMPUT-CHEM, volume = "33", number = "27", pages = "2186--2198", day = "15", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23036", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Jun 2012", } @Article{Konc:2012:SNU, author = "Janez Konc and Matja{\v{z}} Depolli and Roman Trobec and Kati Rozman and Du{\v{s}}anka Jane{\v{z}}i{\v{c}}", title = "Software News and Updates: {Parallel-ProBiS}: Fast parallel algorithm for local structural comparison of protein structures and binding sites", journal = j-J-COMPUT-CHEM, volume = "33", number = "27", pages = "2199--2203", day = "15", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23048", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Jun 2012", } @Article{Garberoglio:2012:SNU, author = "Giovanni Garberoglio", title = "Software News and Updates: {OBGMX}: a {Web}-based generator of {GROMACS} topologies for molecular and periodic systems using the universal force field", journal = j-J-COMPUT-CHEM, volume = "33", number = "27", pages = "2204--2208", day = "15", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23049", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Jun 2012", } @Article{Malolepsza:2012:ESA, author = "Edyta Ma{\l}olepsza and Birgit Strodel and Mey Khalili and Semen Trygubenko and Szilard Fejer and Joanne M. Carr and David J. Wales", title = "Erratum: {``Symmetrization of the AMBER and CHARMM force fields'' [J. Comp. Chem. {\bf 31}, 1402]}", journal = j-J-COMPUT-CHEM, volume = "33", number = "27", pages = "2209--2209", day = "15", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23064", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Malolepsza:2010:SAC}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2012", } @Article{Chiba:2012:EEP, author = "Shuntaro Chiba and Yuichi Harano and Roland Roth and Masahiro Kinoshita and Minoru Sakurai", title = "Errata: {``Evaluation of protein-ligand binding free energy focused on its entropic components'' [J. Comp. Chem. {\bf 33}, 550--560]}", journal = j-J-COMPUT-CHEM, volume = "33", number = "27", pages = "2210--2210", day = "15", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23084", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Chiba:2012:EPL}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Aug 2012", } @Article{Anonymous:2012:CIIe, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 33, Issue 27", journal = j-J-COMPUT-CHEM, volume = "33", number = "27", pages = "iii--iv", day = "15", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23133", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Sep 2012", } @Article{Anonymous:2012:CIVe, author = "Anonymous", title = "Cover Image, Volume 33, Issue 27", journal = j-J-COMPUT-CHEM, volume = "33", number = "27", pages = "i--ii", day = "15", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23132", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:10 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Sep 2012", } @Article{Ouk:2012:TST, author = "Chanda-Malis Ouk and Natalia Zvereva-Lo{\"e}te and Yohann Scribano and B{\'e}atrice Bussery-Honvault", title = "Transition state theory thermal rate constants and {RRKM}-based branching ratios for the {N($^2$D) + CH$_4$} reaction based on multi-state and multi-reference ab initio calculations of interest for the {Titan}'s chemistry", journal = j-J-COMPUT-CHEM, volume = "33", number = "28", pages = "2211--2224", day = "30", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23054", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", keywords = "Titan (moon of Saturn)", onlinedate = "10 Jul 2012", } @Article{Wolf:2012:ENN, author = "Maarten G. Wolf and Gerrit Groenhof", title = "Evaluating nonpolarizable nucleic acid force fields: a systematic comparison of the nucleobases hydration free energies and chloroform-to-water partition coefficients", journal = j-J-COMPUT-CHEM, volume = "33", number = "28", pages = "2225--2232", day = "30", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23055", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jul 2012", } @Article{Gotze:2012:BHN, author = "Jan P. G{\"o}tze and Claudio Greco and Roland Mitri{\'c} and Vlasta Bona{\v{c}}i{\'c}-Kouteck{\'y} and Peter Saalfrank", title = "{BLUF} hydrogen network dynamics and {UV\slash Vis} spectra: a combined molecular dynamics and quantum chemical study", journal = j-J-COMPUT-CHEM, volume = "33", number = "28", pages = "2233--2242", day = "30", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23056", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jul 2012", } @Article{Wang:2012:EPD, author = "Jian Wang and Yu Wang and Jesus M. Ugalde", title = "Electron-pair density decomposition for core--valence separable systems", journal = j-J-COMPUT-CHEM, volume = "33", number = "28", pages = "2243--2249", day = "30", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23059", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jul 2012", } @Article{Ghysels:2012:CNM, author = "An Ghysels and Benjamin T. Miller and Frank C. {Pickard IV} and Bernard R. Brooks", title = "Comparing normal modes across different models and scales: {Hessian} reduction versus coarse-graining", journal = j-J-COMPUT-CHEM, volume = "33", number = "28", pages = "2250--2275", day = "30", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23076", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Sep 2012", } @Article{Orlando:2012:SNU, author = "Roberto Orlando and Massimo Delle Piane and Ian J. Bush and Piero Ugliengo and Matteo Ferrabone and Roberto Dovesi", title = "Software News and Updates: a new massively parallel version of {CRYSTAL} for large systems on high performance computing architectures", journal = j-J-COMPUT-CHEM, volume = "33", number = "28", pages = "2276--2284", day = "30", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23072", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jul 2012", } @Article{Anonymous:2012:CIIf, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 33, Issue 28", journal = j-J-COMPUT-CHEM, volume = "33", number = "28", pages = "iii--iv", day = "30", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23141", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Sep 2012", } @Article{Anonymous:2012:CIVf, author = "Anonymous", title = "Cover Image, Volume 33, Issue 28", journal = j-J-COMPUT-CHEM, volume = "33", number = "28", pages = "i--ii", day = "30", month = oct, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23140", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Sep 2012", } @Article{Gereben:2012:RCC, author = "Orsolya Gereben and L{\'a}szl{\'o} Pusztai", title = "{RMC\_POT}: a computer code for reverse {Monte Carlo} modeling the structure of disordered systems containing molecules of arbitrary complexity", journal = j-J-COMPUT-CHEM, volume = "33", number = "29", pages = "2285--2291", day = "5", month = nov, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23058", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jul 2012", } @Article{Paschoal:2012:RBS, author = "Diego Paschoal and Bruna L. Marcial and Juliana Fedoce Lopes and Wagner B. De Almeida and H{\'e}lio F. Dos Santos", title = "The role of the basis set and the level of quantum mechanical theory in the prediction of the structure and reactivity of cisplatin", journal = j-J-COMPUT-CHEM, volume = "33", number = "29", pages = "2292--2302", day = "5", month = nov, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23061", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jul 2012", } @Article{Vener:2012:IHB, author = "M. V. Vener and A. N. Egorova and A. V. Churakov and V. G. Tsirelson", title = "Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: {DFT} computations with periodic boundary conditions", journal = j-J-COMPUT-CHEM, volume = "33", number = "29", pages = "2303--2309", day = "5", month = nov, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23062", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jul 2012", } @Article{Kessler:2012:BEF, author = "Ji{\v{r}}{\'\i} Kessler and Milan Jakubek and Bohumil Dolensk{\'y} and Petr Bou{\v{r}}", title = "Binding energies of five molecular pincers calculated by explicit and implicit solvent models", journal = j-J-COMPUT-CHEM, volume = "33", number = "29", pages = "2310--2317", day = "5", month = nov, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23063", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jul 2012", } @Article{Tsipis:2012:PES, author = "Athanassios C. Tsipis and Dimitrios N. Gkarmpounis", title = "Probing the electronic structure, chemical bonding, and excitation spectra of {[CuE]$^{+ / 0 / -}$ (E = 14 group element)} diatomics employing {DFT} and ab initio methods", journal = j-J-COMPUT-CHEM, volume = "33", number = "29", pages = "2318--2331", day = "5", month = nov, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23065", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jul 2012", } @Article{Coccia:2012:QMC, author = "Emanuele Coccia and Leonardo Guidoni", title = "Quantum {Monte Carlo} study of the retinal minimal model {C$_5$H$_6$NH$_2^+$}", journal = j-J-COMPUT-CHEM, volume = "33", number = "29", pages = "2332--2339", day = "5", month = nov, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23071", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jul 2012", } @Article{Mishra:2012:CPM, author = "Sushil Kumar Mishra and Johan Sund and Johan {\AA}qvist and Jaroslav Ko{\v{c}}a", title = "Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models", journal = j-J-COMPUT-CHEM, volume = "33", number = "29", pages = "2340--2350", day = "5", month = nov, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23081", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2012", } @Article{Hofinger:2012:GAC, author = "Siegfried H{\"o}finger and Angela Acocella and Sergiu C. Pop and Tetsu Narumi and Kenji Yasuoka and Titus Beu and Francesco Zerbetto", title = "{GPU}-accelerated computation of electron transfer", journal = j-J-COMPUT-CHEM, volume = "33", number = "29", pages = "2351--2356", day = "5", month = nov, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23082", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jul 2012", } @Article{Farrell:2012:SNU, author = "Damien Farrell and Jens Erik Nielsen", title = "Software News and Updates: {DataPipeline}: {Automated} importing and fitting of large amounts of biophysical data", journal = j-J-COMPUT-CHEM, volume = "33", number = "29", pages = "2357--2362", day = "5", month = nov, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23066", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jul 2012", } @Article{Anonymous:2012:CIIg, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 33, Issue 29", journal = j-J-COMPUT-CHEM, volume = "33", number = "29", pages = "iii--iv", day = "5", month = nov, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23148", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Sep 2012", } @Article{Anonymous:2012:CIVg, author = "Anonymous", title = "Cover Image, Volume 33, Issue 29", journal = j-J-COMPUT-CHEM, volume = "33", number = "29", pages = "i--ii", day = "5", month = nov, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23147", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Sep 2012", } @Article{Weinhold:2012:NBO, author = "Frank Weinhold", title = "Natural bond orbital analysis: a critical overview of relationships to alternative bonding perspectives", journal = j-J-COMPUT-CHEM, volume = "33", number = "30", pages = "2363--2379", day = "15", month = nov, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23060", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2012", } @Article{Laury:2012:VFS, author = "Marie L. Laury and Matthew J. Carlson and Angela K. Wilson", title = "Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets", journal = j-J-COMPUT-CHEM, volume = "33", number = "30", pages = "2380--2387", day = "15", month = nov, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23073", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jul 2012", } @Article{Sharma:2012:CPV, author = "Ity Sharma and George A. Kaminski", title = "Calculating {pK$_a$} values for substituted phenols and hydration energies for other compounds with the first-order fuzzy-border continuum solvation model", journal = j-J-COMPUT-CHEM, volume = "33", number = "30", pages = "2388--2399", day = "15", month = nov, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23074", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jul 2012", } @Article{Gonzalez-Navarrete:2012:EFD, author = "Patricio Gonz{\'a}lez-Navarrete and Luis R. Domingo and Juan Andr{\'e}s and Slawomir Berski and Bernard Silvi", title = "Electronic fluxes during {Diels--Alder} reactions involving 1,2-benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory", journal = j-J-COMPUT-CHEM, volume = "33", number = "30", pages = "2400--2411", day = "15", month = nov, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23085", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Aug 2012", } @Article{Solovyov:2012:MEU, author = "Ilia A. Solov'yov and Alexander V. Yakubovich and Pavel V. Nikolaev and Ilya Volkovets and Andrey V. Solov'yov", title = "{MesoBioNano explorer} --- a universal program for multiscale computer simulations of complex molecular structure and dynamics", journal = j-J-COMPUT-CHEM, volume = "33", number = "30", pages = "2412--2439", day = "15", month = nov, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23086", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Sep 2012", } @Article{Weinhold:2012:SNU, author = "Frank Weinhold", title = "Software News and Updates: Natural bond critical point analysis: Quantitative relationships between natural bond orbital-based and {QTAIM}-based topological descriptors of chemical bonding", journal = j-J-COMPUT-CHEM, volume = "33", number = "30", pages = "2440--2449", day = "15", month = nov, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23057", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2012", } @Article{Anonymous:2012:CIIh, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 33, Issue 30", journal = j-J-COMPUT-CHEM, volume = "33", number = "30", pages = "iii--iv", day = "15", month = nov, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23160", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Oct 2012", } @Article{Anonymous:2012:CIVh, author = "Anonymous", title = "Cover Image, Volume 33, Issue 30", journal = j-J-COMPUT-CHEM, volume = "33", number = "30", pages = "i--ii", day = "15", month = nov, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23159", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:11 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Oct 2012", } @Article{Yu:2012:ECG, author = "Wenbo Yu and Xibing He and Kenno Vanommeslaeghe and Alexander D. {MacKerell Jr.}", title = "Extension of the {CHARMM} general force field to sulfonyl-containing compounds and its utility in biomolecular simulations", journal = j-J-COMPUT-CHEM, volume = "33", number = "31", pages = "2451--2468", day = "5", month = dec, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23067", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jul 2012", } @Article{Zhang:2012:REFb, author = "Shuming Zhang", title = "A reliable and efficient first principles-based method for predicting {pK$_a$} values. 4. organic bases", journal = j-J-COMPUT-CHEM, volume = "33", number = "31", pages = "2469--2482", day = "5", month = dec, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23068", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2012", } @Article{Tyka:2012:ESP, author = "Michael D. Tyka and Kenneth Jung and David Baker", title = "Efficient sampling of protein conformational space using fast loop building and batch minimization on highly parallel computers", journal = j-J-COMPUT-CHEM, volume = "33", number = "31", pages = "2483--2491", day = "5", month = dec, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23069", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2012", } @Article{Asaduzzaman:2012:RBD, author = "Abu Md. Asaduzzaman and Guy A. G. Chappellaz and Georg Schreckenbach", title = "Relationship between dye--iodine binding and cell voltage in dye-sensitized solar cells: a quantum-mechanical look", journal = j-J-COMPUT-CHEM, volume = "33", number = "31", pages = "2492--2497", day = "5", month = dec, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23070", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2012", } @Article{Li:2012:VRE, author = "Bu-Tong Li and Zi-Zhang Wei and Hai-Shun Wu", title = "The valence and {Rydberg} excited states of {CH$_2$}: a theoretical exploration", journal = j-J-COMPUT-CHEM, volume = "33", number = "31", pages = "2498--2503", day = "5", month = dec, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23075", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jul 2012", } @Article{Flick:2012:MLB, author = "Johannes Flick and Frank Tristram and Wolfgang Wenzel", title = "Modeling loop backbone flexibility in receptor-ligand docking simulations", journal = j-J-COMPUT-CHEM, volume = "33", number = "31", pages = "2504--2515", day = "5", month = dec, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23087", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Aug 2012", } @Article{Han:2012:CMB, author = "Yunqing Han and Tianxiang Li and Kozo Saito", title = "Comprehensive method based on model free method and {IKP} method for evaluating kinetic parameters of solid state reactions", journal = j-J-COMPUT-CHEM, volume = "33", number = "31", pages = "2516--2525", day = "5", month = dec, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23091", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Aug 2012", } @Article{Vega:2012:SNU, author = "David Vega and Yosslen Aray and Jes{\'u}s Rodr{\'\i}guez", title = "Software News and Updates: {C} library for topological study of the electronic charge density", journal = j-J-COMPUT-CHEM, volume = "33", number = "31", pages = "2526--2531", day = "5", month = dec, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23083", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Aug 2012", } @Article{Anonymous:2012:CIIi, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 33, Issue 31", journal = j-J-COMPUT-CHEM, volume = "33", number = "31", pages = "iii--iv", day = "5", month = dec, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23172", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2012", } @Article{Anonymous:2012:CIVi, author = "Anonymous", title = "Cover Image, Volume 33, Issue 31", journal = j-J-COMPUT-CHEM, volume = "33", number = "31", pages = "i--ii", day = "5", month = dec, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23171", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2012", } @Article{Ferro-Costas:2012:QBE, author = "David Ferro-Costas and Nicol{\'a}s Otero and Ana M. Gra{\~n}a and Ricardo A. Mosquera", title = "A {QTAIM}-based energy partitioning for understanding the physical origin of conformational preferences: {Application} to the {Z} effect in {O\doublebond{}C\bond{}X\bond{}R} and related units", journal = j-J-COMPUT-CHEM, volume = "33", number = "32", pages = "2533--2543", day = "15", month = dec, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23090", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Aug 2012", } @Article{Kalugina:2012:SHV, author = "Yulia N. Kalugina and Mikhail A. Buldakov and Victor N. Cherepanov", title = "Static hyperpolarizability of the {van der Waals} complex {CH$_4$N$_2$}", journal = j-J-COMPUT-CHEM, volume = "33", number = "32", pages = "2544--2553", day = "15", month = dec, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23093", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Aug 2012", } @Article{Heinzerling:2012:FFF, author = "Lennart Heinzerling and Robert Klein and Matthias Rarey", title = "Fast force field-based optimization of protein--ligand complexes with graphics processor", journal = j-J-COMPUT-CHEM, volume = "33", number = "32", pages = "2554--2565", day = "15", month = dec, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23094", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Aug 2012", } @Article{Oehme:2012:EAC, author = "Daniel P. Oehme and Robert T. C. Brownlee and David J. D. Wilson", title = "Effect of atomic charge, solvation, entropy, and ligand protonation state on {MM-PB(GB)SA} binding energies of {HIV} protease", journal = j-J-COMPUT-CHEM, volume = "33", number = "32", pages = "2566--2580", day = "15", month = dec, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23095", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Aug 2012", } @Article{Hacene:2012:AVE, author = "Mohamed Hacene and Ani Anciaux-Sedrakian and Xavier Rozanska and Diego Klahr and Thomas Guignon and Paul Fleurat-Lessard", title = "Accelerating {VASP} electronic structure calculations using graphic processing units", journal = j-J-COMPUT-CHEM, volume = "33", number = "32", pages = "2581--2589", day = "15", month = dec, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23096", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Aug 2012", } @Article{Riojas:2012:PAD, author = "Amanda G. Riojas and Joshua R. John and T. Gavin Williams and Angela K. Wilson", title = "Proton affinities of deoxyribonucleosides via the {ONIOM-ccCA} methodology", journal = j-J-COMPUT-CHEM, volume = "33", number = "32", pages = "2590--2601", day = "15", month = dec, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23102", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2012", } @Article{Strunk:2012:SNU, author = "T. Strunk and M. Wolf and M. Brieg and K. Klenin and A. Biewer and F. Tristram and M. Ernst and P. J. Kleine and N. Heilmann and I. Kondov and W. Wenzel", title = "Software News and Updates: {SIMONA 1.0}: an efficient and versatile framework for stochastic simulations of molecular and nanoscale systems", journal = j-J-COMPUT-CHEM, volume = "33", number = "32", pages = "2602--2613", day = "15", month = dec, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23089", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Aug 2012", } @Article{Guo:2012:RPP, author = "Jianxiu Guo and Nini Rao and Guangxiong Liu and Yong Yang and Gang Wang", title = "Retracted: {Predicting} protein folding rates using the concept of {Chou}'s pseudo amino acid composition", journal = j-J-COMPUT-CHEM, volume = "33", number = "32", pages = "2614--2614", day = "15", month = dec, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23134", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Guo:2011:PPF}. From the publisher: ``The retraction has been agreed due to significant overlap with respect to another article, `Predicting Protein Folding Rate from Amino Acid Sequence,' published in Progress in Biochemistry and Biophysics (2010, {\bf 37}, 1331) and authored by a subset of the present authors.''", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Oct 2012", } @Article{Anonymous:2012:CIIj, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 33, Issue 32", journal = j-J-COMPUT-CHEM, volume = "33", number = "32", pages = "iii--iv", day = "15", month = dec, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23186", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Nov 2012", } @Article{Anonymous:2012:CIVj, author = "Anonymous", title = "Cover Image, Volume 33, Issue 32", journal = j-J-COMPUT-CHEM, volume = "33", number = "32", pages = "i--ii", day = "15", month = dec, year = "2012", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23185", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Nov 2012", } @Article{Anonymous:2013:CIVa, author = "Anonymous", title = "Cover Image, Volume 34, Issue 1", journal = j-J-COMPUT-CHEM, volume = "34", number = "1", pages = "i--ii", day = "5", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23195", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Nov 2012", } @Article{Anonymous:2013:CIIa, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 1", journal = j-J-COMPUT-CHEM, volume = "34", number = "1", pages = "iii--iv", day = "5", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23196", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Nov 2012", } @Article{Brooks:2013:ENP, author = "Charles L. {Brooks III} and Masahiro Ehara and Gernot Frenking and Peter R. Schreiner", title = "Editorials: New paint and a new engine", journal = j-J-COMPUT-CHEM, volume = "34", number = "1", pages = "1--1", day = "5", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23187", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Nov 2012", } @Article{Pinsky:2013:CSA, author = "Mark Pinsky and Amir Zait and Maayan Bonjack and David Avnir", title = "Continuous symmetry analyses: {C$_{nv}$} and {D$_n$} measures of molecules, complexes, and proteins", journal = j-J-COMPUT-CHEM, volume = "34", number = "1", pages = "2--9", day = "5", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23092", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Aug 2012", } @Article{Pape:2013:DDM, author = "Susanne Pape and Franziska Hoffgaard and Mirjam D{\"u}r and Kay Hamacher", title = "Distance dependency and minimum amino acid alphabets for decoy scoring potentials", journal = j-J-COMPUT-CHEM, volume = "34", number = "1", pages = "10--20", day = "5", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23099", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2012", } @Article{Matsui:2013:CSC, author = "Toru Matsui and Yasutaka Kitagawa and Mitsutaka Okumura and Yasuteru Shigeta and Shigeyoshi Sakaki", title = "Consistent scheme for computing standard hydrogen electrode and redox potentials", journal = j-J-COMPUT-CHEM, volume = "34", number = "1", pages = "21--26", day = "5", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23100", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Aug 2012", } @Article{Samsonyuk:2013:CSP, author = "Andriy Samsonyuk and Christoph Scheurer", title = "Configuration space partitioning and matrix buildup scaling for the vibrational configuration interaction method", journal = j-J-COMPUT-CHEM, volume = "34", number = "1", pages = "27--37", day = "5", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23101", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Aug 2012", } @Article{Song:2013:EAC, author = "Jinshuai Song and Zhenhua Chen and Sason Shaik and Wei Wu", title = "An efficient algorithm for complete active space valence bond self-consistent field calculation", journal = j-J-COMPUT-CHEM, volume = "34", number = "1", pages = "38--48", day = "5", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23103", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2012", } @Article{Drujon:2013:PHC, author = "J. Drujon and Y. Carissan", title = "Pseudopotentials for hybridized carbon atoms", journal = j-J-COMPUT-CHEM, volume = "34", number = "1", pages = "49--59", day = "5", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23104", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Sep 2012", } @Article{Yang:2013:RWA, author = "Jin Yang and Paul J. Dauenhauer and Ashwin Ramasubramaniam", title = "The role of water in the adsorption of oxygenated aromatics on {Pt} and {Pd}", journal = j-J-COMPUT-CHEM, volume = "34", number = "1", pages = "60--66", day = "5", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23107", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2012", } @Article{Liu:2013:FNM, author = "Yu Liu and Lei Zhao and Wentao Li and Dongyu Zhao and Miao Song and Yongliang Yang", title = "{FIPSDock}: a new molecular docking technique driven by fully informed swarm optimization algorithm", journal = j-J-COMPUT-CHEM, volume = "34", number = "1", pages = "67--75", day = "5", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23108", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 1 12:11:12 MST 2012", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2012", } @Article{Anonymous:2013:CIVb, author = "Anonymous", title = "Cover Image, Volume 34, Issue 2", journal = j-J-COMPUT-CHEM, volume = "34", number = "2", pages = "i--ii", day = "15", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23202", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:12 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Dec 2012", } @Article{Anonymous:2013:CIIb, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 2", journal = j-J-COMPUT-CHEM, volume = "34", number = "2", pages = "iii--iv", day = "15", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23203", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:12 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Dec 2012", } @Article{Randic:2013:VES, author = "Milan Randi{\'c}", title = "Very efficient search for nucleotide alignments", journal = j-J-COMPUT-CHEM, volume = "34", number = "2", pages = "77--82", day = "15", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23105", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:12 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Sep 2012", } @Article{Uejima:2013:GOF, author = "Yutaka Uejima and Ryo Maezono", title = "{GPGPU} for orbital function evaluation with a new updating scheme", journal = j-J-COMPUT-CHEM, volume = "34", number = "2", pages = "83--94", day = "15", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23106", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:12 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2012", } @Article{Zhao:2013:FPC, author = "Yutong Zhao and Fu Kit Sheong and Jian Sun and Pedro Sander and Xuhui Huang", title = "A fast parallel clustering algorithm for molecular simulation trajectories", journal = j-J-COMPUT-CHEM, volume = "34", number = "2", pages = "95--104", day = "15", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23110", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:12 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Sep 2012", } @Article{Mach:2013:AMC, author = "Paul Mach and Patrice Koehl", title = "An analytical method for computing atomic contact areas in biomolecules", journal = j-J-COMPUT-CHEM, volume = "34", number = "2", pages = "105--120", day = "15", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23111", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:12 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Sep 2012", } @Article{Liu:2013:ADI, author = "Yuan Liu and Jijun Zhao and Fengyu Li and Zhongfang Chen", title = "Appropriate description of intermolecular interactions in the methane hydrates: an assessment of {DFT} methods", journal = j-J-COMPUT-CHEM, volume = "34", number = "2", pages = "121--131", day = "15", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23112", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:12 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Sep 2012", } @Article{Spill:2013:CRE, author = "Yannick G. Spill and Guillaume Bouvier and Michael Nilges", title = "A convective replica-exchange method for sampling new energy basins", journal = j-J-COMPUT-CHEM, volume = "34", number = "2", pages = "132--140", day = "15", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23113", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:12 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See erratum \cite{Spill:2013:ECR}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Sep 2012", } @Article{Bushnell:2013:APH, author = "Eric A. C. Bushnell and James W. Gauld", title = "An assessment of pure, hybrid, meta, and hybrid-meta {GGA} density functional theory methods for open-shell systems: the case of the nonheme iron enzyme {8R--LOX}", journal = j-J-COMPUT-CHEM, volume = "34", number = "2", pages = "141--148", day = "15", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23114", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:12 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Sep 2012", } @Article{Yamada:2013:VDE, author = "Kenta Yamada and Nobuaki Koga", title = "Variationally determined electronic states for the theoretical analysis of intramolecular interaction. {II}. {Qualitative} nature of the {P\bond{}O} bond in phosphine oxides", journal = j-J-COMPUT-CHEM, volume = "34", number = "2", pages = "149--161", day = "15", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23118", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:12 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Sep 2012", } @Article{Anonymous:2013:CIVc, author = "Anonymous", title = "Cover Image, Volume 34, Issue 3", journal = j-J-COMPUT-CHEM, volume = "34", number = "3", pages = "i--ii", day = "30", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23226", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:14 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2012", } @Article{Anonymous:2013:CIIc, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 3", journal = j-J-COMPUT-CHEM, volume = "34", number = "3", pages = "iii--iv", day = "30", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23227", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:14 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2012", } @Article{Zhong:2013:BST, author = "Yang Zhong and Sandeep Patel", title = "Binding structures of tri-{N}-acetyl-$ \beta $-glucosamine in hen egg white lysozyme using molecular dynamics with a polarizable force field", journal = j-J-COMPUT-CHEM, volume = "34", number = "3", pages = "163--174", day = "30", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23109", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:14 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Oct 2012", } @Article{Evarestov:2013:BBN, author = "Robert A. Evarestov and Andrei V. Bandura and Dmitrii D. Kuruch", title = "{BaTiO$_3$}-based nanolayers and nanotubes: First-principles calculations", journal = j-J-COMPUT-CHEM, volume = "34", number = "3", pages = "175--186", day = "30", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23115", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:14 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Sep 2012", } @Article{Jambeck:2013:PAC, author = "Joakim P. M. J{\"a}mbeck and Francesca Mocci and Alexander P. Lyubartsev and Aatto Laaksonen", title = "Partial atomic charges and their impact on the free energy of solvation", journal = j-J-COMPUT-CHEM, volume = "34", number = "3", pages = "187--197", day = "30", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23117", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:14 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Sep 2012", } @Article{Watanabe:2013:RDP, author = "Hiroshi Watanabe and Marcus Elstner and Thomas Steinbrecher", title = "Rotamer decomposition and protein dynamics: Efficiently analyzing dihedral populations from molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "34", number = "3", pages = "198--205", day = "30", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23119", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:14 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Sep 2012", } @Article{Polestshuk:2013:AIA, author = "Pavel M. Polestshuk", title = "Accurate integration over atomic regions bounded by zero-flux surfaces", journal = j-J-COMPUT-CHEM, volume = "34", number = "3", pages = "206--219", day = "30", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23121", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:14 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Sep 2012", } @Article{Pfleger:2013:GLI, author = "Christopher Pfleger and Sebastian Radestock and Elena Schmidt and Holger Gohlke", title = "Global and local indices for characterizing biomolecular flexibility and rigidity", journal = j-J-COMPUT-CHEM, volume = "34", number = "3", pages = "220--233", day = "30", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23122", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:14 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Sep 2012", } @Article{Porta:2013:EEL, author = "Josep M. Porta and L{\'e}onard Jaillet", title = "Exploring the energy landscapes of flexible molecular loops using higher-dimensional continuation", journal = j-J-COMPUT-CHEM, volume = "34", number = "3", pages = "234--244", day = "30", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23128", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:14 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Sep 2012", } @Article{Roberts:2013:LMH, author = "Elijah Roberts and John E. Stone and Zaida Luthey-Schulten", title = "Lattice microbes: High-performance stochastic simulation method for the reaction-diffusion master equation", journal = j-J-COMPUT-CHEM, volume = "34", number = "3", pages = "245--255", day = "30", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23130", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:14 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Sep 2012", } @Article{Illingworth:2013:ESS, author = "Christopher J. R. Illingworth and Sree V. Chintapalli and Stefano A. Serapian and Andrew D. Miller and Vaclav Veverka and Mark D. Carr and Christopher A. Reynolds", title = "Erratum: {The statistical significance of selected sense--antisense peptide interactions [J. Comp. Chem. {\bf 33}, 1440--1447]}", journal = j-J-COMPUT-CHEM, volume = "34", number = "3", pages = "256--256", day = "30", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23116", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:14 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See \cite{Illingworth:2012:SSS}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Sep 2012", } @Article{Antoniotti:2013:EGP, author = "Paola Antoniotti and Elena Bottizzo and Stefano Borocci and Maria Giordani and Felice Grandinetti", title = "Erratum: {Gas-phase reactions of SiH$_n^+$ ($ n = 1, 2 $ ) with NF$_3$: a computational investigation on the detailed mechanistic aspects [J. Comp. Chem. {\bf 33}, 1918--1926]}", journal = j-J-COMPUT-CHEM, volume = "34", number = "3", pages = "257--257", day = "30", month = jan, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23120", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:14 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See \cite{Antoniotti:2012:GPR}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Sep 2012", } @Article{Anonymous:2013:CIVd, author = "Anonymous", title = "Cover Image, Volume 34, Issue 4", journal = j-J-COMPUT-CHEM, volume = "34", number = "4", pages = "i--ii", day = "5", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23232", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:16 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2013", } @Article{Anonymous:2013:CIId, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 4", journal = j-J-COMPUT-CHEM, volume = "34", number = "4", pages = "iii--iv", day = "5", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23233", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:16 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2013", } @Article{Barigye:2013:RFH, author = "Stephen J. Barigye and Yovani Marrero-Ponce and Yoan Mart{\'\i}nez-L{\'o}pez and Francisco Torrens and Luis Manuel Artiles-Mart{\'\i}nez and Ricardo W. Pino-Urias and Oscar Mart{\'\i}nez-Santiago", title = "Relations frequency hypermatrices in mutual, conditional and joint entropy-based information indices", journal = j-J-COMPUT-CHEM, volume = "34", number = "4", pages = "259--274", day = "5", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23123", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:16 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Sep 2012", } @Article{Baranowska-Laczkowska:2013:NBS, author = "Angelika Baranowska-{\L}{\k{a}}czkowska and Berta Fern{\'a}ndez and Robert Zale{\'s}ny", title = "New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes", journal = j-J-COMPUT-CHEM, volume = "34", number = "4", pages = "275--283", day = "5", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23124", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:16 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Sep 2012", } @Article{Yang:2013:CTS, author = "Li Yang and Alauddin Ahmed and Stanley I. Sandler", title = "Comparison of two simulation methods to compute solvation free energies and partition coefficients", journal = j-J-COMPUT-CHEM, volume = "34", number = "4", pages = "284--293", day = "5", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23127", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:16 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Oct 2012", } @Article{PiEkos:2013:TDD, author = "{\L}ukasz Pi{\k{E}}ko{\'s} and Mariusz Pawe{\l} Mitoraj", title = "Theoretical description of dihydrogen\slash hydride and trihydride molybdocene complexes: an insight from static and molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "34", number = "4", pages = "294--304", day = "5", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23129", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:16 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Sep 2012", } @Article{Liu:2013:EFA, author = "Hongguang Liu and Jin Yong Lee", title = "Electric field assisted oxygen removal from the basal plane of the graphitic material", journal = j-J-COMPUT-CHEM, volume = "34", number = "4", pages = "305--310", day = "5", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23131", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:16 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Sep 2012", } @Article{Huang:2013:NSD, author = "Sheng-You Huang and Xiaoqin Zou", title = "A nonredundant structure dataset for benchmarking protein-{RNA} computational docking", journal = j-J-COMPUT-CHEM, volume = "34", number = "4", pages = "311--318", day = "5", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23149", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:16 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Oct 2012", } @Article{Popov:2013:SNU, author = "Alexander V. Popov and Yury N. Vorobjev and Dmitry O. Zharkov", title = "Software News and Updates: {MDTRA}: a molecular dynamics trajectory analyzer with a graphical user interface", journal = j-J-COMPUT-CHEM, volume = "34", number = "4", pages = "319--325", day = "5", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23135", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:16 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Oct 2012", } @Article{Ouyang:2013:SNU, author = "Xuchang Ouyang and Shuo Zhou and Chinh Tran To Su and Zemei Ge and Runtao Li and Chee Keong Kwoh", title = "Software News and Updates: {CovalentDock}: Automated covalent docking with parameterized covalent linkage energy estimation and molecular geometry constraints", journal = j-J-COMPUT-CHEM, volume = "34", number = "4", pages = "326--336", day = "5", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23136", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:16 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Oct 2012", } @Article{Anonymous:2013:CIVe, author = "Anonymous", title = "Cover Image, Volume 34, Issue 5", journal = j-J-COMPUT-CHEM, volume = "34", number = "5", pages = "i--ii", day = "15", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23239", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:18 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jan 2013", } @Article{Anonymous:2013:CIIe, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 5", journal = j-J-COMPUT-CHEM, volume = "34", number = "5", pages = "iii--iv", day = "15", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23240", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:18 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jan 2013", } @Article{Malyszek:2013:AIP, author = "Pawe{\l} Ma{\l}yszek and Jacek Koput", title = "Accurate {Ab} initio potential energy surface and vibration-rotation energy levels of hydrogen peroxide", journal = j-J-COMPUT-CHEM, volume = "34", number = "5", pages = "337--345", day = "15", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23137", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:18 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Oct 2012", } @Article{Erba:2013:ADS, author = "Alessandro Erba and Matteo Ferrabone and Roberto Orlando and Roberto Dovesi", title = "Accurate dynamical structure factors from ab initio lattice dynamics: the case of crystalline silicon", journal = j-J-COMPUT-CHEM, volume = "34", number = "5", pages = "346--354", day = "15", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23138", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:18 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2012", } @Article{Astray:2013:EFP, author = "Gonzalo Astray and Juan F. G{\'a}lvez and Juan C. Mejuto and Oscar A. Moldes and Iago Montoya", title = "Esters flash point prediction using artificial neural networks", journal = j-J-COMPUT-CHEM, volume = "34", number = "5", pages = "355--359", day = "15", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23139", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:18 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Sep 2012", } @Article{Liu:2013:MRT, author = "Hongmei Liu and Hongbo Wang and Jianwei Zhao and Manabu Kiguchi", title = "Molecular rectification in triangularly shaped graphene nanoribbons", journal = j-J-COMPUT-CHEM, volume = "34", number = "5", pages = "360--365", day = "15", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23142", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:18 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2012", } @Article{Kessler:2013:PVS, author = "Ji{\v{r}}{\'\i} Kessler and Martin Dra{\v{c}}{\'\i}nsk{\'y} and Petr Bou{\v{r}}", title = "Parallel variable selection of molecular dynamics clusters as a tool for calculation of spectroscopic properties", journal = j-J-COMPUT-CHEM, volume = "34", number = "5", pages = "366--371", day = "15", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23143", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:18 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Oct 2012", } @Article{Wang:2013:HWM, author = "Binju Wang and Zexing Cao", title = "How water molecules modulate the hydration of {CO$_2$} in water solution: Insight from the cluster-continuum model calculations", journal = j-J-COMPUT-CHEM, volume = "34", number = "5", pages = "372--378", day = "15", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23144", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:18 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Oct 2012", } @Article{Singh:2013:REL, author = "Raman K. Singh and Takao Tsuneda", title = "Reaction energetics on long-range corrected density functional theory: {Diels--Alder} reactions", journal = j-J-COMPUT-CHEM, volume = "34", number = "5", pages = "379--386", day = "15", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23145", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:18 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Oct 2012", } @Article{Lin:2013:CRS, author = "Zhixiong Lin and Wilfred F. van Gunsteren", title = "On the choice of a reference state for one-step perturbation calculations between polar and nonpolar molecules in a polar environment", journal = j-J-COMPUT-CHEM, volume = "34", number = "5", pages = "387--393", day = "15", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23146", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:18 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2012", } @Article{Kadam:2013:SPN, author = "Shantanu Kadam and Kumar Vanka", title = "Solving the problem of negative populations in approximate accelerated stochastic simulations using the representative reaction approach", journal = j-J-COMPUT-CHEM, volume = "34", number = "5", pages = "394--404", day = "15", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23158", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:18 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2012", } @Article{Vanpoucke:2013:EHB, author = "Danny E. P. Vanpoucke and Patrick Bultinck and Isabel {Van Driessche}", title = "Extending {Hirshfeld-I} to bulk and periodic materials", journal = j-J-COMPUT-CHEM, volume = "34", number = "5", pages = "405--417", day = "15", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23088", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:18 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See comment \cite{Manz:2013:LEC} and reply \cite{Vanpoucke:2013:LER}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Aug 2012", } @Article{Manz:2013:LEC, author = "Thomas A. Manz", title = "Letters to the {Editor}: Comment on {``Extending Hirshfeld-I to bulk and periodic materials''}", journal = j-J-COMPUT-CHEM, volume = "34", number = "5", pages = "418--421", day = "15", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23191", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:18 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See \cite{Vanpoucke:2013:EHB,Vanpoucke:2013:LER}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Dec 2012", } @Article{Vanpoucke:2013:LER, author = "Danny E. P. Vanpoucke and Isabel {Van Driessche} and Patrick Bultinck", title = "Letters to the {Editor}: Reply to {`Comment on ``Extending Hirshfeld-I to bulk and periodic materials'''}", journal = j-J-COMPUT-CHEM, volume = "34", number = "5", pages = "422--427", day = "15", month = feb, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23193", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:18 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See \cite{Vanpoucke:2013:EHB,Manz:2013:LEC}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Dec 2012", } @Article{Anonymous:2013:CIVf, author = "Anonymous", title = "Cover Image, Volume 34, Issue 6", journal = j-J-COMPUT-CHEM, volume = "34", number = "6", pages = "i--ii", day = "5", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23252", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:20 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Feb 2013", } @Article{Anonymous:2013:CIIf, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 6", journal = j-J-COMPUT-CHEM, volume = "34", number = "6", pages = "iii--iv", day = "5", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23253", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:20 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Feb 2013", } @Article{Lee:2013:NBO, author = "Louis P. Lee and Daniel J. Cole and Mike C. Payne and Chris-Kriton Skylaris", title = "Natural bond orbital analysis in the {ONETEP} code: Applications to large protein systems", journal = j-J-COMPUT-CHEM, volume = "34", number = "6", pages = "429--444", day = "5", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23150", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:20 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Oct 2012", } @Article{Chitsaz:2013:GHR, author = "Mohsen Chitsaz and Stephen L. Mayo", title = "{GRID}: a high-resolution protein structure refinement algorithm", journal = j-J-COMPUT-CHEM, volume = "34", number = "6", pages = "445--450", day = "5", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23151", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:20 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Oct 2012", } @Article{Peintinger:2013:CGB, author = "Michael F. Peintinger and Daniel Vilela Oliveira and Thomas Bredow", title = "Consistent {Gaussian} basis sets of triple-zeta valence with polarization quality for solid-state calculations", journal = j-J-COMPUT-CHEM, volume = "34", number = "6", pages = "451--459", day = "5", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23153", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:20 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Oct 2012", } @Article{Pipek:2013:EPR, author = "J{\'a}nos Pipek and Szilvia Nagy", title = "An economic prediction of refinement coefficients in wavelet-based adaptive methods for electron structure calculations", journal = j-J-COMPUT-CHEM, volume = "34", number = "6", pages = "460--465", day = "5", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23154", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:20 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Oct 2012", } @Article{Yang:2013:RNI, author = "Jack Yang and Mark P. Waller", title = "Revealing noncovalent interactions in quantum crystallography: Taurine revisited", journal = j-J-COMPUT-CHEM, volume = "34", number = "6", pages = "466--470", day = "5", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23155", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:20 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Oct 2012", } @Article{Neogi:2013:SSA, author = "Soumya Ganguly Neogi and Pinaki Chaudhury", title = "Structure and spectroscopic aspects of water-halide ion clusters: a study based on a conjunction of stochastic and quantum chemical methods", journal = j-J-COMPUT-CHEM, volume = "34", number = "6", pages = "471--491", day = "5", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23156", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:20 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Oct 2012", } @Article{Bosson:2013:BAQ, author = "Ma{\"e}l Bosson and Sergei Grudinin and Stephane Redon", title = "Block-adaptive quantum mechanics: an adaptive divide-and-conquer approach to interactive quantum chemistry", journal = j-J-COMPUT-CHEM, volume = "34", number = "6", pages = "492--504", day = "5", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23157", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:20 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Oct 2012", } @Article{Marques:2013:DIG, author = "Jorge M. C. Marques and Francisco B. Pereira", title = "A detailed investigation on the global minimum structures of mixed rare-gas clusters: Geometry, energetics, and site occupancy", journal = j-J-COMPUT-CHEM, volume = "34", number = "6", pages = "505--517", day = "5", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23161", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:20 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Oct 2012", } @Article{Jenkins:2013:SNU, author = "David D. Jenkins and Jason B. Harris and Elizabeth E. Howell and Robert J. Hinde and Jerome Baudry", title = "Software News and Updates: {STAAR}: Statistical analysis of aromatic rings", journal = j-J-COMPUT-CHEM, volume = "34", number = "6", pages = "518--522", day = "5", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23164", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:20 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Oct 2012", } @Article{Anonymous:2013:CIVg, author = "Anonymous", title = "Cover Image, Volume 34, Issue 7", journal = j-J-COMPUT-CHEM, volume = "34", number = "7", pages = "i--ii", day = "15", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23260", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2013", } @Article{Anonymous:2013:CIIg, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 7", journal = j-J-COMPUT-CHEM, volume = "34", number = "7", pages = "iii--iv", day = "15", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23261", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2013", } @Article{Kaushik:2013:SDS, author = "Ananth P. Kaushik and Paulette Clancy", title = "Solvent-driven symmetry of self-assembled nanocrystal superlattices --- a computational study", journal = j-J-COMPUT-CHEM, volume = "34", number = "7", pages = "523--532", day = "15", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23152", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Oct 2012", } @Article{Rybkin:2013:IDE, author = "Vladimir V. Rybkin and Anton O. Simakov and Vebj{\o}rn Bakken and Simen Reine and Thomas Kj{\ae}rgaard and Trygve Helgaker and Einar Uggerud", title = "Insights into the dynamics of evaporation and proton migration in protonated water clusters from large-scale {Born--Oppenheimer} direct dynamics", journal = j-J-COMPUT-CHEM, volume = "34", number = "7", pages = "533--544", day = "15", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23162", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Oct 2012", } @Article{Ng:2013:RCC, author = "Maggie Ng and Daniel K. W. Mok and Edmond P. F. Lee and John M. Dyke", title = "Rate coefficients of the {CF$_3$CHFCF$_3$ $+$ H $ \rightarrow $ CF$_3$CFCF$_3$ $+$ H$_2$} reaction at different temperatures calculated by transition state theory with ab initio and {DFT} reaction paths", journal = j-J-COMPUT-CHEM, volume = "34", number = "7", pages = "545--557", day = "15", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23163", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Nov 2012", } @Article{Smith:2013:CSE, author = "Shelley A. Smith and Karen E. Hand and Melissa L. Love and Glake Hill and David H. Magers", title = "Conventional strain energies of azetidine and phosphetane: Can density functional theory yield reliable results?", journal = j-J-COMPUT-CHEM, volume = "34", number = "7", pages = "558--565", day = "15", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23165", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Oct 2012", } @Article{Wang:2013:AEM, author = "Jia-Nan Wang and Jun-Ling Jin and Yun Geng and Shi-Ling Sun and Hong-Liang Xu and Ying-Hua Lu and Zhong-Min Su", title = "An accurate and efficient method to predict the electronic excitation energies of {BODIPY} fluorescent dyes", journal = j-J-COMPUT-CHEM, volume = "34", number = "7", pages = "566--575", day = "15", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23168", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Nov 2012", } @Article{Perrin:2013:CSR, author = "Bradley Scott {Perrin Jr.} and Shuqiang Niu and Toshiko Ichiye", title = "Calculating standard reduction potentials of {[4Fe--4S]} proteins", journal = j-J-COMPUT-CHEM, volume = "34", number = "7", pages = "576--582", day = "15", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23169", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Nov 2012", } @Article{Zheng:2013:WPP, author = "Mingyue Zheng and Yanlian Li and Bing Xiong and Hualiang Jiang and Jingkang Shen", title = "Water {PMF} for predicting the properties of water molecules in protein binding site", journal = j-J-COMPUT-CHEM, volume = "34", number = "7", pages = "583--592", day = "15", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23170", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Nov 2012", } @Article{Shim:2013:AXA, author = "Jihyun Shim and Xiao Zhu and Robert B. Best and Alexander D. {MacKerell Jr.}", title = "(Ala){$_4$} {-X-(Ala)$_4$} as a model system for the optimization of the $\chi_1$ and $\chi_2$ amino acid side-chain dihedral empirical force field parameters", journal = j-J-COMPUT-CHEM, volume = "34", number = "7", pages = "593--603", day = "15", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23178", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Nov 2012", } @Article{He:2013:SNU, author = "Yuye He and Chin Yee Liew and Nitin Sharma and Sze Kwang Woo and Yi Ting Chau and Chun Wei Yap", title = "Software News and Updates: {PaDEL-DDPredictor}: Open-source software for {PD-PK-T} prediction", journal = j-J-COMPUT-CHEM, volume = "34", number = "7", pages = "604--610", day = "15", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23173", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Nov 2012", } @Article{Anonymous:2013:CIVh, author = "Anonymous", title = "Cover Image, Volume 34, Issue 8", journal = j-J-COMPUT-CHEM, volume = "34", number = "8", pages = "i--ii", day = "30", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23258", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:24 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Feb 2013", } @Article{Anonymous:2013:CIIh, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 8", journal = j-J-COMPUT-CHEM, volume = "34", number = "8", pages = "iii--iv", day = "30", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23259", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:24 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Feb 2013", } @Article{dosSantos:2013:PAF, author = "Marcus V. P. dos Santos and Eduardo C. Aguiar and Jo{\~a}o Bosco P. da Silva and Ricardo L. Longo", title = "{PICVib}: an accurate, fast, and simple procedure to investigate selected vibrational modes at high theoretical levels", journal = j-J-COMPUT-CHEM, volume = "34", number = "8", pages = "611--621", day = "30", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23166", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:24 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Nov 2012", } @Article{Itoh:2013:CRE, author = "Satoru G. Itoh and Hisashi Okumura", title = "{Coulomb} replica-exchange method: Handling electrostatic attractive and repulsive forces for biomolecules", journal = j-J-COMPUT-CHEM, volume = "34", number = "8", pages = "622--639", day = "30", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23167", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:24 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Nov 2012", } @Article{Ma:2013:FES, author = "Ning Ma and Ying-Hua Chung and Arjan van der Vaart", title = "Free energy simulation of helical transitions", journal = j-J-COMPUT-CHEM, volume = "34", number = "8", pages = "640--645", day = "30", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23174", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:24 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Nov 2012", } @Article{Kovacevic:2013:TSM, author = "Goran Kovacevic and Aleksandar Sabljic", title = "Theoretical study on the mechanism and kinetics of addition of hydroxyl radicals to fluorobenzene", journal = j-J-COMPUT-CHEM, volume = "34", number = "8", pages = "646--655", day = "30", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23175", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:24 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Nov 2012", } @Article{Hnyk:2013:CCC, author = "Drahom{\'\i}r Hnyk and Elambalassery G. Jayasree", title = "Cationic {Closo}-carboranes 2. {Do} computed $^{11}${B} and $^{13}${C} {NMR} chemical shifts support their experimental availability?", journal = j-J-COMPUT-CHEM, volume = "34", number = "8", pages = "656--661", day = "30", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23176", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:24 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Nov 2012", } @Article{Saha:2013:HPD, author = "Soumen Saha and Rituparna Bhattacharjee and Ram Kinkar Roy", title = "Hardness potential derivatives and their relation to {Fukui} indices", journal = j-J-COMPUT-CHEM, volume = "34", number = "8", pages = "662--672", day = "30", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23177", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:24 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Nov 2012", } @Article{Zhang:2013:ICA, author = "Jian-Dong Zhang and Shu-Jin Li and Fu-Ming Tao", title = "Ab initio calculations of the {Ar}--ethane intermolecular potential energy surface using bond function basis sets", journal = j-J-COMPUT-CHEM, volume = "34", number = "8", pages = "673--680", day = "30", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23179", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:24 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Nov 2012", } @Article{Rodriguez:2013:EMC, author = "Juan I. Rodr{\'\i}guez", title = "An efficient method for computing the {QTAIM} topology of a scalar field: the electron density case", journal = j-J-COMPUT-CHEM, volume = "34", number = "8", pages = "681--686", day = "30", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23180", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:24 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Nov 2012", } @Article{Thomas:2013:PGF, author = "Dennis G. Thomas and Jaehun Chun and Zhan Chen and Guowei Wei and Nathan A. Baker", title = "Parameterization of a geometric flow implicit solvation model", journal = j-J-COMPUT-CHEM, volume = "34", number = "8", pages = "687--695", day = "30", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23181", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:24 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Dec 2012", } @Article{Szatylowicz:2013:CSP, author = "Halina Szaty{\l}owicz and Tadeusz M. Krygowski and C{\'e}lia Fonseca Guerra and F. Matthias Bickelhaupt", title = "Complexes of 4-substituted phenolates with {HF} and {HCN}: Energy decomposition and electronic structure analyses of hydrogen bonding", journal = j-J-COMPUT-CHEM, volume = "34", number = "8", pages = "696--705", day = "30", month = mar, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23182", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:24 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Nov 2012", } @Article{Anonymous:2013:CIVi, author = "Anonymous", title = "Cover Image, Volume 34, Issue 9", journal = j-J-COMPUT-CHEM, volume = "34", number = "9", pages = "i--ii", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23268", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:26 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Feb 2013", } @Article{Anonymous:2013:CIIi, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 9", journal = j-J-COMPUT-CHEM, volume = "34", number = "9", pages = "iii--iv", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23269", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:26 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Feb 2013", } @Article{Real:2013:FIA, author = "Florent R{\'e}al and Michael Trumm and Bernd Schimmelpfennig and Michel Masella and Val{\'e}rie Vallet", title = "Further insights in the ability of classical nonadditive potentials to model actinide ion--water interactions", journal = j-J-COMPUT-CHEM, volume = "34", number = "9", pages = "707--719", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23184", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:26 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Dec 2012", } @Article{Casanova:2013:EIR, author = "David Casanova", title = "Efficient implementation of restricted active space configuration interaction with the hole and particle approximation", journal = j-J-COMPUT-CHEM, volume = "34", number = "9", pages = "720--730", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23188", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:26 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Dec 2012", } @Article{Yuzlenko:2013:MPN, author = "Olga Yuzlenko and Themis Lazaridis", title = "Membrane protein native state discrimination by implicit membrane models", journal = j-J-COMPUT-CHEM, volume = "34", number = "9", pages = "731--738", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23189", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:26 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Dec 2012", } @Article{Xiang:2013:VBM, author = "Jin Yu Xiang and Jay W. Ponder", title = "A valence bond model for aqueous {Cu(II)} and {Zn(II)} ions in the {AMOEBA} polarizable force field", journal = j-J-COMPUT-CHEM, volume = "34", number = "9", pages = "739--749", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23190", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:26 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Dec 2012", } @Article{Nowosielski:2013:MTC, author = "Marcin Nowosielski and Marcin Hoffmann and Aneta Kuron and Ma{\l}gorzata Korycka-Machala and Jaros{\l}aw Dziadek", title = "The {MM2QM} tool for combining docking, molecular dynamics, molecular mechanics, and quantum mechanics", journal = j-J-COMPUT-CHEM, volume = "34", number = "9", pages = "750--756", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23192", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:26 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Dec 2012", } @Article{Chang:2013:AAC, author = "Jia-Lin Chang and Cyong-Huei Huang and Sue-Chang Chen and Tsung-Hao Yin and Yi-Tsung Chen", title = "An analytical approach for computing {Franck--Condon} integrals of harmonic oscillators with arbitrary dimensions", journal = j-J-COMPUT-CHEM, volume = "34", number = "9", pages = "757--765", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23194", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:26 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Dec 2012", } @Article{Carbo-Dorca:2013:NQS, author = "Ramon Carb{\'o}-Dorca", title = "Notes on quantitative structure--property relationships {(QSPR)}, part 3: Density functions origin shift as a source of quantum {QSPR} algorithms in molecular spaces", journal = j-J-COMPUT-CHEM, volume = "34", number = "9", pages = "766--779", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23198", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:26 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Dec 2012", } @Article{Viciano:2013:NIE, author = "Ignacio Viciano and Slawomir Berski and Sergio Mart{\'\i} and Juan Andr{\'e}s", title = "New insight into the electronic structure of iron({IV})-oxo porphyrin compound {I}. {A} quantum chemical topological analysis", journal = j-J-COMPUT-CHEM, volume = "34", number = "9", pages = "780--789", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23201", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:26 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Dec 2012", } @Article{Minovski:2013:CBM, author = "Nikola Minovski and Andrej Perdih and Marjana Novic and Tom Solmajer", title = "Cluster-based molecular docking study for in silico identification of novel 6-fluoroquinolones as potential inhibitors against mycobacterium tuberculosis", journal = j-J-COMPUT-CHEM, volume = "34", number = "9", pages = "790--801", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23205", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Mar 6 06:09:26 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Dec 2012", } @Article{Anonymous:2013:CIVj, author = "Anonymous", title = "Cover Image, Volume 34, Issue 10", journal = j-J-COMPUT-CHEM, volume = "34", number = "10", pages = "i--ii", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23274", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:52 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Mar 2013", } @Article{Anonymous:2013:CIIj, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 10", journal = j-J-COMPUT-CHEM, volume = "34", number = "10", pages = "iii--iv", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23275", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:52 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Mar 2013", } @Article{Shkurti:2013:ACG, author = "Ardita Shkurti and Mario Orsi and Enrico Macii and Elisa Ficarra and Andrea Acquaviva", title = "Acceleration of coarse grain molecular dynamics on {GPU} architectures", journal = j-J-COMPUT-CHEM, volume = "34", number = "10", pages = "803--818", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23183", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:52 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Dec 2012", } @Article{Baranowska-Laczkowska:2013:PLR, author = "Angelika Baranowska-{\L}{\k{a}}czkowska and Wojciech Bartkowiak and Robert W. G{\'o}ra and Filip Paw{\l}owski and Robert Zale{\'s}ny", title = "On the performance of long-range-corrected density functional theory and reduced-size polarized {LPol-$n$} basis sets in computations of electric dipole (hyper)polarizabilities of $ \pi $-conjugated molecules", journal = j-J-COMPUT-CHEM, volume = "34", number = "10", pages = "819--826", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23197", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:52 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Dec 2012", } @Article{Schutt:2013:SFT, author = "Ole Sch{\"u}tt and Daniel Sebastiani", title = "Spectroscopic fingerprints of toroidal nuclear quantum delocalization via ab initio path integral simulations", journal = j-J-COMPUT-CHEM, volume = "34", number = "10", pages = "827--835", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23206", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:52 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Dec 2012", } @Article{Simonson:2013:SGM, author = "Thomas Simonson and Priyadarshi Satpati", title = "Simulating {GTP:Mg} and {GDP:Mg} with a simple force field: a structural and thermodynamic analysis", journal = j-J-COMPUT-CHEM, volume = "34", number = "10", pages = "836--846", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23207", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:52 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Dec 2012", } @Article{Zeng:2013:NSR, author = "Juan Zeng and LiLi Duan and John Z. H. Zhang and Ye Mei", title = "A numerically stable restrained electrostatic potential charge fitting method", journal = j-J-COMPUT-CHEM, volume = "34", number = "10", pages = "847--853", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23208", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:52 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Dec 2012", } @Article{Ferenczy:2013:CWFa, author = "Gy{\"o}rgy G. Ferenczy", title = "Calculation of wave-functions with frozen orbitals in mixed quantum mechanics\slash molecular mechanics methods. {Part I}. {Application} of the {Huzinaga} equation", journal = j-J-COMPUT-CHEM, volume = "34", number = "10", pages = "854--861", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23210", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:52 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Dec 2012", } @Article{Ferenczy:2013:CWFb, author = "Gy{\"o}rgy G. Ferenczy", title = "Calculation of wave-functions with frozen orbitals in mixed quantum mechanics\slash molecular mechanics methods. {II}. {Application} of the local basis equation", journal = j-J-COMPUT-CHEM, volume = "34", number = "10", pages = "862--869", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23209", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:52 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Jan 2013", } @Article{Kazaryan:2013:ADF, author = "Andranik Kazaryan and Evert Jan Baerends", title = "Assessment of density functional methods for reaction energetics: {Iridium}-catalyzed water oxidation as case study", journal = j-J-COMPUT-CHEM, volume = "34", number = "10", pages = "870--878", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23212", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:52 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Dec 2012", } @Article{Choi:2013:SBR, author = "Yoonjoo Choi and Karl E. Griswold and Chris Bailey-Kellogg", title = "Structure-based redesign of proteins for minimal {T}-cell epitope content", journal = j-J-COMPUT-CHEM, volume = "34", number = "10", pages = "879--891", day = "5", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23213", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:52 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jan 2013", } @Article{Anonymous:2013:CIVk, author = "Anonymous", title = "Cover Image, Volume 34, Issue 11", journal = j-J-COMPUT-CHEM, volume = "34", number = "11", pages = "i--ii", day = "30", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23289", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:54 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2013", } @Article{Anonymous:2013:CIIk, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 11", journal = j-J-COMPUT-CHEM, volume = "34", number = "11", pages = "iii--iv", day = "30", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23290", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:54 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2013", } @Article{Knight:2013:AQA, author = "Jennifer L. Knight and Joseph D. Yesselman and Charles L. {Brooks III}", title = "Assessing the quality of absolute hydration free energies among {CHARMM}-compatible ligand parameterization schemes", journal = j-J-COMPUT-CHEM, volume = "34", number = "11", pages = "893--903", day = "30", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23199", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:54 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2013", } @Article{Wagner:2013:ATC, author = "Jeffrey R. Wagner and Gouthaman S. Balaraman and Michiel J. M. Niesen and Adrien B. Larsen and Abhinandan Jain and Nagarajan Vaidehi", title = "Advanced techniques for constrained internal coordinate molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "34", number = "11", pages = "904--914", day = "30", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23200", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:54 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jan 2013", } @Article{Zhang:2013:MPI, author = "Xiaohua Zhang and Sergio E. Wong and Felice C. Lightstone", title = "Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines", journal = j-J-COMPUT-CHEM, volume = "34", number = "11", pages = "915--927", day = "30", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23214", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:54 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; https://www.math.utah.edu/pub/tex/bib/pvm.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jan 2013", } @Article{Buenker:2013:ABO, author = "Robert J. Buenker and Heinz-Peter Liebermann and Yu Zhang and Yong Wu and Lingling Yan and Chunhua Liu and Yizhi Qu and Jianguo Wang", title = "Adjustment of {Born--Oppenheimer} electronic wave functions to simplify close coupling calculations", journal = j-J-COMPUT-CHEM, volume = "34", number = "11", pages = "928--937", day = "30", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23215", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:54 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jan 2013", } @Article{Scemama:2013:QMC, author = "Anthony Scemama and Michel Caffarel and Emmanuel Oseret and William Jalby", title = "Quantum {Monte Carlo} for large chemical systems: Implementing efficient strategies for petascale platforms and beyond", journal = j-J-COMPUT-CHEM, volume = "34", number = "11", pages = "938--951", day = "30", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23216", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:54 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Jan 2013", } @Article{Wu:2013:AEF, author = "Heng-Qing Wu and Rong-Lin Zhong and Yu-He Kan and Shi-Ling Sun and Min Zhang and Hong-Liang Xu and Zhong-Min Su", title = "After the electronic field: Structure, bonding, and the first hyperpolarizability of {HArF}", journal = j-J-COMPUT-CHEM, volume = "34", number = "11", pages = "952--957", day = "30", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23220", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:54 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Jan 2013", } @Article{Kar:2013:LRCa, author = "Rahul Kar and Jong-Won Song and Kimihiko Hirao", title = "Long-range corrected functionals satisfy {Koopmans}' theorem: Calculation of correlation and relaxation energies", journal = j-J-COMPUT-CHEM, volume = "34", number = "11", pages = "958--964", day = "30", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23222", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:54 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jan 2013", } @Article{Homeyer:2013:SNU, author = "Nadine Homeyer and Holger Gohlke", title = "Software News and Updates: {FEW}: a workflow tool for free energy calculations of ligand binding", journal = j-J-COMPUT-CHEM, volume = "34", number = "11", pages = "965--973", day = "30", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23218", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:54 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Jan 2013", } @Article{Yu:2013:SNU, author = "Dong-Jun Yu and Jun Hu and Yan Huang and Hong-Bin Shen and Yong Qi and Zhen-Min Tang and Jing-Yu Yang", title = "Software News and Updates: {TargetATPsite}: a template-free method for {ATP}-binding sites prediction with residue evolution image sparse representation and classifier ensemble", journal = j-J-COMPUT-CHEM, volume = "34", number = "11", pages = "974--985", day = "30", month = apr, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23219", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Apr 1 14:26:54 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Jan 2013", } @Article{Anonymous:2013:CIVl, author = "Anonymous", title = "Cover Image, Volume 34, Issue 12", journal = j-J-COMPUT-CHEM, volume = "34", number = "12", pages = "i--ii", day = "5", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23294", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:22 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Apr 2013", } @Article{Anonymous:2013:CIIl, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 12", journal = j-J-COMPUT-CHEM, volume = "34", number = "12", pages = "iii--iv", day = "5", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23295", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:22 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Apr 2013", } @Article{Kornobis:2013:ESS, author = "Karina Kornobis and Neeraj Kumar and Piotr Lodowski and Maria Jaworska and Piotr Piecuch and Jesse J. Lutz and Bryan M. Wong and Pawel M. Kozlowski", title = "Electronic structure of the {$ S_1 $} state in methylcobalamin: {Insight} from {CASSCF\slash MC-XQDPT2}, {EOM-CCSD}, and {TD-DFT} calculations", journal = j-J-COMPUT-CHEM, volume = "34", number = "12", pages = "987--1004", day = "5", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23204", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:22 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jan 2013", } @Article{Ren:2013:UEE, author = "Yanliang Ren and Bo Chi and Osama Melhem and Ke Wei and Lingling Feng and Yongjian Li and Xinya Han and Ding Li and Ying Zhang and Jian Wan and Xin Xu and Minghui Yang", title = "Understanding the electronic energy transfer pathways in the trimeric and hexameric aggregation state of cyanobacteria phycocyanin within the framework of f{\"o}rster theory", journal = j-J-COMPUT-CHEM, volume = "34", number = "12", pages = "1005--1012", day = "5", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23221", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:22 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jan 2013", } @Article{Yoshizawa:2013:NSC, author = "Terutaka Yoshizawa and Shigeyoshi Sakaki", title = "{NMR} shielding constants of {CuX}, {AgX}, and {AuX (X = F, Cl, Br, and I)} investigated by density functional theory based on the {Douglas--Kroll--Hess Hamiltonian}", journal = j-J-COMPUT-CHEM, volume = "34", number = "12", pages = "1013--1023", day = "5", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23224", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:22 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jan 2013", } @Article{deRuiter:2013:CTI, author = "Anita de Ruiter and Stefan Boresch and Chris Oostenbrink", title = "Comparison of thermodynamic integration and {Bennett}'s acceptance ratio for calculating relative protein-ligand binding free energies", journal = j-J-COMPUT-CHEM, volume = "34", number = "12", pages = "1024--1034", day = "5", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23229", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:22 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jan 2013", } @Article{Rohrmuller:2013:BOP, author = "M. Rohrm{\"u}ller and S. Herres-Pawlis and M. Witte and W. G. Schmidt", title = "{Bis-{$ \mu $}-oxo} and $ \mu $-$ \eta^2 $:$ \eta^2 $-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory", journal = j-J-COMPUT-CHEM, volume = "34", number = "12", pages = "1035--1045", day = "5", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23230", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:22 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jan 2013", } @Article{Chen:2013:PPD, author = "Zhanghui Chen and Xiangwei Jiang and Jingbo Li and Shushen Li and Linwang Wang", title = "{PDECO}: {Parallel} differential evolution for clusters optimization", journal = j-J-COMPUT-CHEM, volume = "34", number = "12", pages = "1046--1059", day = "5", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23235", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:22 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Mar 2013", } @Article{Ghosh:2013:EFP, author = "Debashree Ghosh and Dmytro Kosenkov and Vitalii Vanovschi and Joanna Flick and Ilya Kaliman and Yihan Shao and Andrew T. B. Gilbert and Anna I. Krylov and Lyudmila V. Slipchenko", title = "Effective fragment potential method in {Q-CHEM}: a guide for users and developers", journal = j-J-COMPUT-CHEM, volume = "34", number = "12", pages = "1060--1070", day = "5", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23223", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:22 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2013", } @Article{Roy:2013:SNU, author = "Kunal Roy and Pratim Chakraborty and Indrani Mitra and Probir Kumar Ojha and Supratik Kar and Rudra Narayan Das", title = "Software News and Updates: Some case studies on application of ``$ r_m^2 $'' metrics for judging quality of quantitative structure--activity relationship predictions: Emphasis on scaling of response data", journal = j-J-COMPUT-CHEM, volume = "34", number = "12", pages = "1071--1082", day = "5", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23231", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:22 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jan 2013", } @Article{Anonymous:2013:CIVm, author = "Anonymous", title = "Cover Image, Volume 34, Issue 13", journal = j-J-COMPUT-CHEM, volume = "34", number = "13", pages = "i--ii", day = "15", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23301", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:23 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Apr 2013", } @Article{Anonymous:2013:CIIm, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 13", journal = j-J-COMPUT-CHEM, volume = "34", number = "13", pages = "iii--iv", day = "15", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23302", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:23 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Apr 2013", } @Article{Coe:2013:MCC, author = "Jeremy P. Coe and Daniel J. Taylor and Martin J. Paterson", title = "{Monte Carlo} configuration interaction applied to multipole moments, ionisation energies and electron affinities", journal = j-J-COMPUT-CHEM, volume = "34", number = "13", pages = "1083--1093", day = "15", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23211", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:23 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jan 2013", } @Article{Sviatenko:2013:TSI, author = "Liudmyla K. Sviatenko and Leonid Gorb and Frances C. Hill and Jerzy Leszczynski", title = "Theoretical study of ionization and one-electron oxidation potentials of {N}-heterocyclic compounds", journal = j-J-COMPUT-CHEM, volume = "34", number = "13", pages = "1094--1100", day = "15", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23228", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:23 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jan 2013", } @Article{Yang:2013:FPS, author = "Rui Yang and Alistair P. Rendell", title = "First principles study of gallium cleaning for hydrogen-contaminated {$ \alpha $-Al$_2$O$_3$} (0001) surfaces", journal = j-J-COMPUT-CHEM, volume = "34", number = "13", pages = "1101--1111", day = "15", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23236", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:23 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Feb 2013", } @Article{Masella:2013:MCG, author = "Michel Masella and Daniel Borgis and Philippe Cuniasse", title = "A multiscale coarse-grained polarizable solvent model for handling long tail bulk electrostatics", journal = j-J-COMPUT-CHEM, volume = "34", number = "13", pages = "1112--1124", day = "15", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23237", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:23 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Feb 2013", } @Article{ElHage:2013:CAM, author = "Krystel {El Hage} and Jean-Philip Piquemal and Zeina Hobaika and Richard G. Maroun and Nohad Gresh", title = "Could an anisotropic molecular mechanics\slash dynamics potential account for sigma hole effects in the complexes of halogenated compounds?", journal = j-J-COMPUT-CHEM, volume = "34", number = "13", pages = "1125--1135", day = "15", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23242", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:23 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Feb 2013", } @Article{Yao:2013:MDS, author = "Xue X. Yao and Chang G. Ji and Dai Q. Xie and John Z. H. Zhang", title = "Molecular dynamics study of {DNA} binding by {INT-DBD} under a polarized force field", journal = j-J-COMPUT-CHEM, volume = "34", number = "13", pages = "1136--1142", day = "15", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23244", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:23 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Feb 2013", } @Article{Iype:2013:PRF, author = "E. Iype and M. H{\"u}tter and A. P. J. Jansen and S. V. Nedea and C. C. M. Rindt", title = "Parameterization of a reactive force field using a {Monte Carlo} algorithm", journal = j-J-COMPUT-CHEM, volume = "34", number = "13", pages = "1143--1154", day = "15", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23246", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:23 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2013", } @Article{Kerber:2013:SNU, author = "Torsten Kerber and Rachel Nathaniel Kerber and Xavier Rozanska and Philippe Sautet and Paul Fleurat-Lessard", title = "Software news and updates: {QMX}: a versatile environment for hybrid calculations applied to the grafting of {Al$_2$Cl$_3$Me$_3$} on a silica surface", journal = j-J-COMPUT-CHEM, volume = "34", number = "13", pages = "1155--1163", day = "15", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23225", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:23 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jan 2013", } @Article{Chilton:2013:SNU, author = "Nicholas F. Chilton and Russell P. Anderson and Lincoln D. Turner and Alessandro Soncini and Keith S. Murray", title = "Software News and Updates: {PHI}: a powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynuclear $d$- and $f$-block complexes", journal = j-J-COMPUT-CHEM, volume = "34", number = "13", pages = "1164--1175", day = "15", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23234", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:23 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Feb 2013", } @Article{Anonymous:2013:CIVn, author = "Anonymous", title = "Cover Image, Volume 34, Issue 14", journal = j-J-COMPUT-CHEM, volume = "34", number = "14", pages = "i--ii", day = "30", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23313", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:26 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2013", } @Article{Anonymous:2013:CIIn, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 14", journal = j-J-COMPUT-CHEM, volume = "34", number = "14", pages = "iii--iv", day = "30", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23314", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:26 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Apr 2013", } @Article{Herbers:2013:RGC, author = "Claudia R. Herbers and Chunli Li and Nico F. A. van der Vegt", title = "Reviews: Grand challenges in quantum-classical modeling of molecule--surface interactions", journal = j-J-COMPUT-CHEM, volume = "34", number = "14", pages = "1177--1188", day = "30", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23247", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:26 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2013", } @Article{Bilbrey:2013:ELC, author = "Jenna A. Bilbrey and Arianna H. Kazez and Jason Locklin and Wesley D. Allen", title = "Exact ligand cone angles", journal = j-J-COMPUT-CHEM, volume = "34", number = "14", pages = "1189--1197", day = "30", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23217", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:26 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Feb 2013", } @Article{Nunes:2013:NAP, author = "Sandra C. C. Nunes and P. Pinto and A. A. C. C. Pais", title = "Nonrandom adsorption of polyelectrolyte chains on finite regularly charged surfaces", journal = j-J-COMPUT-CHEM, volume = "34", number = "14", pages = "1198--1209", day = "30", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23238", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:26 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Feb 2013", } @Article{Strobusch:2013:AHE, author = "Daniel Strobusch and Mathias Nest and Christoph Scheurer", title = "The adaptive hierarchical expansion of the kinetic energy operator", journal = j-J-COMPUT-CHEM, volume = "34", number = "14", pages = "1210--1217", day = "30", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23241", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:26 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Apr 2013", } @Article{Imamura:2013:LCO, author = "Yutaka Imamura and Rie Kobayashi and Hiromi Nakai", title = "Linearity condition for orbital energies in density functional theory {(III)}: {Benchmark} of total energies", journal = j-J-COMPUT-CHEM, volume = "34", number = "14", pages = "1218--1225", day = "30", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23243", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:26 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Feb 2013", } @Article{Balius:2013:GBM, author = "Trent E. Balius and William J. Allen and Sudipto Mukherjee and Robert C. Rizzo", title = "Grid-based molecular footprint comparison method for docking and de novo design: Application to {HIVgp41}", journal = j-J-COMPUT-CHEM, volume = "34", number = "14", pages = "1226--1240", day = "30", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23245", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:26 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Feb 2013", } @Article{Li:2013:PSS, author = "Xinbi Li and Sergei Y. Ponomarev and Qina Sa and Daniel L. Sigalovsky and George A. Kaminski", title = "Polarizable simulations with second order interaction model {(POSSIM)} force field: {Developing} parameters for protein side-chain analogues", journal = j-J-COMPUT-CHEM, volume = "34", number = "14", pages = "1241--1250", day = "30", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23248", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:26 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2013", } @Article{Chang:2013:PSF, author = "Le Chang and Takeshi Ishikawa and Kazuo Kuwata and Shoji Takada", title = "Protein-specific force field derived from the fragment molecular orbital method can improve protein--ligand binding interactions", journal = j-J-COMPUT-CHEM, volume = "34", number = "14", pages = "1251--1257", day = "30", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23250", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:26 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2013", } @Article{Schumann:2013:SES, author = "Marcel Schumann and Roger S. Armen", title = "Systematic and efficient side chain optimization for molecular docking using a cheapest-path procedure", journal = j-J-COMPUT-CHEM, volume = "34", number = "14", pages = "1258--1269", day = "30", month = may, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23251", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:26 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2013", } @Article{Anonymous:2013:CIVo, author = "Anonymous", title = "Cover Image, Volume 34, Issue 15", journal = j-J-COMPUT-CHEM, volume = "34", number = "15", pages = "i--ii", day = "5", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23318", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:27 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Apr 2013", } @Article{Anonymous:2013:CIIo, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 15", journal = j-J-COMPUT-CHEM, volume = "34", number = "15", pages = "iii--iv", day = "5", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23319", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:27 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Apr 2013", } @Article{Wu:2013:PFB, author = "Yao Wu and Xiaodong Dai and Niu Huang and Lifeng Zhao", title = "A partition function-based weighting scheme in force field parameter development using ab initio calculation results in global configurational space", journal = j-J-COMPUT-CHEM, volume = "34", number = "15", pages = "1271--1282", day = "5", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23249", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:27 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2013", } @Article{Castro:2013:SMD, author = "Maria Ana Castro and Adrian E. Roitberg and Fabio D. Cukiernik", title = "Simulation of mesogenic diruthenium tetracarboxylates: {Development} of a force field for coordination polymers of the {MMX} type", journal = j-J-COMPUT-CHEM, volume = "34", number = "15", pages = "1283--1290", day = "5", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23254", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:27 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Feb 2013", } @Article{Adhikari:2013:STE, author = "Kalipada Adhikari and Sudip Chattopadhyay and Barin Kumar De and Amitava Sharma and Ranendu Kumar Nath and Dhiman Sinha", title = "Search of truncation of {$ (N - 1) $} electron basis containing full connected triple excitations in computing main and satellite ionization potentials via {Fock}-space coupled cluster approach", journal = j-J-COMPUT-CHEM, volume = "34", number = "15", pages = "1291--1310", day = "5", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23255", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:27 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See erratum \cite{Adhikari:2013:EST}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Mar 2013", } @Article{Hoyvik:2013:LHF, author = "Ida-Marie H{\o}yvik and Branislav Jansik and Kasper Kristensen and Poul J{\o}rgensen", title = "Local {Hartree--Fock} orbitals using a three-level optimization strategy for the energy", journal = j-J-COMPUT-CHEM, volume = "34", number = "15", pages = "1311--1320", day = "5", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23256", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:27 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2013", } @Article{Casanova:2013:PAM, author = "David Casanova and Pere Alemany and Andr{\'e}s Falceto and Abel Carreras and Santiago Alvarez", title = "Pseudosymmetry analysis of molecular orbitals", journal = j-J-COMPUT-CHEM, volume = "34", number = "15", pages = "1321--1331", day = "5", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23257", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:27 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Feb 2013", } @Article{Jakobtorweihen:2013:CCM, author = "Sven Jakobtorweihen and Thomas Ingram and Irina Smirnova", title = "Combination of {COSMOmic} and molecular dynamics simulations for the calculation of membrane-water partition coefficients", journal = j-J-COMPUT-CHEM, volume = "34", number = "15", pages = "1332--1340", day = "5", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23262", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:27 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Feb 2013", } @Article{Remya:2013:WDF, author = "Karunakaran Remya and Cherumuttathu H. Suresh", title = "Which density functional is close to {CCSD} accuracy to describe geometry and interaction energy of small non-covalent dimers? {A} benchmark study using {\tt gaussian09}", journal = j-J-COMPUT-CHEM, volume = "34", number = "15", pages = "1341--1353", day = "5", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23263", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:27 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2013", } @Article{Martins:2013:CAC, author = "Silvia A. Martins and Sergio F. Sousa", title = "Comparative assessment of computational methods for the determination of solvation free energies in alcohol-based molecules", journal = j-J-COMPUT-CHEM, volume = "34", number = "15", pages = "1354--1362", day = "5", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23264", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Apr 30 15:06:27 MDT 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2013", } @Article{Anonymous:2013:CIVp, author = "Anonymous", title = "Cover Image, Volume 34, Issue 16", journal = j-J-COMPUT-CHEM, volume = "34", number = "16", pages = "i--ii", day = "15", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23336", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:32 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 May 2013", } @Article{Anonymous:2013:CIIp, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 16", journal = j-J-COMPUT-CHEM, volume = "34", number = "16", pages = "iii--iv", day = "15", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23337", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:32 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 May 2013", } @Article{Falklof:2013:MPA, author = "Olle Falkl{\"o}f and Bo Durbeej", title = "Modeling of phytochrome absorption spectra", journal = j-J-COMPUT-CHEM, volume = "34", number = "16", pages = "1363--1374", day = "15", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23265", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:32 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Mar 2013", } @Article{Morishita:2013:FRF, author = "Tetsuya Morishita and Satoru G. Itoh and Hisashi Okumura and Masuhiro Mikami", title = "On-the-fly reconstruction of free-energy profiles using logarithmic mean-force dynamics", journal = j-J-COMPUT-CHEM, volume = "34", number = "16", pages = "1375--1384", day = "15", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23267", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:32 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2013", } @Article{Zimmerman:2013:ADC, author = "Paul M. Zimmerman", title = "Automated discovery of chemically reasonable elementary reaction steps", journal = j-J-COMPUT-CHEM, volume = "34", number = "16", pages = "1385--1392", day = "15", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23271", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:32 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Mar 2013", } @Article{Schild:2013:MCR, author = "Axel Schild and Beate Paulus", title = "Multireference calculations for ring inversion and double bond shifting in cyclooctatetraene", journal = j-J-COMPUT-CHEM, volume = "34", number = "16", pages = "1393--1397", day = "15", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23273", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:32 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Mar 2013", } @Article{Garate:2013:FED, author = "Jose Antonio Garate and Chris Oostenbrink", title = "Free-energy differences between states with different conformational ensembles", journal = j-J-COMPUT-CHEM, volume = "34", number = "16", pages = "1398--1408", day = "15", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23276", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:32 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Mar 2013", } @Article{Randic:2013:CVMa, author = "Milan Randi{\'c} and Marjana Novi{\v{c}} and Dejan Plav{\v{s}}i{\'c}", title = "Common vertex matrix: a novel characterization of molecular graphs by counting", journal = j-J-COMPUT-CHEM, volume = "34", number = "16", pages = "1409--1419", day = "15", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23300", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:32 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Apr 2013", } @Article{Waller:2013:SNU, author = "Mark P. Waller and Thomas Dresselhaus and Jack Yang", title = "Software News and Updates: {JACOB}: an enterprise framework for computational chemistry", journal = j-J-COMPUT-CHEM, volume = "34", number = "16", pages = "1420--1428", day = "15", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23272", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:32 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Apr 2013", } @Article{Glendening:2013:SNU, author = "Eric D. Glendening and Clark R. Landis and Frank Weinhold", title = "Software News and Updates: {NBO 6.0}: {Natural} bond orbital analysis program", journal = j-J-COMPUT-CHEM, volume = "34", number = "16", pages = "1429--1437", day = "15", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23266", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:32 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See erratum \cite{Glendening:2013:ENN}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Mar 2013", } @Article{Anonymous:2013:CIVq, author = "Anonymous", title = "Cover Image, Volume 34, Issue 17", journal = j-J-COMPUT-CHEM, volume = "34", number = "17", pages = "i--ii", day = "30", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23343", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:37 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2013", } @Article{Anonymous:2013:CIIq, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 17", journal = j-J-COMPUT-CHEM, volume = "34", number = "17", pages = "iii--iv", day = "30", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23344", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:37 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2013", } @Article{Antol:2013:PPN, author = "Ivana Antol", title = "Photodeactivation paths in norbornadiene", journal = j-J-COMPUT-CHEM, volume = "34", number = "17", pages = "1439--1445", day = "30", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23270", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:37 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Apr 2013", } @Article{Avramopoulos:2013:VLN, author = "Aggelos Avramopoulos and Heribert Reis and Josep M. Luis and Manthos G. Papadopoulos", title = "On the vibrational linear and nonlinear optical properties of compounds involving noble gas atoms: {HXeOXeH}, {HXeOXeF}, and {FXeOXeF}", journal = j-J-COMPUT-CHEM, volume = "34", number = "17", pages = "1446--1455", day = "30", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23280", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:37 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Apr 2013", } @Article{Hoyvik:2013:PML, author = "Ida-Marie H{\o}yvik and Branislav Jansik and Poul J{\o}rgensen", title = "{Pipek--Mezey} localization of occupied and virtual orbitals", journal = j-J-COMPUT-CHEM, volume = "34", number = "17", pages = "1456--1462", day = "30", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23281", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:37 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Apr 2013", } @Article{He:2013:MPB, author = "Yi He and Lidia Prieto and Themis Lazaridis", title = "Modeling peptide binding to anionic membrane pores", journal = j-J-COMPUT-CHEM, volume = "34", number = "17", pages = "1463--1475", day = "30", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23282", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:37 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Apr 2013", } @Article{DeLaPierre:2013:UIM, author = "Marco {De La Pierre} and C{\'e}dric Carteret and Roberto Orlando and Roberto Dovesi", title = "Use of ab initio methods for the interpretation of the experimental {IR} reflectance spectra of crystalline compounds", journal = j-J-COMPUT-CHEM, volume = "34", number = "17", pages = "1476--1485", day = "30", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23283", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:37 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Apr 2013", } @Article{Merlot:2013:AEE, author = "Patrick Merlot and Thomas Kj{\ae}rgaard and Trygve Helgaker and Roland Lindh and Francesco Aquilante and Simen Reine and Thomas Bondo Pedersen", title = "Attractive electron--electron interactions within robust local fitting approximations", journal = j-J-COMPUT-CHEM, volume = "34", number = "17", pages = "1486--1496", day = "30", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23284", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:37 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Apr 2013", } @Article{Mohammed:2013:FOF, author = "Ahmed A. K. Mohammed and Peter A. Limacher and Beno{\^\i}t Champagne", title = "Finding optimal finite field strengths allowing for a maximum of precision in the calculation of polarizabilities and hyperpolarizabilities", journal = j-J-COMPUT-CHEM, volume = "34", number = "17", pages = "1497--1507", day = "30", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23285", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:37 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Apr 2013", } @Article{Schwerdtfeger:2013:SNU, author = "Peter Schwerdtfeger and Lukas Wirz and James Avery", title = "Software News and Updates: Program {Fullerene}: a software package for constructing and analyzing structures of regular fullerenes", journal = j-J-COMPUT-CHEM, volume = "34", number = "17", pages = "1508--1526", day = "30", month = jun, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23278", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:37 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Apr 2013", } @Article{Anonymous:2013:CIVr, author = "Anonymous", title = "Cover Image, Volume 34, Issue 18", journal = j-J-COMPUT-CHEM, volume = "34", number = "18", pages = "i--ii", day = "5", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23351", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jun 2013", } @Article{Anonymous:2013:CIIr, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 18", journal = j-J-COMPUT-CHEM, volume = "34", number = "18", pages = "iii--iv", day = "5", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23352", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Jun 2013", } @Article{Talipov:2013:CDN, author = "Marat R. Talipov and Dmitry G. Khomyakov and Ming Xian and Qadir K. Timerghazin", title = "Computational design of {S}-nitrosothiol ``click'' reactions", journal = j-J-COMPUT-CHEM, volume = "34", number = "18", pages = "1527--1530", day = "5", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23279", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Apr 2013", } @Article{Stepanek:2013:CMC, author = "Petr {\v{S}}t{\v{e}}p{\'a}nek and Petr Bou{\v{r}}", title = "Computation of magnetic circular dichroism by sum-over-states summations", journal = j-J-COMPUT-CHEM, volume = "34", number = "18", pages = "1531--1539", day = "5", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23277", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Mar 2013", } @Article{Carvalho:2013:PMD, author = "Alexandra T. P. Carvalho and Ana F. S. Teixeira and Maria J. Ramos", title = "Parameters for molecular dynamics simulations of iron-sulfur proteins", journal = j-J-COMPUT-CHEM, volume = "34", number = "18", pages = "1540--1548", day = "5", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23287", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2013", } @Article{Eisenberg:2013:RTG, author = "Azaria Solomon Eisenberg and Laura J. Juszczak", title = "Relating {Trp-Glu} dipeptide fluorescence to molecular conformation: the role of the discrete chi 1 and chi 2 angles", journal = j-J-COMPUT-CHEM, volume = "34", number = "18", pages = "1549--1560", day = "5", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23288", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Apr 2013", } @Article{Nicolini:2013:TQE, author = "Paolo Nicolini and Diego Frezzato and Cristina Gellini and Marco Bizzarri and Riccardo Chelli", title = "Toward quantitative estimates of binding affinities for protein--ligand systems involving large inhibitor compounds: a steered molecular dynamics simulation route", journal = j-J-COMPUT-CHEM, volume = "34", number = "18", pages = "1561--1576", day = "5", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23286", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Apr 2013", } @Article{Bhatia:2013:EDT, author = "Sonam Bhatia and Yogesh J. Malkhede and Prasad V. Bharatam", title = "Existence of dynamic tautomerism and divalent {N(I)} character in {N}-(pyridin-2-yl)thiazol-2-amine", journal = j-J-COMPUT-CHEM, volume = "34", number = "18", pages = "1577--1588", day = "5", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23293", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Apr 2013", } @Article{Lee:2013:DSC, author = "Han Myoung Lee and Kwang S. Kim", title = "Dynamics and structural changes of small water clusters on ionization", journal = j-J-COMPUT-CHEM, volume = "34", number = "18", pages = "1589--1597", day = "5", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23296", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Apr 2013", } @Article{Comba:2013:EFC, author = "Peter Comba and Bodo Martin and Avik Sanyal", title = "An efficient fluctuating charge model for transition metal complexes", journal = j-J-COMPUT-CHEM, volume = "34", number = "18", pages = "1598--1608", day = "5", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23297", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Apr 2013", } @Article{Spill:2013:ECR, author = "Yannick G. Spill and Guillaume Bouvier and Michael Nilges", title = "Erratum: {A convective replica-exchange method for sampling new energy basins}", journal = j-J-COMPUT-CHEM, volume = "34", number = "18", pages = "1609--1609", day = "5", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23291", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See \cite{Spill:2013:CRE}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Apr 2013", } @Article{Anonymous:2013:CIVs, author = "Anonymous", title = "Cover Image, Volume 34, Issue 19", journal = j-J-COMPUT-CHEM, volume = "34", number = "19", pages = "i--ii", day = "15", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23358", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:52 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jun 2013", } @Article{Anonymous:2013:CIIs, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 19", journal = j-J-COMPUT-CHEM, volume = "34", number = "19", pages = "iii--iv", day = "15", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23359", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:52 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jun 2013", } @Article{Duan:2013:TCD, author = "Yu-Ai Duan and Yun Geng and Hai-Bin Li and Jun-Ling Jin and Yong Wu and Zhong-Min Su", title = "Theoretical characterization and design of small molecule donor material containing naphthodithiophene central unit for efficient organic solar cells", journal = j-J-COMPUT-CHEM, volume = "34", number = "19", pages = "1611--1619", day = "15", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23298", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:52 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Apr 2013", } @Article{Pang:2013:SEM, author = "Xueqin Pang and Keli Han and Qiang Cui", title = "A simple but effective modeling strategy for structural properties of non-heme {Fe(II)} sites in proteins: Test of force field models and application to proteins in the {AlkB} family", journal = j-J-COMPUT-CHEM, volume = "34", number = "19", pages = "1620--1635", day = "15", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23305", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:52 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 May 2013", } @Article{Rao:2013:NPL, author = "Li Rao and Igor Ying Zhang and Wenping Guo and Li Feng and Eric Meggers and Xin Xu", title = "Nonfitting protein--ligand interaction scoring function based on first-principles theoretical chemistry methods: Development and application on kinase inhibitors", journal = j-J-COMPUT-CHEM, volume = "34", number = "19", pages = "1636--1646", day = "15", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23303", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:52 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2013", } @Article{Elenewski:2013:CPC, author = "Justin E. Elenewski and John C. Hackett", title = "Cytochrome {P450} compound {I} in the plane wave pseudopotential framework: {GGA} electronic and geometric structure of thiolate-ligated {iron(IV)--oxo} porphyrin", journal = j-J-COMPUT-CHEM, volume = "34", number = "19", pages = "1647--1660", day = "15", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23311", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:52 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2013", } @Article{Rai:2013:FAG, author = "Brajesh K. Rai and Gregory A. Bakken", title = "Fast and accurate generation of ab initio quality atomic charges using nonparametric statistical regression", journal = j-J-COMPUT-CHEM, volume = "34", number = "19", pages = "1661--1671", day = "15", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23308", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:52 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 May 2013", } @Article{Sure:2013:CSB, author = "Rebecca Sure and Stefan Grimme", title = "Corrected small basis set {Hartree--Fock} method for large systems", journal = j-J-COMPUT-CHEM, volume = "34", number = "19", pages = "1672--1685", day = "15", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23317", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:52 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2013", } @Article{Li:2013:ADM, author = "Yongqing Li and Jiuchuang Yuan and Maodu Chen and Fengcai Ma and Mengtao Sun", title = "Accurate double many-body expansion potential energy surface by extrapolation to the complete basis set limit and dynamics calculations for ground state of {NH$_2$}", journal = j-J-COMPUT-CHEM, volume = "34", number = "19", pages = "1686--1696", day = "15", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23310", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:52 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 May 2013", } @Article{Boomsma:2013:SNU, author = "Wouter Boomsma and Jes Frellsen and Tim Harder and Sandro Bottaro and Kristoffer E. Johansson and Pengfei Tian and Kasper St{\o}vgaard and Christian Andreetta and Simon Olsson and Jan B. Valentin and Lubomir D. Antonov and Anders S. Christensen and Mikael Borg and Jan H. Jensen and Kresten Lindorff-Larsen and Jesper Ferkinghoff-Borg and Thomas Hamelryck", title = "Software News and Updates: {PHAISTOS}: a framework for {Markov} chain {Monte Carlo} simulation and inference of protein structure", journal = j-J-COMPUT-CHEM, volume = "34", number = "19", pages = "1697--1705", day = "15", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23292", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:31:52 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Apr 2013", } @Article{Anonymous:2013:CIVt, author = "Anonymous", title = "Cover Image, Volume 34, Issue 20", journal = j-J-COMPUT-CHEM, volume = "34", number = "20", pages = "i--ii", day = "30", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23373", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:02 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jun 2013", } @Article{Anonymous:2013:CIIt, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 20", journal = j-J-COMPUT-CHEM, volume = "34", number = "20", pages = "iii--iv", day = "30", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23374", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:02 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jun 2013", } @Article{deCarvalho:2013:ICP, author = "Ranieri V. de Carvalho and Daniel Lopez-Ferrer and Katia S. Guimar{\~a}es and Roberto D. Lins", title = "{IMSPeptider}: a computational peptide collision cross-section area calculator based on a novel molecular dynamics simulation protocol", journal = j-J-COMPUT-CHEM, volume = "34", number = "20", pages = "1707--1718", day = "30", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23299", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:02 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Apr 2013", } @Article{Brasil:2013:MEA, author = "Christiane Regina Soares Brasil and Alexandre Claudio Botazzo Delbem and Fernando Lu{\'\i}s Barroso da Silva", title = "Multiobjective evolutionary algorithm with many tables for purely ab initio protein structure prediction", journal = j-J-COMPUT-CHEM, volume = "34", number = "20", pages = "1719--1734", day = "30", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23315", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:02 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 May 2013", } @Article{Lu:2013:QWP, author = "Ruifeng Lu and Yunhui Wang and Kaiming Deng", title = "Quantum wave packet and quasiclassical trajectory studies of the reaction {H($^2$S) + CH(X$^2 \Pi $ ); $ v = 0 $, j = 1 $ \rightarrow $ C($^1$ D) + H$_2$ (X$^1 \Sigma $ g+)}: {Coriolis} coupling effects and stereodynamics", journal = j-J-COMPUT-CHEM, volume = "34", number = "20", pages = "1735--1742", day = "30", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23309", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:02 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2013", } @Article{Roberts:2013:DMD, author = "Victoria A. Roberts and Elaine E. Thompson and Michael E. Pique and Martin S. Perez and L. F. Ten Eyck", title = "{DOT2}: {Macromolecular} docking with improved biophysical models", journal = j-J-COMPUT-CHEM, volume = "34", number = "20", pages = "1743--1758", day = "30", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23304", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:02 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2013", } @Article{Su:2013:ADX, author = "Neil Qiang Su and Igor Ying Zhang and Xin Xu", title = "Analytic derivatives for the {XYG3} type of doubly hybrid density functionals: Theory, implementation, and assessment", journal = j-J-COMPUT-CHEM, volume = "34", number = "20", pages = "1759--1774", day = "30", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23312", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:02 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See erratum \cite{Su:2013:EAD}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2013", } @Article{Bulik:2013:PDF, author = "Ireneusz W. Bulik and Robert Zale{\'s}ny and Wojciech Bartkowiak and Josep M. Luis and Bernard Kirtman and Gustavo E. Scuseria and Aggelos Avramopoulos and Heribert Reis and Manthos G. Papadopoulos", title = "Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities", journal = j-J-COMPUT-CHEM, volume = "34", number = "20", pages = "1775--1784", day = "30", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23316", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:02 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2013", } @Article{Olson:2013:ARE, author = "Mark A. Olson and Michael S. Lee", title = "Application of replica exchange umbrella sampling to protein structure refinement of nontemplate models", journal = j-J-COMPUT-CHEM, volume = "34", number = "20", pages = "1785--1793", day = "30", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23325", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:02 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2013", } @Article{Rayne:2013:LEC, author = "Sierra Rayne", title = "Letters to the Editor: Comment on {``QSAR model reproducibility and applicability: a case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles''}", journal = j-J-COMPUT-CHEM, volume = "34", number = "20", pages = "1794--1795", day = "30", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23322", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:02 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See \cite{Roy:2011:QMR,Gramatica:2013:LER}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2013", } @Article{Gramatica:2013:LER, author = "Paola Gramatica and Simona Kovarich and Partha Pratim Roy", title = "Letters to the Editor: Reply to the comment of {S. Rayne} on {``QSAR model reproducibility and applicability: a case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles''}", journal = j-J-COMPUT-CHEM, volume = "34", number = "20", pages = "1796--1796", day = "30", month = jul, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23321", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:02 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See \cite{Roy:2011:QMR,Rayne:2013:LEC}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2013", } @Article{Anonymous:2013:CIVu, author = "Anonymous", title = "Cover Image, Volume 34, Issue 21", journal = j-J-COMPUT-CHEM, volume = "34", number = "21", pages = "i--ii", day = "5", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23378", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jun 2013", } @Article{Anonymous:2013:CIIu, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 21", journal = j-J-COMPUT-CHEM, volume = "34", number = "21", pages = "iii--iv", day = "5", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23379", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jun 2013", } @Article{Beker:2013:LCP, author = "Wiktor Beker and Karol M. Langner and Edyta Dyguda-Kazimierowicz and Miko{\l}aj Feliks and W. Andrzej Sokalski", title = "Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly short intermolecular distances", journal = j-J-COMPUT-CHEM, volume = "34", number = "21", pages = "1797--1799", day = "5", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23326", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2013", } @Article{Lopez:2013:IPE, author = "Rafael L{\'o}pez and Guillermo Ram{\'\i}rez and Ignacio Ema and Jaime Fern{\'a}ndez Rico", title = "Improved partition--expansion of two-center distributions involving {Slater} functions", journal = j-J-COMPUT-CHEM, volume = "34", number = "21", pages = "1800--1809", day = "5", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23306", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 May 2013", } @Article{Grebner:2013:PGT, author = "Christoph Grebner and Lukas P. Pason and Bernd Engels", title = "{PathOpt} --- A global transition state search approach: Outline of algorithm", journal = j-J-COMPUT-CHEM, volume = "34", number = "21", pages = "1810--1818", day = "5", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23307", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 May 2013", } @Article{Franchini:2013:BFC, author = "Mirko Franchini and Pierre Herman Theodoor Philipsen and Lucas Visscher", title = "The {Becke Fuzzy Cells Integration Scheme} in the {Amsterdam Density Functional Program Suite}", journal = j-J-COMPUT-CHEM, volume = "34", number = "21", pages = "1819--1827", day = "5", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23323", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 May 2013", } @Article{Ishikawa:2013:XOA, author = "Atsushi Ishikawa and Hiroshi Nakatsuji", title = "{XPS} of oxygen atoms on {Ag(111)} and {Ag(110)} surfaces: Accurate study with {SAC\slash SAC-CI} combined with dipped adcluster model", journal = j-J-COMPUT-CHEM, volume = "34", number = "21", pages = "1828--1834", day = "5", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23324", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2013", } @Article{Hellweg:2013:HCK, author = "Arnim Hellweg", title = "Heuristic control of kinetic energy in dynamic reaction coordinate calculations", journal = j-J-COMPUT-CHEM, volume = "34", number = "21", pages = "1835--1841", day = "5", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23332", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2013", } @Article{Rybkin:2013:ICB, author = "Vladimir V. Rybkin and Ulf Ekstr{\"o}m and Trygve Helgaker", title = "Internal-to-Cartesian back transformation of molecular geometry steps using high-order geometric derivatives", journal = j-J-COMPUT-CHEM, volume = "34", number = "21", pages = "1842--1849", day = "5", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23327", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2013", } @Article{Kandathil:2013:ATK, author = "Shaun M. Kandathil and Timothy L. Fletcher and Yongna Yuan and Joshua Knowles and Paul L. A. Popelier", title = "Accuracy and tractability of a kriging model of intramolecular polarizable multipolar electrostatics and its application to histidine", journal = j-J-COMPUT-CHEM, volume = "34", number = "21", pages = "1850--1861", day = "5", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23333", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 May 2013", } @Article{Hischenhuber:2013:SNU, author = "Birgit Hischenhuber and Hans Havlicek and Jelena Todoric and Sonja H{\"o}llrigl-Binder and Wolfgang Schreiner and Bernhard Knapp", title = "Software News and Updates: Differential geometric analysis of alterations in {MH$ \alpha $}-helices", journal = j-J-COMPUT-CHEM, volume = "34", number = "21", pages = "1862--1879", day = "5", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23328", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See corrigendum \cite{Hischenhuber:2013:CDG}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 May 2013", } @Article{Anonymous:2013:CIVv, author = "Anonymous", title = "Cover Image, Volume 34, Issue 22", journal = j-J-COMPUT-CHEM, volume = "34", number = "22", pages = "i--ii", day = "15", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23388", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:16 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jul 2013", } @Article{Anonymous:2013:CIIv, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 22", journal = j-J-COMPUT-CHEM, volume = "34", number = "22", pages = "iii--iv", day = "15", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23389", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:16 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jul 2013", } @Article{Moore:2013:HQP, author = "Benjamin L. Moore and Lawrence A. Kelley and James Barber and James W. Murray and James T. MacDonald", title = "High-quality protein backbone reconstruction from alpha carbons using {Gaussian} mixture models", journal = j-J-COMPUT-CHEM, volume = "34", number = "22", pages = "1881--1889", day = "15", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23330", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:16 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 May 2013", } @Article{Standara:2013:NCS, author = "Stanislav Standara and Petr Kulh{\'a}nek and Radek Marek and Michal Straka", title = "{$^{129}$Xe NMR} chemical shift in {Xe@C$_{60}$} calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent", journal = j-J-COMPUT-CHEM, volume = "34", number = "22", pages = "1890--1898", day = "15", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23334", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:16 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2013", } @Article{Lin:2013:IVS, author = "Zhixiong Lin and Wilfred F. van Gunsteren", title = "Influence of variation of a side chain on the folding equilibrium of a $ \beta $-peptide: Limitations of one-step perturbation", journal = j-J-COMPUT-CHEM, volume = "34", number = "22", pages = "1899--1906", day = "15", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23331", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:16 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 May 2013", } @Article{Sahu:2013:BAS, author = "Chandan Sahu and Kaushik Sen and Srimanta Pakhira and Bhaskar Mondal and Abhijit K. Das", title = "Binding affinity of substituted ureido-benzenesulfonamide ligands to the carbonic anhydrase receptor: a theoretical study of enzyme inhibition", journal = j-J-COMPUT-CHEM, volume = "34", number = "22", pages = "1907--1916", day = "15", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23335", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:16 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 May 2013", } @Article{Nizovtsev:2013:ACH, author = "Anton S. Nizovtsev", title = "Activation of {C--H} bond in methane by {Pd} atom from the bonding evolution theory perspective", journal = j-J-COMPUT-CHEM, volume = "34", number = "22", pages = "1917--1924", day = "15", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23345", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:16 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jun 2013", } @Article{Dhingra:2013:HIH, author = "Priyanka Dhingra and Bhyravabhotla Jayaram", title = "A homology\slash ab initio hybrid algorithm for sampling near-native protein conformations", journal = j-J-COMPUT-CHEM, volume = "34", number = "22", pages = "1925--1936", day = "15", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23339", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:16 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Jun 2013", } @Article{Vancoillie:2013:PMP, author = "Steven Vancoillie and Micka{\"e}l G. Delcey and Roland Lindh and Victor Vysotskiy and Per-{\AA}ke Malmqvist and Valera Veryazov", title = "Parallelization of a multiconfigurational perturbation theory", journal = j-J-COMPUT-CHEM, volume = "34", number = "22", pages = "1937--1948", day = "15", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23342", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:16 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jun 2013", } @Article{Li:2013:CDS, author = "Chuan Li and Marharyta Petukh and Lin Li and Emil Alexov", title = "Continuous development of schemes for parallel computing of the electrostatics in biological systems: Implementation in {DelPhi}", journal = j-J-COMPUT-CHEM, volume = "34", number = "22", pages = "1949--1960", day = "15", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23340", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:16 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Jun 2013", } @Article{Baldovi:2013:SNU, author = "Jos{\'e} J. Baldov{\'\i} and Salvador Cardona-Serra and Juan M. Clemente-Juan and Eugenio Coronado and Alejandro Gaita-Ari{\~n}o and Andrew Palii", title = "Software News and Updates: {SIMPRE}: a software package to calculate crystal field parameters, energy levels, and magnetic properties on mononuclear lanthanoid complexes based on charge distributions", journal = j-J-COMPUT-CHEM, volume = "34", number = "22", pages = "1961--1967", day = "15", month = aug, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23341", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:16 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jun 2013", } @Article{Anonymous:2013:CIVw, author = "Anonymous", title = "Cover Image, Volume 34, Issue 23", journal = j-J-COMPUT-CHEM, volume = "34", number = "23", pages = "i--ii", day = "5", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23392", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jul 2013", } @Article{Anonymous:2013:CIIw, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 23", journal = j-J-COMPUT-CHEM, volume = "34", number = "23", pages = "iii--iv", day = "5", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23393", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jul 2013", } @Article{Harano:2013:MAA, author = "Yuichi Harano and Roland Roth and Shuntaro Chiba", title = "A morphometric approach for the accurate solvation thermodynamics of proteins and ligands", journal = j-J-COMPUT-CHEM, volume = "34", number = "23", pages = "1969--1974", day = "5", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23348", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jun 2013", } @Article{Gotz:2013:PDF, author = "Daniel A. G{\"o}tz and Rolf Sch{\"a}fer and Peter Schwerdtfeger", title = "The performance of density functional and wavefunction-based methods for {$2$D} and {$3$D} structures of {Au$_{10}$}", journal = j-J-COMPUT-CHEM, volume = "34", number = "23", pages = "1975--1981", day = "5", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23338", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 May 2013", } @Article{Yamada:2013:FPR, author = "Takahiro Yamada and Donald K. Phelps and Adri C. T. van Duin", title = "First principle and {ReaxFF} molecular dynamics investigations of formaldehyde dissociation on {Fe(100)} surface", journal = j-J-COMPUT-CHEM, volume = "34", number = "23", pages = "1982--1996", day = "5", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23320", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jun 2013", } @Article{Ren:2013:EEG, author = "Yi Ren and Xi-Guang Wei and Si-Jia Ren and Kai-Chung Lau and Ning-Bew Wong and Wai-Kee Li", title = "The $ \alpha $-effect exhibited in gas-phase {S$_N$2@N} and {S$_N$2@C} reactions", journal = j-J-COMPUT-CHEM, volume = "34", number = "23", pages = "1997--2005", day = "5", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23356", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jun 2013", } @Article{Baranowska-Laczkowska:2013:OBS, author = "Angelika Baranowska-{\L}{\k{a}}czkowska and Krzysztof Z. {\L}{\k{a}}czkowski", title = "The {ORP} basis set designed for optical rotation calculations", journal = j-J-COMPUT-CHEM, volume = "34", number = "23", pages = "2006--2013", day = "5", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23347", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jun 2013", } @Article{Mitin:2013:PFM, author = "Alexander V. Mitin", title = "Polarization functions for the modified {m6-31G} basis sets for atoms {Ga} through {Kr}", journal = j-J-COMPUT-CHEM, volume = "34", number = "23", pages = "2014--2019", day = "5", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23353", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jun 2013", } @Article{Rey-Villaverde:2013:HAT, author = "Ringo Rey-Villaverde and Hubert Cybulski and Jes{\'u}s R. Flores and Berta Fern{\'a}ndez", title = "A high-accuracy theoretical study of the {CH$_n$P} systems $ n = 1 $--$3$", journal = j-J-COMPUT-CHEM, volume = "34", number = "23", pages = "2020--2031", day = "5", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23357", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jun 2013", } @Article{Du:2013:PEF, author = "Likai Du and Jun Gao and Fuzhen Bi and Lili Wang and Chengbu Liu", title = "A polarizable ellipsoidal force field for halogen bonds", journal = j-J-COMPUT-CHEM, volume = "34", number = "23", pages = "2032--2040", day = "5", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23362", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jun 2013", } @Article{Suarez:2013:SNU, author = "Ernesto Su{\'a}rez and Natalia D{\'\i}az and Jefferson M{\'e}ndez and Dimas Su{\'a}rez", title = "Software News and Updates: {CENCALC}: a computational tool for conformational entropy calculations from molecular simulations", journal = j-J-COMPUT-CHEM, volume = "34", number = "23", pages = "2041--2054", day = "5", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23350", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:22 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jun 2013", } @Article{Anonymous:2013:CIVx, author = "Anonymous", title = "Cover Image, Volume 34, Issue 24", journal = j-J-COMPUT-CHEM, volume = "34", number = "24", pages = "i--ii", day = "15", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23406", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:30 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Aug 2013", } @Article{Anonymous:2013:CIIx, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 24", journal = j-J-COMPUT-CHEM, volume = "34", number = "24", pages = "iii--iv", day = "15", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23407", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:30 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Aug 2013", } @Article{Hao:2013:CGB, author = "Ge-Fei Hao and Sheng-Gang Yang and Guang-Fu Yang and Chang-Guo Zhan", title = "Computational gibberellin-binding channel discovery unraveling the unexpected perception mechanism of hormone signal by gibberellin receptor", journal = j-J-COMPUT-CHEM, volume = "34", number = "24", pages = "2055--2064", day = "15", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23355", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:30 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jun 2013", } @Article{Tu:2013:PFE, author = "Bin Tu and Minxin Chen and Yan Xie and Linbo Zhang and Bob Eisenberg and Benzhuo Lu", title = "A parallel finite element simulator for ion transport through three-dimensional ion channel systems", journal = j-J-COMPUT-CHEM, volume = "34", number = "24", pages = "2065--2078", day = "15", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23329", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:30 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jun 2013", } @Article{Sousa:2013:CAP, author = "S{\'e}rgio F. Sousa and Gaspar R. P. Pinto and Ant{\'o}nio J. M. Ribeiro and Jo{\~a}o T. S. Coimbra and Pedro A. Fernandes and Maria Jo{\~a}o Ramos", title = "Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes", journal = j-J-COMPUT-CHEM, volume = "34", number = "24", pages = "2079--2090", day = "15", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23349", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:30 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jun 2013", } @Article{Dardouri:2013:IDE, author = "Riadh Dardouri and H{\'e}la Habli and Brahim Oujia and Florent Xavier Gad{\'e}a", title = "{Ab Initio Diabatic} energies and dipole moments of the electronic states of {RbLi} molecule", journal = j-J-COMPUT-CHEM, volume = "34", number = "24", pages = "2091--2099", day = "15", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23363", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:30 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jun 2013", } @Article{Feng:2013:MGM, author = "Xin Feng and Kelin Xia and Zhan Chen and Yiying Tong and Guo-Wei Wei", title = "Multiscale geometric modeling of macromolecules {II}: {Lagrangian} representation", journal = j-J-COMPUT-CHEM, volume = "34", number = "24", pages = "2100--2120", day = "15", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23364", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:30 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Jun 2013", } @Article{Gramatica:2013:SNU, author = "Paola Gramatica and Nicola Chirico and Ester Papa and Stefano Cassani and Simona Kovarich", title = "Software News and Updates: {QSARINS}: a new software for the development, analysis, and validation of {QSAR MLR} models", journal = j-J-COMPUT-CHEM, volume = "34", number = "24", pages = "2121--2132", day = "15", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23361", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:30 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jun 2013", } @Article{Adhikari:2013:EST, author = "Kalipada Adhikari and Sudip Chattopadhyay and Barin Kumar De and Amitava Sharma and Ranendu Kumar Nath and Dhiman Sinha", title = "Erratum: {Search of truncation of $ (N - 1) $ electron basis containing full connected triple excitations in computing main and satellite ionization potentials via Fock space coupled cluster approach}", journal = j-J-COMPUT-CHEM, volume = "34", number = "24", pages = "2133--2133", day = "15", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23360", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:30 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See \cite{Adhikari:2013:STE}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jun 2013", } @Article{Glendening:2013:ENN, author = "Eric D. Glendening and Clark R. Landis and Frank Weinhold", title = "Erratum: {NBO 6.0}: {Natural} bond orbital analysis program", journal = j-J-COMPUT-CHEM, volume = "34", number = "24", pages = "2134--2134", day = "15", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23366", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:30 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See \cite{Glendening:2013:SNU}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jun 2013", } @Article{Anonymous:2013:CIVy, author = "Anonymous", title = "Cover Image, Volume 34, Issue 25", journal = j-J-COMPUT-CHEM, volume = "34", number = "25", pages = "i--ii", day = "30", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23425", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:36 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Aug 2013", } @Article{Anonymous:2013:CIIy, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 25", journal = j-J-COMPUT-CHEM, volume = "34", number = "25", pages = "iii--iv", day = "30", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23426", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:36 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Aug 2013", } @Article{Huang:2013:CAA, author = "Jing Huang and Alexander D. {MacKerell Jr.}", title = "{CHARMM36} all-atom additive protein force field: {Validation} based on comparison to {NMR} data", journal = j-J-COMPUT-CHEM, volume = "34", number = "25", pages = "2135--2145", day = "30", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23354", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:36 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jul 2013", } @Article{Rice:2013:EED, author = "Betsy M. Rice and Edward F. C. Byrd", title = "Evaluation of electrostatic descriptors for predicting crystalline density", journal = j-J-COMPUT-CHEM, volume = "34", number = "25", pages = "2146--2151", day = "30", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23369", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:36 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Jun 2013", } @Article{Yamamoto:2013:TPM, author = "Shigeki Yamamoto and Petr Bou{\v{r}}", title = "Transition polarizability model of induced resonance {Raman} optical activity", journal = j-J-COMPUT-CHEM, volume = "34", number = "25", pages = "2152--2158", day = "30", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23370", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:36 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jul 2013", } @Article{Boateng:2013:CTC, author = "Henry A. Boateng and Robert Krasny", title = "Comparison of treecodes for computing electrostatic potentials in charged particle systems with disjoint targets and sources", journal = j-J-COMPUT-CHEM, volume = "34", number = "25", pages = "2159--2167", day = "30", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23371", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:36 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jul 2013", } @Article{Hill:2013:ABS, author = "J. Grant Hill", title = "Auxiliary basis sets for density-fitting second-order {M{\o}ller--Plesset} perturbation theory: {Weighted} core-valence correlation consistent basis sets for the $ 4 d $ elements {Y--Pd}", journal = j-J-COMPUT-CHEM, volume = "34", number = "25", pages = "2168--2177", day = "30", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23372", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:36 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jul 2013", } @Article{Larsson:2013:GOP, author = "Henrik R. Larsson and Adri C. T. van Duin and Bernd Hartke", title = "Global optimization of parameters in the reactive force field {ReaxFF} for {SiOH}", journal = j-J-COMPUT-CHEM, volume = "34", number = "25", pages = "2178--2189", day = "30", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23382", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:36 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jul 2013", } @Article{Bachega:2013:SNU, author = "Jos{\'e} Fernando R. Bachega and Lu{\'\i}s Fernando S. M. Timmers and Lucas Assirati and Leonardo R. Bachega and Martin J. Field and Troy Wymore", title = "Software News and Updates: {GTKDynamo}: {A PyMOL} plug-in for {QC\slash MM} hybrid potential simulations", journal = j-J-COMPUT-CHEM, volume = "34", number = "25", pages = "2190--2196", day = "30", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23346", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:36 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jun 2013", } @Article{Zhu:2013:SNU, author = "You-Liang Zhu and Hong Liu and Zhan-Wei Li and Hu-Jun Qian and Giuseppe Milano and Zhong-Yuan Lu", title = "Software News and Updates: {GALAMOST}: {GPU}-accelerated large-scale molecular simulation toolkit", journal = j-J-COMPUT-CHEM, volume = "34", number = "25", pages = "2197--2211", day = "30", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23365", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:36 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jun 2013", } @Article{Ellingson:2013:SNU, author = "Sally R. Ellingson and Jeremy C. Smith and Jerome Baudry", title = "Software News and Updates: {VinaMPI}: {Facilitating} multiple receptor high-throughput virtual docking on high-performance computers", journal = j-J-COMPUT-CHEM, volume = "34", number = "25", pages = "2212--2221", day = "30", month = sep, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23367", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:36 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; https://www.math.utah.edu/pub/tex/bib/pvm.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Jun 2013", } @Article{Anonymous:2013:CIVz, author = "Anonymous", title = "Cover Image, Volume 34, Issue 26", journal = j-J-COMPUT-CHEM, volume = "34", number = "26", pages = "i--ii", day = "5", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23431", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Sep 2013", } @Article{Anonymous:2013:CIIz, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 26", journal = j-J-COMPUT-CHEM, volume = "34", number = "26", pages = "iii--iv", day = "5", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23432", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Sep 2013", } @Article{Yang:2013:DCS, author = "Tao Yang and Xiang Zhao and Shigeru Nagase", title = "1,3-Dipolar cycloadditions of {Stone--Wales} defective single-walled carbon nanotubes: a theoretical study", journal = j-J-COMPUT-CHEM, volume = "34", number = "26", pages = "2223--2232", day = "5", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23368", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jul 2013", } @Article{Kim:2013:PEO, author = "Hyungjun Kim and Joungwon Park and Yoon Sup Lee", title = "A protocol to evaluate one electron redox potential for iron complexes", journal = j-J-COMPUT-CHEM, volume = "34", number = "26", pages = "2233--2241", day = "5", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23380", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jul 2013", } @Article{Bomble:2013:BAP, author = "Laetitia Bomble and Stephan N. Steinmann and Nancy Perez-Peralta and Gabriel Merino and Clemence Corminboeuf", title = "Bonding analysis of planar hypercoordinate atoms via the generalized {BLW-LOL}", journal = j-J-COMPUT-CHEM, volume = "34", number = "26", pages = "2242--2248", day = "5", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23383", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Jul 2013", } @Article{Anthopoulos:2013:GAM, author = "Athanasios Anthopoulos and Ian Grimstead and Andrea Brancale", title = "{GPU}-accelerated molecular mechanics computations", journal = j-J-COMPUT-CHEM, volume = "34", number = "26", pages = "2249--2260", day = "5", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23384", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jul 2013", } @Article{Stachowicz:2013:BDM, author = "Anna Stachowicz and Jacek Korchowiec", title = "Bond detectors for molecular dynamics simulations, {Part I}: {Hydrogen} bonds", journal = j-J-COMPUT-CHEM, volume = "34", number = "26", pages = "2261--2269", day = "5", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23385", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jul 2013", } @Article{Kalyaanamoorthy:2013:LRM, author = "Subha Kalyaanamoorthy and Yi-Ping Phoebe Chen", title = "Ligand release mechanisms and channels in histone deacetylases", journal = j-J-COMPUT-CHEM, volume = "34", number = "26", pages = "2270--2283", day = "5", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23390", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2013", } @Article{Kaliman:2013:SNU, author = "Ilya A. Kaliman and Lyudmila V. Slipchenko", title = "Software News and Updates: {LIBEFP}: a new parallel implementation of the effective fragment potential method as a portable software library", journal = j-J-COMPUT-CHEM, volume = "34", number = "26", pages = "2284--2292", day = "5", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23375", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jul 2013", } @Article{Epifanovsky:2013:SNU, author = "Evgeny Epifanovsky and Michael Wormit and Tomasz Ku{\'s} and Arie Landau and Dmitry Zuev and Kirill Khistyaev and Prashant Manohar and Ilya Kaliman and Andreas Dreuw and Anna I. Krylov", title = "Software News and Updates: New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations", journal = j-J-COMPUT-CHEM, volume = "34", number = "26", pages = "2293--2309", day = "5", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23377", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jul 2013", } @Article{Koukos:2013:SNU, author = "Panagiotis I. Koukos and Nicholas M. Glykos", title = "Software News and Updates: {Grcarma}: a fully automated task-oriented interface for the analysis of molecular dynamics trajectories", journal = j-J-COMPUT-CHEM, volume = "34", number = "26", pages = "2310--2312", day = "5", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23381", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:43 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jul 2013", } @Article{Anonymous:2013:CIVba, author = "Anonymous", title = "Cover Image, Volume 34, Issue 27", journal = j-J-COMPUT-CHEM, volume = "34", number = "27", pages = "i--ii", day = "15", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23439", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:50 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Sep 2013", } @Article{Anonymous:2013:CIIba, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 27", journal = j-J-COMPUT-CHEM, volume = "34", number = "27", pages = "iii--iv", day = "15", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23440", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:50 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Sep 2013", } @Article{Burger:2013:EOV, author = "Steven K. Burger and G. Andr{\'e}s Cisneros", title = "Efficient optimization of {van der Waals} parameters from bulk properties", journal = j-J-COMPUT-CHEM, volume = "34", number = "27", pages = "2313--2319", day = "15", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23376", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:50 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jul 2013", } @Article{Deringer:2013:ISH, author = "Volker L. Deringer and Marck Lumeij and Ralf P. Stoffel and Richard Dronskowski", title = "Ab initio study of the high-temperature phase transition in crystalline {GeO$_2$}", journal = j-J-COMPUT-CHEM, volume = "34", number = "27", pages = "2320--2326", day = "15", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23387", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:50 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jul 2013", } @Article{Kozuch:2013:SCS, author = "Sebastian Kozuch and Jan M. L. Martin", title = "Spin-component-scaled double hybrids: an extensive search for the best fifth-rung functionals blending {DFT} and perturbation theory", journal = j-J-COMPUT-CHEM, volume = "34", number = "27", pages = "2327--2344", day = "15", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23391", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:50 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2013", } @Article{Inui:2013:FFM, author = "Tomoya Inui and Yasuteru Shigeta and Katsuki Okuno and Takeshi Baba and Ryohei Kishi and Masayoshi Nakano", title = "Finite-field method with unbiased polarizable continuum model for evaluation of the second hyperpolarizability of an open-shell singlet molecule in solvents", journal = j-J-COMPUT-CHEM, volume = "34", number = "27", pages = "2345--2352", day = "15", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23395", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:50 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Aug 2013", } @Article{Kar:2013:LRCb, author = "Rahul Kar and Jong-Won Song and Takeshi Sato and Kimihiko Hirao", title = "Long-range corrected density functionals combined with local response dispersion: a promising method for weak interactions", journal = j-J-COMPUT-CHEM, volume = "34", number = "27", pages = "2353--2359", day = "15", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23396", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:50 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Aug 2013", } @Article{Velez-Vega:2013:ODC, author = "Camilo Velez-Vega and Michael K. Gilson", title = "Overcoming dissipation in the calculation of standard binding free energies by ligand extraction", journal = j-J-COMPUT-CHEM, volume = "34", number = "27", pages = "2360--2371", day = "15", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23398", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:50 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2013", } @Article{Teodoro:2013:ARA, author = "Tiago Quevedo Teodoro and Roberto Luiz Andrade Haiduke", title = "Accurate relativistic adapted {Gaussian} basis sets for francium through ununoctium without variational prolapse and to be used with both uniform sphere and {Gaussian} nucleus models", journal = j-J-COMPUT-CHEM, volume = "34", number = "27", pages = "2372--2379", day = "15", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23400", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:50 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Aug 2013", } @Article{Jin:2013:CPR, author = "Yingdi Jin and Erin R. Johnson and Xiangqian Hu and Weitao Yang and Hao Hu", title = "Contributions of {Pauli} repulsions to the energetics and physical properties computed in {QM\slash MM} methods", journal = j-J-COMPUT-CHEM, volume = "34", number = "27", pages = "2380--2388", day = "15", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23401", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:50 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Aug 2013", } @Article{Liao:2013:CQO, author = "Rong-Zhen Liao and Walter Thiel", title = "Convergence in the {QM}-only and {QM\slash MM} modeling of enzymatic reactions: a case study for acetylene hydratase", journal = j-J-COMPUT-CHEM, volume = "34", number = "27", pages = "2389--2397", day = "15", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23403", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:50 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Aug 2013", } @Article{Su:2013:EAD, author = "Neil Qiang Su and Igor Ying Zhang and Xin Xu", title = "Erratum: Analytic derivatives for the {XYG3} type of doubly hybrid density functionals: Theory, implementation, and assessment", journal = j-J-COMPUT-CHEM, volume = "34", number = "27", pages = "2398--2399", day = "15", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23394", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:50 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See \cite{Su:2013:ADX}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Jul 2013", } @Article{Chen:2013:EPR, author = "M. E. Chen and W. Yang", title = "Erratum: {On-the-path random walk sampling for efficient optimization of minimum free energy path}", journal = j-J-COMPUT-CHEM, volume = "34", number = "27", pages = "2400--2400", day = "15", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23411", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:50 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See \cite{Chen:2009:PRW}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Aug 2013", } @Article{Swart:2013:CII, author = "M. Swart and M. Sol{\`a} and F. M. Bickelhaupt", title = "Corrigendum: {Inter}- and intramolecular dispersion interactions", journal = j-J-COMPUT-CHEM, volume = "34", number = "27", pages = "2401--2402", day = "15", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23386", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:50 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See \cite{Swart:2011:IID}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jul 2013", } @Article{Anonymous:2013:CIVbb, author = "Anonymous", title = "Cover Image, Volume 34, Issue 28", journal = j-J-COMPUT-CHEM, volume = "34", number = "28", pages = "i--ii", day = "30", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23441", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:56 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Sep 2013", } @Article{Anonymous:2013:CIIbb, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 28", journal = j-J-COMPUT-CHEM, volume = "34", number = "28", pages = "iii--iv", day = "30", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23442", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:56 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Sep 2013", } @Article{Daido:2013:NQE, author = "Masashi Daido and Yukio Kawashima and Masanori Tachikawa", title = "Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of base pairs", journal = j-J-COMPUT-CHEM, volume = "34", number = "28", pages = "2403--2411", day = "30", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23399", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:56 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Aug 2013", } @Article{Jung:2013:ELT, author = "Jaewoon Jung and Takaharu Mori and Yuji Sugita", title = "Efficient lookup table using a linear function of inverse distance squared", journal = j-J-COMPUT-CHEM, volume = "34", number = "28", pages = "2412--2420", day = "30", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23404", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:56 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Aug 2013", } @Article{Bultinck:2013:BFI, author = "Patrick Bultinck and Sofie {Van Damme} and Andr{\'e}s Cedillo", title = "Bond {Fukui} indices: Comparison of frozen molecular orbital and finite differences through {Mulliken} populations", journal = j-J-COMPUT-CHEM, volume = "34", number = "28", pages = "2421--2429", day = "30", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23405", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:56 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Aug 2013", } @Article{Galano:2013:CMA, author = "Annia Galano and Juan Ra{\'u}l Alvarez-Idaboy", title = "A computational methodology for accurate predictions of rate constants in solution: {Application} to the assessment of primary antioxidant activity", journal = j-J-COMPUT-CHEM, volume = "34", number = "28", pages = "2430--2445", day = "30", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23409", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:56 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Aug 2013", } @Article{Wilkinson:2013:POG, author = "Karl Wilkinson and Chris-Kriton Skylaris", title = "Porting {ONETEP} to graphical processing unit-based coprocessors. 1. {FFT} box operations", journal = j-J-COMPUT-CHEM, volume = "34", number = "28", pages = "2446--2459", day = "30", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23410", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:56 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2013", } @Article{Hernandez-Rodriguez:2013:EDD, author = "Erix Wiliam Hern{\'a}ndez-Rodr{\'\i}guez and Ana Lilian Montero-Alejo and Rafael L{\'o}pez and Elsa S{\'a}nchez-Garc{\'\i}a and Luis Alberto Montero-Cabrera and Jos{\'e} Manuel Garc{\'\i}a de la Vega", title = "Electron density deformations provide new insights into the spectral shift of rhodopsins", journal = j-J-COMPUT-CHEM, volume = "34", number = "28", pages = "2460--2471", day = "30", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23414", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:56 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2013", } @Article{Simonson:2013:CPD, author = "Thomas Simonson and Thomas Gaillard and David Mignon and Marcel Schmidt am Busch and Anne Lopes and Najette Amara and Savvas Polydorides and Audrey Sedano and Karen Druart and Georgios Archontis", title = "Computational protein design: the {Proteus} software and selected applications", journal = j-J-COMPUT-CHEM, volume = "34", number = "28", pages = "2472--2484", day = "30", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23418", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:56 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2013", } @Article{Will:2013:SNU, author = "Thorsten Will and Michael C. Hutter and Johann Jauch and Volkhard Helms", title = "Software News and Updates: Batch tautomer generation with {MolTPC}", journal = j-J-COMPUT-CHEM, volume = "34", number = "28", pages = "2485--2492", day = "30", month = oct, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23397", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:32:56 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Aug 2013", } @Article{Anonymous:2013:CIVbc, author = "Anonymous", title = "Cover Image, Volume 34, Issue 29", journal = j-J-COMPUT-CHEM, volume = "34", number = "29", pages = "i--ii", day = "5", month = nov, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23451", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:00 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Sep 2013", } @Article{Anonymous:2013:CIIbc, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 29", journal = j-J-COMPUT-CHEM, volume = "34", number = "29", pages = "iii--iv", day = "5", month = nov, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23452", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:00 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Sep 2013", } @Article{Itoh:2013:HRP, author = "Satoru G. Itoh and Hisashi Okumura", title = "{Hamiltonian} replica-permutation method and its applications to an alanine dipeptide and amyloid-$ \beta $ (29--42) peptides", journal = j-J-COMPUT-CHEM, volume = "34", number = "29", pages = "2493--2497", day = "5", month = nov, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23402", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:00 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Aug 2013", } @Article{Ehara:2013:CII, author = "Masahiro Ehara and Ryoichi Fukuda and Carlo Adamo and Ilaria Ciofini", title = "Chemically intuitive indices for charge-transfer excitation based on {SAC-CI} and {TD-DFT} calculations", journal = j-J-COMPUT-CHEM, volume = "34", number = "29", pages = "2498--2501", day = "5", month = nov, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23423", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:00 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2013", } @Article{Campana:2013:TMP, author = "Carlos Campa{\~n}{\'a} and Ronald E. Miller", title = "Transiting the molecular potential energy surface along low energy pathways: {The TRREAT} algorithm", journal = j-J-COMPUT-CHEM, volume = "34", number = "29", pages = "2502--2513", day = "5", month = nov, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23408", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:00 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Sep 2013", } @Article{Randic:2013:CVMb, author = "Milan Randi{\'c} and Marjana Novi{\v{c}} and Marjan Vra{\v{c}}ko and Dejan Plav{\v{s}}i{\'c}", title = "On the centrality of vertices of molecular graphs", journal = j-J-COMPUT-CHEM, volume = "34", number = "29", pages = "2514--2523", day = "5", month = nov, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23413", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:00 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Aug 2013", } @Article{Xu:2013:CPS, author = "Liang Xu and Xiaojuan Wang and Shengsheng Shan and Xicheng Wang", title = "Characterization of the polymorphic states of {copper(II)-bound A$ \beta $ (1-16)} peptides by computational simulations", journal = j-J-COMPUT-CHEM, volume = "34", number = "29", pages = "2524--2536", day = "5", month = nov, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23416", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:00 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Aug 2013", } @Article{Mo:2013:DSE, author = "Otilia M{\'o} and Al Mokhtar Lamsabhi and Manuel Y{\'a}{\~n}ez and Gavin S. Heverly-Coulson and Russell J. Boyd", title = "Dramatic substituent effects on the mechanisms of nucleophilic attack on {Se---S} bridges", journal = j-J-COMPUT-CHEM, volume = "34", number = "29", pages = "2537--2547", day = "5", month = nov, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23417", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:00 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2013", } @Article{Rogan:2013:SFM, author = "Jos{\'e} Rogan and Alejandro Varas and Juan Alejandro Valdivia and Miguel Kiwi", title = "A strategy to find minimal energy nanocluster structures", journal = j-J-COMPUT-CHEM, volume = "34", number = "29", pages = "2548--2556", day = "5", month = nov, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23419", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:00 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2013", } @Article{Maintz:2013:APP, author = "Stefan Maintz and Volker L. Deringer and Andrei L. Tchougr{\'e}eff and Richard Dronskowski", title = "Analytic projection from plane-wave and {PAW} wavefunctions and application to chemical-bonding analysis in solids", journal = j-J-COMPUT-CHEM, volume = "34", number = "29", pages = "2557--2567", day = "5", month = nov, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23424", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:00 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Sep 2013", } @Article{Tanaka:2013:ORM, author = "Masato Tanaka and Michio Katouda and Shigeru Nagase", title = "Optimization of {RI-MP2 Auxiliary Basis Functions} for {6-31G**} and {6-311G**} Basis Sets for First-, Second-, and Third-Row Elements", journal = j-J-COMPUT-CHEM, volume = "34", number = "29", pages = "2568--2575", day = "5", month = nov, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23430", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:00 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Sep 2013", } @Article{Anonymous:2013:CIVbd, author = "Anonymous", title = "Cover Image, Volume 34, Issue 30", journal = j-J-COMPUT-CHEM, volume = "34", number = "30", pages = "i--ii", day = "15", month = nov, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23467", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:05 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Oct 2013", } @Article{Anonymous:2013:CIVbe, author = "Anonymous", title = "Cover Image, Volume 34, Issue 30", journal = j-J-COMPUT-CHEM, volume = "34", number = "30", pages = "iii--iv", day = "15", month = nov, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23468", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:05 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Oct 2013", } @Article{Brovarets:2013:AUC, author = "Ol'ha O. Brovarets' and Dmytro M. Hovorun", title = "Atomistic understanding of the {C$ \cdot $T} mismatched {DNA} base pair tautomerization via the {DPT}: {QM} and {QTAIM} computational approaches", journal = j-J-COMPUT-CHEM, volume = "34", number = "30", pages = "2577--2590", day = "15", month = nov, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23412", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:05 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Aug 2013", } @Article{Addicoat:2013:SSD, author = "Matthew A. Addicoat and Syou Fukuoka and Alister J. Page and Stephan Irle", title = "Stochastic structure determination for conformationally flexible heterogeneous molecular clusters: {Application} to ionic liquids", journal = j-J-COMPUT-CHEM, volume = "34", number = "30", pages = "2591--2600", day = "15", month = nov, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23420", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:05 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2013", } @Article{Kokubo:2013:TDR, author = "Hironori Kokubo and Toshimasa Tanaka and Yuko Okamoto", title = "Two-dimensional replica-exchange method for predicting protein--ligand binding structures", journal = j-J-COMPUT-CHEM, volume = "34", number = "30", pages = "2601--2614", day = "15", month = nov, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23427", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:05 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Sep 2013", } @Article{Fomin:2013:MDS, author = "Yu. D. Fomin", title = "Molecular dynamics simulation of benzene in graphite and amorphous carbon slit pores", journal = j-J-COMPUT-CHEM, volume = "34", number = "30", pages = "2615--2624", day = "15", month = nov, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23429", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:05 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Sep 2013", } @Article{Robinson:2013:SMB, author = "David Robinson", title = "Splitting multiple bonds: a comparison of methodologies on the accuracy of bond dissociation energies", journal = j-J-COMPUT-CHEM, volume = "34", number = "30", pages = "2625--2634", day = "15", month = nov, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23433", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:05 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Sep 2013", } @Article{Borkar:2013:HBC, author = "Mahesh R. Borkar and Raghuvir R. S. Pissurlenkar and Evans C. Coutinho", title = "{HomoSAR}: {Bridging} comparative protein modeling with quantitative structural activity relationship to design new peptides", journal = j-J-COMPUT-CHEM, volume = "34", number = "30", pages = "2635--2646", day = "15", month = nov, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23436", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:05 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Sep 2013", } @Article{Shin:2013:GPL, author = "Woong-Hee Shin and Jae-Kwan Kim and Deok-Soo Kim and Chaok Seok", title = "{GalaxyDock2}: Protein--ligand docking using beta-complex and global optimization", journal = j-J-COMPUT-CHEM, volume = "34", number = "30", pages = "2647--2656", day = "15", month = nov, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23438", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:05 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Sep 2013", } @Article{Vysotskiy:2013:SNU, author = "Victor P. Vysotskiy and Jonas Bostr{\"o}m and Valera Veryazov", title = "Software News and Updates: a new module for constrained multi-fragment geometry optimization in internal coordinates implemented in the {MOLCAS} package", journal = j-J-COMPUT-CHEM, volume = "34", number = "30", pages = "2657--2665", day = "15", month = nov, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23428", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:05 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Sep 2013", } @Article{Anonymous:2013:CIVbf, author = "Anonymous", title = "Cover Image, Volume 34, Issue 31", journal = j-J-COMPUT-CHEM, volume = "34", number = "31", pages = "i--ii", day = "5", month = dec, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23479", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Oct 2013", } @Article{Anonymous:2013:CIIbd, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 31", journal = j-J-COMPUT-CHEM, volume = "34", number = "31", pages = "iii--iv", day = "5", month = dec, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23480", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Oct 2013", } @Article{Pyykko:2013:REB, author = "Pekka Pyykk{\"o}", title = "The {RTAM} electronic bibliography, version 17.0, on relativistic theory of atoms and molecules", journal = j-J-COMPUT-CHEM, volume = "34", number = "31", pages = "2667--2667", day = "5", month = dec, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23454", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Oct 2013", } @Article{Pacifici:2013:HLI, author = "Leonardo Pacifici and Marco Verdicchio and Noelia Faginas Lago and Andrea Lombardi and Alessandro Costantini", title = "A high-level ab initio study of the {N$_2$ + N$_2$} reaction channel", journal = j-J-COMPUT-CHEM, volume = "34", number = "31", pages = "2668--2676", day = "5", month = dec, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23415", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Aug 2013", } @Article{Zeng:2013:FMS, author = "Juan Zeng and Xiangyu Jia and John Z. H. Zhang and Ye Mei", title = "The {F130L} mutation in streptavidin reduces its binding affinity to biotin through electronic polarization effect", journal = j-J-COMPUT-CHEM, volume = "34", number = "31", pages = "2677--2686", day = "5", month = dec, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23421", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Sep 2013", } @Article{Cendic:2013:MMC, author = "Marina {\'C}endi{\'c} and Zoran D. Matovi{\'c} and Robert J. Deeth", title = "Molecular modeling for {Cu(II)-aminopolycarboxylate} complexes: {Structures}, conformational energies, and ligand binding affinities", journal = j-J-COMPUT-CHEM, volume = "34", number = "31", pages = "2687--2696", day = "5", month = dec, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23437", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Sep 2013", } @Article{Lee:2013:IMD, author = "Yung Ting Lee and Jyh Shing Lin", title = "Ab {Initio} molecular dynamics study of ethylene adsorption onto {Si(001)} surface: Short-time {Fourier} transform analysis of structural coordinate autocorrelation function", journal = j-J-COMPUT-CHEM, volume = "34", number = "31", pages = "2697--2706", day = "5", month = dec, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23434", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Sep 2013", } @Article{Nickerson:2013:CCW, author = "Stella Nickerson and Denzil S. Frost and Harrison Phelan and Lenore L. Dai", title = "Comparison of the capillary wave method and pressure tensor route for calculation of interfacial tension in molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "34", number = "31", pages = "2707--2715", day = "5", month = dec, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23443", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Sep 2013", } @Article{Neumann:2013:MDM, author = "Tobias Neumann and Denis Danilov and Christian Lennartz and Wolfgang Wenzel", title = "Modeling disordered morphologies in organic semiconductors", journal = j-J-COMPUT-CHEM, volume = "34", number = "31", pages = "2716--2725", day = "5", month = dec, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23445", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Sep 2013", } @Article{Grigoryan:2013:AFE, author = "Gevorg Grigoryan", title = "Absolute free energies of biomolecules from unperturbed ensembles", journal = j-J-COMPUT-CHEM, volume = "34", number = "31", pages = "2726--2741", day = "5", month = dec, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23448", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Oct 2013", } @Article{Polydorides:2013:MCS, author = "Savvas Polydorides and Thomas Simonson", title = "{Monte Carlo} simulations of proteins at constant {pH} with generalized {Born} solvent, flexible sidechains, and an effective dielectric boundary", journal = j-J-COMPUT-CHEM, volume = "34", number = "31", pages = "2742--2756", day = "5", month = dec, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23450", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:09 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Oct 2013", } @Article{Anonymous:2013:CIVbg, author = "Anonymous", title = "Cover Image, Volume 34, Issue 32", journal = j-J-COMPUT-CHEM, volume = "34", number = "32", pages = "i--ii", day = "15", month = dec, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23488", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:13 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Nov 2013", } @Article{Anonymous:2013:CIIbe, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 34, Issue 32", journal = j-J-COMPUT-CHEM, volume = "34", number = "32", pages = "iii--iv", day = "15", month = dec, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23489", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:13 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Nov 2013", } @Article{Mayne:2013:RPS, author = "Christopher G. Mayne and Jan Saam and Klaus Schulten and Emad Tajkhorshid and James C. Gumbart", title = "Rapid parameterization of small molecules using the force field toolkit", journal = j-J-COMPUT-CHEM, volume = "34", number = "32", pages = "2757--2770", day = "15", month = dec, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23422", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:13 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Sep 2013", } @Article{Schmidling:2013:NSB, author = "David Schmidling", title = "A new set of bending {T$_d$} symmetry coordinates for {MX$_4$} molecules", journal = j-J-COMPUT-CHEM, volume = "34", number = "32", pages = "2771--2773", day = "15", month = dec, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23447", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:13 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Oct 2013", } @Article{Hall:2013:EPS, author = "Vincent Hall and Anthony Nash and Evor Hines and Alison Rodger", title = "Elucidating protein secondary structure with circular dichroism and a neural network", journal = j-J-COMPUT-CHEM, volume = "34", number = "32", pages = "2774--2786", day = "15", month = dec, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23456", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:13 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Oct 2013", } @Article{Imamura:2013:KED, author = "Yutaka Imamura and Jun Suzuki and Hiromi Nakai", title = "Kinetic energy decomposition scheme based on information theory", journal = j-J-COMPUT-CHEM, volume = "34", number = "32", pages = "2787--2795", day = "15", month = dec, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23457", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:13 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Oct 2013", } @Article{Lin:2013:RAG, author = "Zhixiong Lin and Wilfred F. van Gunsteren", title = "Refinement of the application of the {GROMOS 54A7} force field to $ \beta $-peptides", journal = j-J-COMPUT-CHEM, volume = "34", number = "32", pages = "2796--2805", day = "15", month = dec, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23459", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:13 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Oct 2013", } @Article{Su:2013:CMS, author = "Jen-Ping Su and Yung-Ting Lee and Shao-Yu Lu and Jyh Shing Lin", title = "Chemical mechanism of surface-enhanced {Raman} scattering spectrum of pyridine adsorbed on {Ag} cluster: Ab initio molecular dynamics approach", journal = j-J-COMPUT-CHEM, volume = "34", number = "32", pages = "2806--2815", day = "15", month = dec, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23464", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:13 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Oct 2013", } @Article{Thellamurege:2013:SNU, author = "Nandun M. Thellamurege and Dejun Si and Fengchao Cui and Hongbo Zhu and Rui Lai and Hui Li", title = "Software News and Updates: {QuanPol}: a full spectrum and seamless {QM\slash MM} program", journal = j-J-COMPUT-CHEM, volume = "34", number = "32", pages = "2816--2833", day = "15", month = dec, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23435", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:13 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Sep 2013", } @Article{Hischenhuber:2013:CDG, author = "B. Hischenhuber and H. Havlicek and J. Todoric and S. H{\"o}llrigl-Binder and W. Schreiner and B. Knapp", title = "Corrigendum: Differential geometric analysis of alterations in {MH$ \alpha $}-helices", journal = j-J-COMPUT-CHEM, volume = "34", number = "32", pages = "2834--2834", day = "15", month = dec, year = "2013", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23453", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Nov 13 14:33:13 MST 2013", bibsource = "http://www.interscience.wiley.com/jpages/0192-8651; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; http://www3.interscience.wiley.com/journalfinder.html", note = "See \cite{Hischenhuber:2013:SNU}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Oct 2013", } @Article{Anonymous:2014:CIVa, author = "Anonymous", title = "Cover Image, Volume 35, Issue 1", journal = j-J-COMPUT-CHEM, volume = "35", number = "1", pages = "i--ii", day = "5", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23496", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:22 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Nov 2013", } @Article{Anonymous:2014:CIVb, author = "Anonymous", title = "Cover Image, Volume 35, Issue 1", journal = j-J-COMPUT-CHEM, volume = "35", number = "1", pages = "iii--iv", day = "5", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23497", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:22 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Nov 2013", } @Article{Jesser:2014:GOB, author = "Anton Jesser and Martin Rohrm{\"u}ller and Wolf Gero Schmidt and Sonja Herres-Pawlis", title = "Geometrical and optical benchmarking of copper guanidine--quinoline complexes: Insights from {TD-DFT} and many-body perturbation theory", journal = j-J-COMPUT-CHEM, volume = "35", number = "1", pages = "1--17", day = "5", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23449", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:22 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Oct 2013", } @Article{Hofmann:2014:TFF, author = "Franziska D. Hofmann and Michael Devereux and Andreas Pfaltz and Markus Meuwly", title = "Toward force fields for atomistic simulations of iridium-containing complexes", journal = j-J-COMPUT-CHEM, volume = "35", number = "1", pages = "18--29", day = "5", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23460", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:22 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Oct 2013", } @Article{Fracchia:2014:MLQ, author = "Francesco Fracchia and Claudia Filippi and Claudio Amovilli", title = "Multi-level quantum {Monte Carlo} wave functions for complex reactions: the decomposition of {$ \alpha $}-hydroxy-dimethylnitrosamine", journal = j-J-COMPUT-CHEM, volume = "35", number = "1", pages = "30--38", day = "5", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23461", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:22 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Oct 2013", } @Article{Ikebe:2014:ALS, author = "Jinzen Ikebe and Shun Sakuraba and Hidetoshi Kono", title = "Adaptive lambda square dynamics simulation: an efficient conformational sampling method for biomolecules", journal = j-J-COMPUT-CHEM, volume = "35", number = "1", pages = "39--50", day = "5", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23462", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:22 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Oct 2013", } @Article{Neogi:2014:SSA, author = "Soumya Ganguly Neogi and Pinaki Chaudhury", title = "Structural, spectroscopic aspects, and electronic properties of {(TiO$_2$ )$_n$} clusters: a study based on the use of natural algorithms in association with quantum chemical methods", journal = j-J-COMPUT-CHEM, volume = "35", number = "1", pages = "51--61", day = "5", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23465", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:22 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Oct 2013", } @Article{Yang:2014:IES, author = "Pei-Kun Yang", title = "Incorporating the excluded solvent volume and surface charges for computing solvation free energy", journal = j-J-COMPUT-CHEM, volume = "35", number = "1", pages = "62--69", day = "5", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23466", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:22 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Oct 2013", } @Article{Xu:2014:SMM, author = "Zhijun Xu and Yang Yang and Ziqiu Wang and Donald Mkhonto and Cheng Shang and Zhi-Pan Liu and Qiang Cui and Nita Sahai", title = "Small molecule-mediated control of hydroxyapatite growth: {Free} energy calculations benchmarked to density functional theory", journal = j-J-COMPUT-CHEM, volume = "35", number = "1", pages = "70--81", day = "5", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23474", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:22 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Oct 2013", } @Article{Canneaux:2014:SNU, author = "S{\'e}bastien Canneaux and Fr{\'e}d{\'e}ric Bohr and Eric Henon", title = "Software News and Updates: {KiSThelP}: a program to predict thermodynamic properties and rate constants from quantum chemistry results", journal = j-J-COMPUT-CHEM, volume = "35", number = "1", pages = "82--93", day = "5", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23470", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:22 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Nov 2013", } @Article{Anonymous:2014:CIVc, author = "Anonymous", title = "Cover Image, Volume 35, Issue 2", journal = j-J-COMPUT-CHEM, volume = "35", number = "2", pages = "i--ii", day = "15", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23511", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:26 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Dec 2013", } @Article{Anonymous:2014:CIVd, author = "Anonymous", title = "Cover Image, Volume 35, Issue 2", journal = j-J-COMPUT-CHEM, volume = "35", number = "2", pages = "iii--iv", day = "15", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23512", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:26 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Dec 2013", } @Article{Gotz:2014:EIQ, author = "Andreas W. G{\"o}tz and Matthew A. Clark and Ross C. Walker", title = "An extensible interface for {QM\slash MM} molecular dynamics simulations with {AMBER}", journal = j-J-COMPUT-CHEM, volume = "35", number = "2", pages = "95--108", day = "15", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23444", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:26 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Oct 2013", } @Article{Zhou:2014:PCR, author = "Panwang Zhou and Jianyong Liu and Keli Han and Guozhong He", title = "The photoisomerization of 11-cis-retinal protonated {Schiff} base in gas phase: Insight from spin-flip density functional theory", journal = j-J-COMPUT-CHEM, volume = "35", number = "2", pages = "109--120", day = "15", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23463", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:26 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Nov 2013", } @Article{Chen:2014:NSE, author = "Feiwu Chen and Zhihui Fan", title = "A new size extensive multireference perturbation theory", journal = j-J-COMPUT-CHEM, volume = "35", number = "2", pages = "121--129", day = "15", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23471", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:26 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Nov 2013", } @Article{Cailliez:2014:CFM, author = "Fabien Cailliez and Arnaud Bourasseau and Pascal Pernot", title = "Calibration of forcefields for molecular simulation: {Sequential} design of computer experiments for building cost-efficient kriging metamodels", journal = j-J-COMPUT-CHEM, volume = "35", number = "2", pages = "130--149", day = "15", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23475", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:26 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Oct 2013", } @Article{Ostermeir:2014:HRE, author = "Katja Ostermeir and Martin Zacharias", title = "{Hamiltonian} replica-exchange simulations with adaptive biasing of peptide backbone and side chain dihedral angles", journal = j-J-COMPUT-CHEM, volume = "35", number = "2", pages = "150--158", day = "15", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23476", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:26 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Oct 2013", } @Article{Jiang:2014:SCH, author = "Shuai Jiang and Yi-Rong Liu and Teng Huang and Hui Wen and Kang-Ming Xu and Wei-Xiong Zhao and Wei-Jun Zhang and Wei Huang", title = "Study of {Cl$^-$ (H$_2$O)$_n$} ($n$ = 1--4) using basin-hopping method coupled with density functional theory", journal = j-J-COMPUT-CHEM, volume = "35", number = "2", pages = "159--165", day = "15", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23477", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:26 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Oct 2013", } @Article{Maeda:2014:ETS, author = "Satoshi Maeda and Tetsuya Taketsugu and Keiji Morokuma", title = "Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method", journal = j-J-COMPUT-CHEM, volume = "35", number = "2", pages = "166--173", day = "15", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23481", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:26 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Nov 2013", } @Article{Li:2014:MSP, author = "Wenliang Li and Jingping Zhang", title = "Multiscale simulation of pollution gases adsorption in porous organic cage {CC3}", journal = j-J-COMPUT-CHEM, volume = "35", number = "2", pages = "174--180", day = "15", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23486", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:26 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Nov 2013", } @Article{Anonymous:2014:CIVe, author = "Anonymous", title = "Cover Image, Volume 35, Issue 3", journal = j-J-COMPUT-CHEM, volume = "35", number = "3", pages = "i--ii", day = "30", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23520", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:31 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Dec 2013", } @Article{Anonymous:2014:CIVf, author = "Anonymous", title = "Cover Image, Volume 35, Issue 3", journal = j-J-COMPUT-CHEM, volume = "35", number = "3", pages = "iii--iv", day = "30", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23521", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:31 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Dec 2013", } @Article{Welsh:2014:ADF, author = "Ivan Welsh and Matthias Lein", title = "Accurate density functional theory description of binding constants and {NMR} chemical shifts of weakly interacting complexes of {C$_{60}$} with corannulene-based molecular bowls", journal = j-J-COMPUT-CHEM, volume = "35", number = "3", pages = "181--191", day = "30", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23455", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:31 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Oct 2013", } @Article{Ortega-Carrasco:2014:APL, author = "Elisabeth Ortega-Carrasco and Agusti Lled{\'o}s and Jean-Didier Mar{\'e}chal", title = "Assessing protein--ligand docking for the binding of organometallic compounds to proteins", journal = j-J-COMPUT-CHEM, volume = "35", number = "3", pages = "192--198", day = "30", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23472", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:31 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Oct 2013", } @Article{Baranowska-Laczkowska:2014:BSE, author = "Angelika Baranowska-{\L}{\k{a}}czkowska and Berta Fern{\'a}ndez", title = "Basis sets for the evaluation of {van der Waals} complex interaction energies: {Ne--N$_2$} intermolecular potential and microwave spectrum", journal = j-J-COMPUT-CHEM, volume = "35", number = "3", pages = "199--203", day = "30", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23483", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:31 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Oct 2013", } @Article{Fertitta:2014:AMA, author = "Edoardo Fertitta and Elena Voloshina and Beate Paulus", title = "Adsorption of multivalent alkylthiols on {Au(111)} surface: Insights from {DFT}", journal = j-J-COMPUT-CHEM, volume = "35", number = "3", pages = "204--213", day = "30", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23484", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:31 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Nov 2013", } @Article{Venkatraman:2014:QSP, author = "Vishwesh Venkatraman and Per-Olof {\AA}strand and Bj{\o}rn K{\aa}re Alsberg", title = "Quantitative structure--property relationship modeling of {Gr{\"a}tzel} solar cell dyes", journal = j-J-COMPUT-CHEM, volume = "35", number = "3", pages = "214--226", day = "30", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23485", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:31 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Nov 2013", } @Article{Reif:2014:NCC, author = "Maria M. Reif and Chris Oostenbrink", title = "Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation", journal = j-J-COMPUT-CHEM, volume = "35", number = "3", pages = "227--243", day = "30", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23490", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:31 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Nov 2013", } @Article{Shirazi:2014:AKM, author = "Mahdi Shirazi and Simon D. Elliott", title = "Atomistic kinetic {Monte Carlo} study of atomic layer deposition derived from density functional theory", journal = j-J-COMPUT-CHEM, volume = "35", number = "3", pages = "244--259", day = "30", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23491", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:31 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Nov 2013", } @Article{Lundborg:2014:SNU, author = "Magnus Lundborg and Rossen Apostolov and Daniel Sp{\aa}ngberg and Anders G{\"a}rden{\"a}s and David van der Spoel and Erik Lindahl", title = "Software News and Updates: An efficient and extensible format, library, and {API} for binary trajectory data from molecular simulations", journal = j-J-COMPUT-CHEM, volume = "35", number = "3", pages = "260--269", day = "30", month = jan, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23495", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:31 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Nov 2013", } @Article{Anonymous:2014:CIVg, author = "Anonymous", title = "Cover Image, Volume 35, Issue 4", journal = j-J-COMPUT-CHEM, volume = "35", number = "4", pages = "i--ii", day = "5", month = feb, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23527", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:35 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jan 2014", } @Article{Anonymous:2014:CIVh, author = "Anonymous", title = "Cover Image, Volume 35, Issue 4", journal = j-J-COMPUT-CHEM, volume = "35", number = "4", pages = "iii--iv", day = "5", month = feb, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23528", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:35 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jan 2014", } @Article{Udagawa:2014:WND, author = "Taro Udagawa and Masanori Tachikawa", title = "Why is {N\dottedbond{}Be} distance of {NH$_3$H$^+$\dottedbond{}DBeH} shorter than that of {NH$_3$D$^+$\dottedbond{}HBeH}? {Paradoxical} geometrical isotope effects for partially isotope-substituted dihydrogen-bonded isotopomers", journal = j-J-COMPUT-CHEM, volume = "35", number = "4", pages = "271--274", day = "5", month = feb, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23505", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:35 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Dec 2013", } @Article{Heinen:2014:HAE, author = "Marco Heinen and Elshad Allahyarov and Hartmut L{\"o}wen", title = "Highly asymmetric electrolytes in the primitive model: Hypernetted chain solution in arbitrary spatial dimensions", journal = j-J-COMPUT-CHEM, volume = "35", number = "4", pages = "275--289", day = "5", month = feb, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23446", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:35 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Oct 2013", } @Article{Beruski:2014:ACD, author = "Ot{\'a}vio Beruski and Luciano N. Vidal", title = "Algorithms for computer detection of symmetry elements in molecular systems", journal = j-J-COMPUT-CHEM, volume = "35", number = "4", pages = "290--299", day = "5", month = feb, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23493", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:35 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Nov 2013", } @Article{Li:2014:MUS, author = "Pai-Chi Li and Naoyuki Miyashita and Wonpil Im and Satoshi Ishido and Yuji Sugita", title = "Multidimensional umbrella sampling and replica-exchange molecular dynamics simulations for structure prediction of transmembrane helix dimers", journal = j-J-COMPUT-CHEM, volume = "35", number = "4", pages = "300--308", day = "5", month = feb, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23494", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:35 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Nov 2013", } @Article{Vila:2014:ACS, author = "Jorge A. Vila and Yelena A. Arnautova and Osvaldo A. Martin and Harold A. Scheraga", title = "Are accurate computations of the {$^{13}$C'} shielding feasible at the {DFT} level of theory?", journal = j-J-COMPUT-CHEM, volume = "35", number = "4", pages = "309--312", day = "5", month = feb, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23499", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:35 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Dec 2013", } @Article{Glushkov:2014:MSF, author = "Vitaly N. Glushkov and Xavier Assfeld", title = "Multireference space without first solving the configuration interaction problem", journal = j-J-COMPUT-CHEM, volume = "35", number = "4", pages = "313--323", day = "5", month = feb, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23502", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:35 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Dec 2013", } @Article{Suarez:2014:CSD, author = "Dimas Su{\'a}rez and Natalia D{\'\i}az and Ram{\'o}n L{\'o}pez", title = "A combined semiempirical and {DFT} computational protocol for studying bioorganometallic complexes: Application to molybdocene--cysteine complexes", journal = j-J-COMPUT-CHEM, volume = "35", number = "4", pages = "324--334", day = "5", month = feb, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23503", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:35 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Dec 2013", } @Article{Liang:2014:LHA, author = "Shide Liang and Chi Zhang and Yaoqi Zhou", title = "{LEAP}: {Highly} accurate prediction of protein loop conformations by integrating coarse-grained sampling and optimized energy scores with all-atom refinement of backbone and side chains", journal = j-J-COMPUT-CHEM, volume = "35", number = "4", pages = "335--341", day = "5", month = feb, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23509", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:35 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Dec 2013", } @Article{Anonymous:2014:CIVi, author = "Anonymous", title = "Cover Image, Volume 35, Issue 5", journal = j-J-COMPUT-CHEM, volume = "35", number = "5", pages = "i--ii", day = "15", month = feb, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23529", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:40 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jan 2014", } @Article{Anonymous:2014:CIVj, author = "Anonymous", title = "Cover Image, Volume 35, Issue 5", journal = j-J-COMPUT-CHEM, volume = "35", number = "5", pages = "iii--iv", day = "15", month = feb, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23530", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:40 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jan 2014", } @Article{Anonymous:2014:CIVk, author = "Anonymous", title = "Cover Image, Volume 35, Issue 5", journal = j-J-COMPUT-CHEM, volume = "35", number = "5", pages = "v--vi", day = "15", month = feb, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23531", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:40 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jan 2014", } @Article{Yuan:2014:MEP, author = "Yongna Yuan and Matthew J. L. Mills and Paul L. A. Popelier", title = "Multipolar electrostatics for proteins: {Atom--atom} electrostatic energies in crambin", journal = j-J-COMPUT-CHEM, volume = "35", number = "5", pages = "343--359", day = "15", month = feb, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23469", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:40 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Oct 2013", } @Article{Mirijanian:2014:DUA, author = "Dina T. Mirijanian and Ranjan V. Mannige and Ronald N. Zuckermann and Stephen Whitelam", title = "Development and use of an atomistic {CHARMM}-based forcefield for peptoid simulation", journal = j-J-COMPUT-CHEM, volume = "35", number = "5", pages = "360--370", day = "15", month = feb, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23478", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:40 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Nov 2013", } @Article{Fernandez:2014:OER, author = "Israel Fern{\'a}ndez and F. Matthias Bickelhaupt", title = "Origin of the ``endo rule'' in {Diels--Alder} reactions", journal = j-J-COMPUT-CHEM, volume = "35", number = "5", pages = "371--376", day = "15", month = feb, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23500", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:40 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Nov 2013", } @Article{Huggins:2014:CDM, author = "David J. Huggins", title = "Comparing distance metrics for rotation using the $k$-nearest neighbors algorithm for entropy estimation", journal = j-J-COMPUT-CHEM, volume = "35", number = "5", pages = "377--385", day = "15", month = feb, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23504", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:40 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Dec 2013", } @Article{Forni:2014:HBB, author = "Alessandra Forni and Stefano Pieraccini and Stefano Rendine and Maurizio Sironi", title = "Halogen bonds with benzene: an assessment of {DFT} functionals", journal = j-J-COMPUT-CHEM, volume = "35", number = "5", pages = "386--394", day = "15", month = feb, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23507", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:40 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 2013", } @Article{Bandura:2014:TZS, author = "Andrei V. Bandura and Robert A. Evarestov", title = "{TiS$_2$} and {ZrS$_2$} single- and double-wall nanotubes: First-principles study", journal = j-J-COMPUT-CHEM, volume = "35", number = "5", pages = "395--405", day = "15", month = feb, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23508", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:40 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Dec 2013", } @Article{Hynninen:2014:SNU, author = "Antti-Pekka Hynninen and Michael F. Crowley", title = "Software News and Updates: New faster {CHARMM} molecular dynamics engine", journal = j-J-COMPUT-CHEM, volume = "35", number = "5", pages = "406--413", day = "15", month = feb, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23501", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Jan 28 05:59:40 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Dec 2013", } @Article{Anonymous:2014:CIVl, author = "Anonymous", title = "Cover Image, Volume 35, Issue 6", journal = j-J-COMPUT-CHEM, volume = "35", number = "6", pages = "i--ii", day = "5", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23540", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:19 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Feb 2014", } @Article{Anonymous:2014:CIVm, author = "Anonymous", title = "Cover Image, Volume 35, Issue 6", journal = j-J-COMPUT-CHEM, volume = "35", number = "6", pages = "iii--iv", day = "5", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23541", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:19 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Feb 2014", } @Article{Anonymous:2014:CIVn, author = "Anonymous", title = "Cover Image, Volume 35, Issue 6", journal = j-J-COMPUT-CHEM, volume = "35", number = "6", pages = "v--vi", day = "5", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23532", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:19 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Feb 2014", } @Article{Li:2014:PDD, author = "Shu-Shi Li and Cui-Ying Huang and Jiao-Jiao Hao and Chang-Sheng Wang", title = "A polarizable dipole--dipole interaction model for evaluation of the interaction energies for {NH\dottedbond{}OC} and {CH\dottedbond{}OC} hydrogen-bonded complexes", journal = j-J-COMPUT-CHEM, volume = "35", number = "6", pages = "415--426", day = "5", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23473", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:19 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Oct 2013", } @Article{Garcia-Risueno:2014:SPP, author = "Pablo Garc{\'\i}a-Risue{\~n}o and Joseba Alberdi-Rodriguez and Micael J. T. Oliveira and Xavier Andrade and Michael Pippig and Javier Muguerza and Agustin Arruabarrena and Angel Rubio", title = "A survey of the parallel performance and accuracy of {Poisson} solvers for electronic structure calculations", journal = j-J-COMPUT-CHEM, volume = "35", number = "6", pages = "427--444", day = "5", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23487", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:19 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Nov 2013", } @Article{Chen:2014:MRQ, author = "Jie Chen and Yulong Xu and Dunyou Wang", title = "A multilayered representation, quantum mechanical and molecular mechanics study of the {CH$_3$F $+$ OH$^-$} reaction in water", journal = j-J-COMPUT-CHEM, volume = "35", number = "6", pages = "445--450", day = "5", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23498", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:19 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Nov 2013", } @Article{Brovarets:2014:DTL, author = "Ol'ha O. Brovarets' and Roman O. Zhurakivsky and Dmytro M. Hovorun", title = "Is the {DPT} tautomerization of the long {A$\cdot$G Watson--Crick DNA} base mispair a source of the adenine and guanine mutagenic tautomers? {A QM} and {QTAIM} response to the biologically important question", journal = j-J-COMPUT-CHEM, volume = "35", number = "6", pages = "451--466", day = "5", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23515", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:19 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Dec 2013", } @Article{Shen:2014:PTA, author = "Tonghao Shen and Neil Qiang Su and Anan Wu and Xin Xu", title = "Perturbative treatment of anharmonic vibrational effects on bond distances: an extended {Langevin} dynamics method", journal = j-J-COMPUT-CHEM, volume = "35", number = "6", pages = "467--478", day = "5", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23516", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:19 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Dec 2013", } @Article{VanDornshuld:2014:CPE, author = "Eric {Van Dornshuld} and Gregory S. Tschumper", title = "Characterization of the potential energy surfaces of two small but challenging noncovalent dimers: {(P$_2$)$_2$} and {(PCCP)$_2$}", journal = j-J-COMPUT-CHEM, volume = "35", number = "6", pages = "479--487", day = "5", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23522", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:19 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jan 2014", } @Article{Sanchez:2014:QMS, author = "Leslie S{\'a}nchez and Gonzalo A. Ja{\~n}a and Eduardo J. Delgado", title = "A {QM\slash MM} study on the reaction pathway leading to $2$-{Aceto}-$2$-hydroxybutyrate in the catalytic cycle of {AHAS}", journal = j-J-COMPUT-CHEM, volume = "35", number = "6", pages = "488--494", day = "5", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23523", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:19 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jan 2014", } @Article{Ozkanlar:2014:SNU, author = "Abdullah Ozkanlar and Aurora E. Clark", title = "Software News and Updates: {ChemNetworks}: a complex network analysis tool for chemical systems", journal = j-J-COMPUT-CHEM, volume = "35", number = "6", pages = "495--505", day = "5", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23506", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:19 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Dec 2013", } @Article{Anonymous:2014:CIVo, author = "Anonymous", title = "Cover Image, Volume 35, Issue 7", journal = j-J-COMPUT-CHEM, volume = "35", number = "7", pages = "i--ii", day = "15", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23552", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:21 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Feb 2014", } @Article{Anonymous:2014:CIVp, author = "Anonymous", title = "Cover Image, Volume 35, Issue 7", journal = j-J-COMPUT-CHEM, volume = "35", number = "7", pages = "iii--iv", day = "15", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23553", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:21 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Feb 2014", } @Article{Anonymous:2014:CIVq, author = "Anonymous", title = "Cover Image, Volume 35, Issue 7", journal = j-J-COMPUT-CHEM, volume = "35", number = "7", pages = "iv--v", day = "15", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23554", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:21 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Feb 2014", } @Article{Viegas:2014:CCR, author = "Lu{\'\i}s P. Viegas and Ant{\'o}nio J. C. Varandas", title = "Coupled-cluster reaction barriers of {HO$_2$ + H$_2$O + O$_3$}: an application of the coupled-cluster\slash {Kohn--Sham} density functional theory model chemistry", journal = j-J-COMPUT-CHEM, volume = "35", number = "7", pages = "507--517", day = "15", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23458", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:21 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Oct 2013", } @Article{Maciejewski:2014:DCD, author = "Mateusz Maciejewski and Paul N. Barlow and Nico Tjandra", title = "Decoding the components of dynamics in three-domain proteins", journal = j-J-COMPUT-CHEM, volume = "35", number = "7", pages = "518--525", day = "15", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23510", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:21 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Dec 2013", } @Article{Nivedha:2014:ILC, author = "Anita K. Nivedha and Spandana Makeneni and Bethany Lachele Foley and Matthew B. Tessier and Robert J. Woods", title = "Importance of ligand conformational energies in carbohydrate docking: Sorting the wheat from the chaff", journal = j-J-COMPUT-CHEM, volume = "35", number = "7", pages = "526--539", day = "15", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23517", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:21 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Dec 2013", } @Article{Harris:2014:ISB, author = "Travis V. Harris and Robert K. Szilagyi", title = "Iron--sulfur bond covalency from electronic structure calculations for classical iron--sulfur clusters", journal = j-J-COMPUT-CHEM, volume = "35", number = "7", pages = "540--552", day = "15", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23518", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:21 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jan 2014", } @Article{Krause:2014:CLS, author = "Katharina Krause and Thomas Bredow", title = "Conductor-like screening model for relaxed excited states: Implementation in the semiempirical method {MSINDO}", journal = j-J-COMPUT-CHEM, volume = "35", number = "7", pages = "553--564", day = "15", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23519", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:21 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jan 2014", } @Article{Baranov:2014:ELI, author = "Alexey I. Baranov", title = "Electron localizability indicators from spinor wavefunctions", journal = j-J-COMPUT-CHEM, volume = "35", number = "7", pages = "565--585", day = "15", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23524", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:21 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jan 2014", } @Article{Vikramaditya:2014:ESB, author = "Talapunur Vikramaditya and Kanakamma Sumithra", title = "Effect of substitutionally boron-doped single-walled semiconducting zigzag carbon nanotubes on ammonia adsorption", journal = j-J-COMPUT-CHEM, volume = "35", number = "7", pages = "586--594", day = "15", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23526", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:21 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jan 2014", } @Article{Anonymous:2014:CIVr, author = "Anonymous", title = "Cover Image, Volume 35, Issue 8", journal = j-J-COMPUT-CHEM, volume = "35", number = "8", pages = "i--ii", day = "30", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23566", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:23 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Feb 2014", } @Article{Anonymous:2014:CIVs, author = "Anonymous", title = "Cover Image, Volume 35, Issue 8", journal = j-J-COMPUT-CHEM, volume = "35", number = "8", pages = "iii--iv", day = "30", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23567", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:23 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Feb 2014", } @Article{Anonymous:2014:CIVt, author = "Anonymous", title = "Cover Image, Volume 35, Issue 8", journal = j-J-COMPUT-CHEM, volume = "35", number = "8", pages = "v--vi", day = "30", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23568", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:23 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Feb 2014", } @Article{Purushotham:2014:CCA, author = "Uppula Purushotham and G. Narahari Sastry", title = "A comprehensive conformational analysis of tryptophan, its ionic and dimeric forms", journal = j-J-COMPUT-CHEM, volume = "35", number = "8", pages = "595--610", day = "30", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23482", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:23 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Nov 2013", } @Article{Rossi:2014:CIS, author = "Elda Rossi and Stefano Evangelisti and Antonio Lagan{\`a} and Antonio Monari and Sergio Rampino and Marco Verdicchio and Kim K. Baldridge and Gian Luigi Bendazzoli and Stefano Borini and Renzo Cimiraglia and Celestino Angeli and Peter Kallay and Hans P. L{\"u}thi and Kenneth Ruud and Jos{\'e} Sanchez-Marin and Anthony Scemama and Peter G. Szalay and Attila Tajti", title = "Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The {Q5\slash D5Cost} data model", journal = j-J-COMPUT-CHEM, volume = "35", number = "8", pages = "611--621", day = "30", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23492", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:23 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Nov 2013", } @Article{Ringholm:2014:GRO, author = "Magnus Ringholm and Dan Jonsson and Kenneth Ruud", title = "A general, recursive, and open-ended response code", journal = j-J-COMPUT-CHEM, volume = "35", number = "8", pages = "622--633", day = "30", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23533", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:23 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Feb 2014", } @Article{Anacker:2014:NAB, author = "Tony Anacker and Joachim Friedrich", title = "New accurate benchmark energies for large water clusters: {DFT} is better than expected", journal = j-J-COMPUT-CHEM, volume = "35", number = "8", pages = "634--643", day = "30", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23539", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:23 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jan 2014", } @Article{Maurice:2014:STF, author = "Kevin J. Maurice", title = "{SSThread}: Template-free protein structure prediction by threading pairs of contacting secondary structures followed by assembly of overlapping pairs", journal = j-J-COMPUT-CHEM, volume = "35", number = "8", pages = "644--656", day = "30", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23543", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:23 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2014", } @Article{Wolf:2014:SNU, author = "Maarten G. Wolf and Gerrit Groenhof", title = "Software News and Updates: Explicit proton transfer in classical molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "35", number = "8", pages = "657--671", day = "30", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23536", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:23 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Feb 2014", } @Article{Olechnovic:2014:SNU, author = "Kliment Olechnovi{\v{c}} and {\v{C}}eslovas Venclovas", title = "Software News and Updates: {Voronota}: a fast and reliable tool for computing the vertices of the {Voronoi} diagram of atomic balls", journal = j-J-COMPUT-CHEM, volume = "35", number = "8", pages = "672--681", day = "30", month = mar, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23538", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:23 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2014", } @Article{Anonymous:2014:CIVu, author = "Anonymous", title = "Cover Image, Volume 35, Issue 9", journal = j-J-COMPUT-CHEM, volume = "35", number = "9", pages = "i--ii", day = "5", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23571", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:24 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2014", } @Article{Anonymous:2014:CIVv, author = "Anonymous", title = "Cover Image, Volume 35, Issue 9", journal = j-J-COMPUT-CHEM, volume = "35", number = "9", pages = "iii--iv", day = "5", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23572", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:24 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2014", } @Article{Anonymous:2014:CIVw, author = "Anonymous", title = "Cover Image, Volume 35, Issue 9", journal = j-J-COMPUT-CHEM, volume = "35", number = "9", pages = "v--vi", day = "5", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23573", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:24 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2014", } @Article{Bandaru:2014:IES, author = "Sateesh Bandaru and Niall J. English and J. M. D. MacElroy", title = "Implicit and explicit solvent models for modeling a bifunctional arene ruthenium hydrogen-storage catalyst: a classical and ab initio molecular simulation study", journal = j-J-COMPUT-CHEM, volume = "35", number = "9", pages = "683--691", day = "5", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23514", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:24 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jan 2014", } @Article{Martin:2014:CAN, author = "Hugh S. C. Martin and Shantenu Jha and Peter V. Coveney", title = "Comparative analysis of nucleotide translocation through protein nanopores using steered molecular dynamics and an adaptive biasing force", journal = j-J-COMPUT-CHEM, volume = "35", number = "9", pages = "692--702", day = "5", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23525", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:24 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jan 2014", } @Article{Liu:2014:RDM, author = "Kun Liu and Yu-Xue Li and Jia-Ling Su and Bin Wang", title = "The reliability of {DFT} methods to predict electronic structures and minimum energy crossing point for {[Fe$^{IV}$O](OH)$_2$} models: a comparison study with {MCQDPT} method", journal = j-J-COMPUT-CHEM, volume = "35", number = "9", pages = "703--710", day = "5", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23535", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:24 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Feb 2014", } @Article{DeBiase:2014:MSD, author = "Pablo M. {De Biase} and Suren Markosyan and Sergei Noskov", title = "Microsecond simulations of {DNA} and ion transport in nanopores with novel ion--ion and ion--nucleotides effective potentials", journal = j-J-COMPUT-CHEM, volume = "35", number = "9", pages = "711--721", day = "5", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23544", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:24 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2014", } @Article{Kurnosov:2014:EIP, author = "Alexander Kurnosov and Mario Cacciatore and Antonio Lagan{\`a} and Fernando Pirani and Massimiliano Bartolomei and Ernesto Garcia", title = "The effect of the intermolecular potential formulation on the state-selected energy exchange rate coefficients in {N$_2$--N$_2$} collisions", journal = j-J-COMPUT-CHEM, volume = "35", number = "9", pages = "722--736", day = "5", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23545", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:24 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Feb 2014", } @Article{Jia:2014:AAP, author = "Xiangyu Jia and Juan Zeng and John Z. H. Zhang and Ye Mei", title = "Accessing the applicability of polarized protein-specific charge in linear interaction energy analysis", journal = j-J-COMPUT-CHEM, volume = "35", number = "9", pages = "737--747", day = "5", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23547", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:24 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Feb 2014", } @Article{Dryzun:2014:CSM, author = "Chaim Dryzun", title = "Continuous symmetry measures for complex symmetry group", journal = j-J-COMPUT-CHEM, volume = "35", number = "9", pages = "748--755", day = "5", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23548", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:24 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Feb 2014", } @Article{Allen:2014:SNU, author = "Bruce M. Allen and Paul K. Predecki and Maciej Kumosa", title = "Software News and Updates: Integrating open-source software applications to build molecular dynamics systems", journal = j-J-COMPUT-CHEM, volume = "35", number = "9", pages = "756--764", day = "5", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23537", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Feb 28 19:03:24 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/gnu.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Feb 2014", } @Article{Anonymous:2014:CIVx, author = "Anonymous", title = "Cover Image, Volume 35, Issue 10", journal = j-J-COMPUT-CHEM, volume = "35", number = "10", pages = "i--ii", day = "15", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23581", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:00 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Mar 2014", } @Article{Anonymous:2014:CIVy, author = "Anonymous", title = "Cover Image, Volume 35, Issue 10", journal = j-J-COMPUT-CHEM, volume = "35", number = "10", pages = "iii--iv", day = "15", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23582", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:00 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Mar 2014", } @Article{Anonymous:2014:CIVz, author = "Anonymous", title = "Cover Image, Volume 35, Issue 10", journal = j-J-COMPUT-CHEM, volume = "35", number = "10", pages = "v--vi", day = "15", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23583", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:00 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Mar 2014", } @Article{Hildebrandt:2014:ECR, author = "Anna K. Hildebrandt and Matthias Dietzen and Thomas Lengauer and Hans-Peter Lenhof and Ernst Althaus and Andreas Hildebrandt", title = "Efficient computation of root mean square deviations under rigid transformations", journal = j-J-COMPUT-CHEM, volume = "35", number = "10", pages = "765--771", day = "15", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23513", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:00 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Dec 2013", } @Article{Dutra:2014:LLL, author = "Jos{\'e} Diogo L. Dutra and Thiago D. Bispo and Ricardo O. Freire", title = "{LUMPAC} lanthanide luminescence software: Efficient and user friendly", journal = j-J-COMPUT-CHEM, volume = "35", number = "10", pages = "772--775", day = "15", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23542", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:00 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Feb 2014", } @Article{Zahariev:2014:FAM, author = "Tsvetan K. Zahariev and Radomir I. Slavchov and Alia V. Tadjer and Anela N. Ivanova", title = "Fully atomistic molecular-mechanical model of liquid alkane oils: Computational validation", journal = j-J-COMPUT-CHEM, volume = "35", number = "10", pages = "776--788", day = "15", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23546", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:00 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2014", } @Article{Szklarczyk:2014:PEF, author = "Oliwia M. Szklarczyk and Stephan J. Bachmann and Wilfred F. van Gunsteren", title = "A polarizable empirical force field for molecular dynamics simulation of liquid hydrocarbons", journal = j-J-COMPUT-CHEM, volume = "35", number = "10", pages = "789--801", day = "15", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23551", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:00 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2014", } @Article{Bendazzoli:2014:TPS, author = "Gian Luigi Bendazzoli and Muammar {El Khatib} and Stefano Evangelisti and Thierry Leininger", title = "The total {Position Spread} in mixed-valence compounds: a study on the {H4+} model system", journal = j-J-COMPUT-CHEM, volume = "35", number = "10", pages = "802--808", day = "15", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23557", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:00 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Feb 2014", } @Article{Chiu:2014:PAE, author = "Cheng-chau Chiu and Georgi N. Vayssilov and Alexander Genest and Armando Borgna and Notker R{\"o}sch", title = "Predicting adsorption enthalpies on silicalite and {HZSM-5}: a benchmark study on {DFT} strategies addressing dispersion interactions", journal = j-J-COMPUT-CHEM, volume = "35", number = "10", pages = "809--819", day = "15", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23558", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:00 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Feb 2014", } @Article{Sanchez-Flores:2014:PAE, author = "Eric Iv{\'a}n S{\'a}nchez-Flores and Rodrigo Ch{\'a}vez-Calvillo and Todd A. Keith and Gabriel Cuevas and Tom{\'a}s Rocha-Rinza and Fernando Cort{\'e}s-Guzm{\'a}n", title = "Properties of atoms in electronically excited molecules within the formalism of {TDDFT}", journal = j-J-COMPUT-CHEM, volume = "35", number = "10", pages = "820--828", day = "15", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23559", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:00 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See erratum \cite{Sanchez-Flores:2015:EPA}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Feb 2014", } @Article{Anonymous:2014:CIVba, author = "Anonymous", title = "Cover Image, Volume 35, Issue 11", journal = j-J-COMPUT-CHEM, volume = "35", number = "11", pages = "i--ii", day = "30", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23596", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:02 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2014", } @Article{Anonymous:2014:CIVbb, author = "Anonymous", title = "Cover Image, Volume 35, Issue 11", journal = j-J-COMPUT-CHEM, volume = "35", number = "11", pages = "iii--iv", day = "30", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23597", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:02 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2014", } @Article{Anonymous:2014:CIVbc, author = "Anonymous", title = "Cover Image, Volume 35, Issue 11", journal = j-J-COMPUT-CHEM, volume = "35", number = "11", pages = "v--vi", day = "30", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23598", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:02 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2014", } @Article{Karamanis:2014:SNO, author = "Panaghiotis Karamanis and Nicol{\'a}s Otero and Claude Pouchan and Juan Jos{\'e} Torres and William Tiznado and Aggelos Avramopoulos and Manthos G. Papadopoulos", title = "Significant nonlinear-optical switching capacity in atomic clusters built from silicon and lithium: a combined ab initio and density functional study", journal = j-J-COMPUT-CHEM, volume = "35", number = "11", pages = "829--838", day = "30", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23549", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:02 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2014", } @Article{Peintinger:2014:CCM, author = "Michael F. Peintinger and Thomas Bredow", title = "The cyclic cluster model at {Hartree--Fock} level", journal = j-J-COMPUT-CHEM, volume = "35", number = "11", pages = "839--846", day = "30", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23550", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:02 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Feb 2014", } @Article{Kawamura:2014:QCA, author = "Toshiaki Kawamura and Minori Abe and Masaichi Saito and Masahiko Hada", title = "Quantum-chemical analyses of aromaticity, {UV} spectra, and {NMR} chemical shifts in plumbacyclopentadienylidenes stabilized by {Lewis} bases", journal = j-J-COMPUT-CHEM, volume = "35", number = "11", pages = "847--853", day = "30", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23556", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:02 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Feb 2014", } @Article{Luchow:2014:MCB, author = "Arne L{\"u}chow", title = "Maxima of {|$ \Psi $ |2}: a connection between quantum mechanics and {Lewis} structures", journal = j-J-COMPUT-CHEM, volume = "35", number = "11", pages = "854--864", day = "30", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23561", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:02 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Feb 2014", } @Article{Takahashi:2014:DRF, author = "Kazuaki Z. Takahashi", title = "Design of a reaction field using a linear-combination-based isotropic periodic sum method", journal = j-J-COMPUT-CHEM, volume = "35", number = "11", pages = "865--875", day = "30", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23562", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:02 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2014", } @Article{Plazinska:2014:FMB, author = "Anita Plazinska and Wojciech Plazinski and Krzysztof Jozwiak", title = "Fast, metadynamics-based method for prediction of the stereochemistry-dependent relative free energies of ligand--receptor interactions", journal = j-J-COMPUT-CHEM, volume = "35", number = "11", pages = "876--882", day = "30", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23563", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:02 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Feb 2014", } @Article{Torres:2014:TSR, author = "Ana E. Torres and Guadalupe Castro and Ricardo Pablo-Pedro and Fernando Colmenares", title = "A two-step reaction scheme leading to singlet carbene species that can be detected under matrix conditions for the reaction of {Zr($^3$ F)} with either {CH$_3$F} or {CH$_3$CN}", journal = j-J-COMPUT-CHEM, volume = "35", number = "11", pages = "883--890", day = "30", month = apr, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23564", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:02 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Feb 2014", } @Article{Anonymous:2014:CIVbd, author = "Anonymous", title = "Cover Image, Volume 35, Issue 12", journal = j-J-COMPUT-CHEM, volume = "35", number = "12", pages = "i--ii", day = "5", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23600", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:04 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Apr 2014", } @Article{Anonymous:2014:CIVbe, author = "Anonymous", title = "Cover Image, Volume 35, Issue 12", journal = j-J-COMPUT-CHEM, volume = "35", number = "12", pages = "iii--iv", day = "5", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23601", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:04 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Apr 2014", } @Article{Anonymous:2014:CIVbf, author = "Anonymous", title = "Cover Image, Volume 35, Issue 12", journal = j-J-COMPUT-CHEM, volume = "35", number = "12", pages = "v--vi", day = "5", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23602", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:04 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Apr 2014", } @Article{Bandaru:2014:TDN, author = "Sateesh Bandaru and Niall J. English and Andrew D. Phillips and J. M. D. MacElroy", title = "Towards the design of novel boron- and nitrogen-substituted ammonia-borane and bifunctional arene ruthenium catalysts for hydrogen storage", journal = j-J-COMPUT-CHEM, volume = "35", number = "12", pages = "891--903", day = "5", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23534", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:04 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Feb 2014", } @Article{Zhang:2014:ECM, author = "Yi-Quan Zhang and Cheng-Lin Luo and Qiang Zhang", title = "Exchange coupling and magnetic anisotropy in a family of bipyrimidyl radical-bridged dilanthanide complexes: Density functional theory and ab initio calculations", journal = j-J-COMPUT-CHEM, volume = "35", number = "12", pages = "904--909", day = "5", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23565", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:04 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2014", } @Article{Remya:2014:CCG, author = "Karunakaran Remya and Cherumuttathu H. Suresh", title = "Cooperativity and cluster growth patterns in acetonitrile: a {DFT} study", journal = j-J-COMPUT-CHEM, volume = "35", number = "12", pages = "910--922", day = "5", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23575", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:04 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Mar 2014", } @Article{Li:2014:MIG, author = "Xinying Li", title = "Metalophilic interaction in gold halide: Quantum chemical study of {AuX (X = F--At)}", journal = j-J-COMPUT-CHEM, volume = "35", number = "12", pages = "923--931", day = "5", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23577", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:04 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See erratum \cite{Li:2014:EMI}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Mar 2014", } @Article{Grinter:2014:BSA, author = "Sam Z. Grinter and Xiaoqin Zou", title = "A {Bayesian} statistical approach of improving knowledge-based scoring functions for protein--ligand interactions", journal = j-J-COMPUT-CHEM, volume = "35", number = "12", pages = "932--943", day = "5", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23579", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:04 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Mar 2014", } @Article{Casanova:2014:HMT, author = "David Casanova", title = "How much tetraradical character is present in the {Si$_6$ Ge$_9$} cluster?", journal = j-J-COMPUT-CHEM, volume = "35", number = "12", pages = "944--949", day = "5", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23580", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:04 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Mar 2014", } @Article{Popov:2014:SNU, author = "Petr Popov and Sergei Grudinin", title = "Software News and Updates: Rapid determination of {RMSDs} corresponding to macromolecular rigid body motions", journal = j-J-COMPUT-CHEM, volume = "35", number = "12", pages = "950--956", day = "5", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23569", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:04 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Feb 2014", } @Article{Jeong:2014:SNU, author = "Jong Cheol Jeong and Sunhwan Jo and Emilia L. Wu and Yifei Qi and Viviana Monje-Galvan and Min Sun Yeom and Lev Gorenstein and Feng Chen and Jeffery B. Klauda and Wonpil Im", title = "Software News and Updates: {ST}-analyzer: a {Web}-based user interface for simulation trajectory analysis", journal = j-J-COMPUT-CHEM, volume = "35", number = "12", pages = "957--963", day = "5", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23584", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:04 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Mar 2014", } @Article{Anonymous:2014:CIVbg, author = "Anonymous", title = "Cover Image, Volume 35, Issue 13", journal = j-J-COMPUT-CHEM, volume = "35", number = "13", pages = "i--ii", day = "15", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23605", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:06 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Apr 2014", } @Article{Anonymous:2014:CIVbh, author = "Anonymous", title = "Cover Image, Volume 35, Issue 13", journal = j-J-COMPUT-CHEM, volume = "35", number = "13", pages = "iii--iv", day = "15", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23606", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:06 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Apr 2014", } @Article{Zhao:2014:IDB, author = "Dong-Xia Zhao and Zhong-Zhi Yang", title = "Investigation of the distinction between {van der Waals} interaction and chemical bonding based on the {PAEM-MO} diagram", journal = j-J-COMPUT-CHEM, volume = "35", number = "13", pages = "965--977", day = "15", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23570", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:06 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Feb 2014", } @Article{Ferro-Costas:2014:EEB, author = "David Ferro-Costas and Ignacio P{\'e}rez-Juste and Ricardo A. Mosquera", title = "Electronegativity estimator built on {QTAIM}-based domains of the bond electron density", journal = j-J-COMPUT-CHEM, volume = "35", number = "13", pages = "978--985", day = "15", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23574", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:06 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Mar 2014", } @Article{Mollenhauer:2014:BPT, author = "Doreen Mollenhauer and Nicola Gaston", title = "A balanced procedure for the treatment of cluster--ligand interactions on gold phosphine systems in catalysis", journal = j-J-COMPUT-CHEM, volume = "35", number = "13", pages = "986--997", day = "15", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23578", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:06 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Mar 2014", } @Article{Sun:2014:RCC, author = "Zhi Sun and Henry F. {Schaefer III} and Yaoming Xie and Yongdong Liu and Rugang Zhong", title = "The reactions of {Cr(CO)$_6$}, {Fe(CO)$_5$}, and {Ni(CO)$_4$} with {O$_2$} yield viable oxo-metal carbonyls", journal = j-J-COMPUT-CHEM, volume = "35", number = "13", pages = "998--1009", day = "15", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23585", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:06 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Mar 2014", } @Article{Chuev:2014:ESS, author = "Gennady N. Chuev and Ivan Vyalov and Nikolaj Georgi", title = "Extraction of site--site bridge functions and effective pair potentials from simulations of polar molecular liquids", journal = j-J-COMPUT-CHEM, volume = "35", number = "13", pages = "1010--1023", day = "15", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23586", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:06 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Mar 2014", } @Article{Boulougouris:2014:FEC, author = "Georgios C. Boulougouris", title = "Free energy calculations, enhanced by a {Gaussian} ansatz, for the ``chemical work'' distribution", journal = j-J-COMPUT-CHEM, volume = "35", number = "13", pages = "1024--1035", day = "15", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23590", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:06 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Mar 2014", } @Article{Gramatica:2014:SNU, author = "Paola Gramatica and Stefano Cassani and Nicola Chirico", title = "Software News and Updates: {QSARINS}-chem: {Insubria} datasets and new {QSAR\slash QSPR} models for environmental pollutants in {QSARINS}", journal = j-J-COMPUT-CHEM, volume = "35", number = "13", pages = "1036--1044", day = "15", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23576", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:06 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2014", } @Article{Anonymous:2014:CIVbi, author = "Anonymous", title = "Cover Image, Volume 35, Issue 14", journal = j-J-COMPUT-CHEM, volume = "35", number = "14", pages = "i--ii", day = "30", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23624", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:07 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Apr 2014", } @Article{Anonymous:2014:CII, author = "Anonymous", title = "Cover Image: Inside Cover, Volume 35, Issue 14", journal = j-J-COMPUT-CHEM, volume = "35", number = "14", pages = "iii--iv", day = "30", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23625", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:07 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Apr 2014", } @Article{Raupach:2014:QIB, author = "Marc Raupach and Stefanie Dehnen and Ralf Tonner", title = "Quantitative investigation of bonding characteristics in ternary {Zintl} anions: Charge and energy analysis of {[Sn$_2$ E$^{15}_2$ (ZnPh)]$^-$ (E$^{15}$ = Sb, Bi)} and {[Sn$_2$ Sb$_5$ (ZnPh)$_2$]$^{3-}$}", journal = j-J-COMPUT-CHEM, volume = "35", number = "14", pages = "1045--1057", day = "30", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23560", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:07 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Feb 2014", } @Article{Liu:2014:OAC, author = "Haining Liu and C. Heath Turner", title = "Oxygen adsorption characteristics on hybrid carbon and boron-nitride nanotubes", journal = j-J-COMPUT-CHEM, volume = "35", number = "14", pages = "1058--1063", day = "30", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23589", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:07 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Mar 2014", } @Article{Jung:2014:MCM, author = "Jaewoon Jung and Takaharu Mori and Yuji Sugita", title = "Midpoint cell method for hybrid {(MPI + OpenMP)} parallelization of molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "35", number = "14", pages = "1064--1072", day = "30", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23591", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:07 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Mar 2014", } @Article{Soydas:2014:AOO, author = "Emine Soyda{\c{s}} and U{\u{g}}ur Bozkaya", title = "Assessment of the orbital-optimized coupled-electron pair theory for thermochemistry and kinetics: Improving on {CCSD} and {CEPA(1)}", journal = j-J-COMPUT-CHEM, volume = "35", number = "14", pages = "1073--1081", day = "30", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23592", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:07 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Mar 2014", } @Article{Hsu:2014:NPS, author = "Po-Jen Hsu", title = "A new perspective of shape recognition to discover the phase transition of finite-size clusters", journal = j-J-COMPUT-CHEM, volume = "35", number = "14", pages = "1082--1092", day = "30", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23593", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:07 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Mar 2014", } @Article{Tsuneda:2014:RIB, author = "Takao Tsuneda and Raman K. Singh", title = "Reactivity index based on orbital energies", journal = j-J-COMPUT-CHEM, volume = "35", number = "14", pages = "1093--1100", day = "30", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23599", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:07 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Apr 2014", } @Article{Fu:2014:SNU, author = "Biao Fu and Aleksandr B. Sahakyan and Carlo Camilloni and Gian Gaetano Tartaglia and Emanuele Paci and Amedeo Caflisch and Michele Vendruscolo and Andrea Cavalli", title = "Software News and Updates: {ALMOST}: an all atom molecular simulation toolkit for protein structure determination", journal = j-J-COMPUT-CHEM, volume = "35", number = "14", pages = "1101--1105", day = "30", month = may, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23588", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:07 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Mar 2014", } @Article{Anonymous:2014:CIVbj, author = "Anonymous", title = "Cover Image, Volume 35, Issue 15", journal = j-J-COMPUT-CHEM, volume = "35", number = "15", pages = "i--ii", day = "5", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23626", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:09 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Apr 2014", } @Article{Anonymous:2014:CIVbk, author = "Anonymous", title = "Cover Image, Volume 35, Issue 15", journal = j-J-COMPUT-CHEM, volume = "35", number = "15", pages = "iii--iv", day = "5", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23627", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:09 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Apr 2014", } @Article{Zhu:2014:TPC, author = "Hui Zhu and Zheng-Wang Qu", title = "Toward product control in ring-opening oligomerization of {9H-9}-borafluorenes", journal = j-J-COMPUT-CHEM, volume = "35", number = "15", pages = "1107--1110", day = "5", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23555", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:09 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Feb 2014", } @Article{Xia:2014:IEP, author = "Fei Xia and Dudu Tong and Lifeng Yang and Dayong Wang and Steven C. H. Hoi and Patrice Koehl and Lanyuan Lu", title = "Identifying essential pairwise interactions in elastic network model using the alpha shape theory", journal = j-J-COMPUT-CHEM, volume = "35", number = "15", pages = "1111--1121", day = "5", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23587", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:09 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2014", } @Article{Yan:2014:GGA, author = "Xin Yan and Jiabo Li and Qiong Gu and Jun Xu", title = "{gWEGA}: {GPU}-accelerated {WEGA} for molecular superposition and shape comparison", journal = j-J-COMPUT-CHEM, volume = "35", number = "15", pages = "1122--1130", day = "5", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23603", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:09 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Apr 2014", } @Article{Laurent:2014:TUE, author = "Ad{\`e}le D. Laurent and Vitaly N. Glushkov and Thibaut Very and Xavier Assfeld", title = "Toward the understanding of the environmental effects on core ionizations", journal = j-J-COMPUT-CHEM, volume = "35", number = "15", pages = "1131--1139", day = "5", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23604", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:09 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Apr 2014", } @Article{Yamabe:2014:MCR, author = "Shinichi Yamabe and Guixiang Zeng and Wei Guan and Shigeyoshi Sakaki", title = "{S$_N$1--S$_N$2} and {S$_N$2--S$_N$3} mechanistic changes revealed by transition states of the hydrolyses of benzyl chlorides and benzenesulfonyl chlorides", journal = j-J-COMPUT-CHEM, volume = "35", number = "15", pages = "1140--1148", day = "5", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23607", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:09 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Apr 2014", } @Article{Carlsen:2014:UOE, author = "Martin Carlsen", title = "Using operators to expand the block matrices forming the {Hessian} of a molecular potential", journal = j-J-COMPUT-CHEM, volume = "35", number = "15", pages = "1149--1158", day = "5", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23609", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:09 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2014", } @Article{Ekesan:2014:TPE, author = "Solen Ekesan and Seyit Kale and Judith Herzfeld", title = "Transferable pseudoclassical electrons for aufbau of atomic ions", journal = j-J-COMPUT-CHEM, volume = "35", number = "15", pages = "1159--1164", day = "5", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23612", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:09 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Apr 2014", } @Article{Anonymous:2014:CIVbl, author = "Anonymous", title = "Cover Image, Volume 35, Issue 16", journal = j-J-COMPUT-CHEM, volume = "35", number = "16", pages = "i--ii", day = "15", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23634", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:11 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 May 2014", } @Article{Anonymous:2014:CIVbm, author = "Anonymous", title = "Cover Image, Volume 35, Issue 16", journal = j-J-COMPUT-CHEM, volume = "35", number = "16", pages = "iii--iv", day = "15", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23635", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:11 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 May 2014", } @Article{Matta:2014:MBB, author = "Ch{\'e}rif F. Matta", title = "Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential", journal = j-J-COMPUT-CHEM, volume = "35", number = "16", pages = "1165--1198", day = "15", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23608", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:11 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Apr 2014", } @Article{DiPasquale:2014:MTS, author = "Nicodemo {Di Pasquale} and Richard J. Gowers and Paola Carbone", title = "A multiple time step scheme for multiresolved models of macromolecules", journal = j-J-COMPUT-CHEM, volume = "35", number = "16", pages = "1199--1207", day = "15", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23594", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:11 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Mar 2014", } @Article{Mirzoev:2014:SIS, author = "Alexander Mirzoev and Alexander P. Lyubartsev", title = "Systematic implicit solvent coarse graining of dimyristoylphosphatidylcholine lipids", journal = j-J-COMPUT-CHEM, volume = "35", number = "16", pages = "1208--1218", day = "15", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23610", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:11 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Apr 2014", } @Article{Savelyev:2014:AAP, author = "Alexey Savelyev and Alexander D. {MacKerell Jr.}", title = "All-atom polarizable force field for {DNA} based on the classical {Drude} oscillator model", journal = j-J-COMPUT-CHEM, volume = "35", number = "16", pages = "1219--1239", day = "15", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23611", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:11 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Apr 2014", } @Article{Baba:2014:IFM, author = "Takeshi Baba and Ryuhei Harada and Masayoshi Nakano and Yasuteru Shigeta", title = "On the induced-fit mechanism of substrate-enzyme binding structures of nylon-oligomer hydrolase", journal = j-J-COMPUT-CHEM, volume = "35", number = "16", pages = "1240--1247", day = "15", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23614", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:11 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Apr 2014", } @Article{Smith:2014:SES, author = "Phillip V. Smith and Marian W. Radny and G. Ali Shah", title = "Surface electronic structure calculations using the {MBJLDA} potential: Application to {Si(111)2 $ \times $ 1}", journal = j-J-COMPUT-CHEM, volume = "35", number = "16", pages = "1248--1254", day = "15", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23615", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:11 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Apr 2014", } @Article{Hu:2014:SNU, author = "Bingjie Hu and Markus A. Lill", title = "Software News and Updates: {WATsite}: Hydration site prediction program with {PyMOL} interface", journal = j-J-COMPUT-CHEM, volume = "35", number = "16", pages = "1255--1260", day = "15", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23616", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:11 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Apr 2014", } @Article{Anonymous:2014:CIVbn, author = "Anonymous", title = "Cover Image, Volume 35, Issue 17", journal = j-J-COMPUT-CHEM, volume = "35", number = "17", pages = "i--ii", day = "30", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23647", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:13 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2014", } @Article{Anonymous:2014:CIVbo, author = "Anonymous", title = "Cover Image, Volume 35, Issue 17", journal = j-J-COMPUT-CHEM, volume = "35", number = "17", pages = "iii--iv", day = "30", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23648", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:13 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2014", } @Article{Mandado:2014:AER, author = "Marcos Mandado and Nicol{\'a}s Ramos-Berdullas", title = "Analyzing the electric response of molecular conductors using ``electron deformation'' orbitals and occupied-virtual electron transfer", journal = j-J-COMPUT-CHEM, volume = "35", number = "17", pages = "1261--1269", day = "30", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23595", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:13 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Mar 2014", } @Article{Glukhova:2014:MFB, author = "Olga E. Glukhova and Anna S. Kolesnikova and Michael M. Slepchenkov and Vladislav V. Shunaev", title = "Moving of fullerene between potential wells in the external icosahedral shell", journal = j-J-COMPUT-CHEM, volume = "35", number = "17", pages = "1270--1277", day = "30", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23620", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:13 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Apr 2014", } @Article{Wise:2014:NFF, author = "Olivia Wise and Orkid Coskuner", title = "New force field parameters for metalloproteins {I}: Divalent copper ion centers including three histidine residues and an oxygen-ligated amino acid residue", journal = j-J-COMPUT-CHEM, volume = "35", number = "17", pages = "1278--1289", day = "30", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23622", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:13 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Apr 2014", } @Article{Campo-Cacharron:2014:IAU, author = "Alba Campo-Cacharr{\'o}n and Enrique M. Cabaleiro-Lago and Jorge A. Carrazana-Garc{\'\i}a and Jes{\'u}s Rodr{\'\i}guez-Otero", title = "Interaction of aromatic units of amino acids with guanidinium cation: the interplay of $ \pi \cdots \pi $, {XH$ \cdots \pi $} and {M}$^+ \cdots \pi$ contacts", journal = j-J-COMPUT-CHEM, volume = "35", number = "17", pages = "1290--1301", day = "30", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23623", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:13 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Apr 2014", } @Article{Wong:2014:IPI, author = "Kin-Yiu Wong and Yuqing Xu and Darrin M. York", title = "Ab initio path-integral calculations of kinetic and equilibrium isotope effects on base-catalyzed {RNA} transphosphorylation models", journal = j-J-COMPUT-CHEM, volume = "35", number = "17", pages = "1302--1316", day = "30", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23628", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:13 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 May 2014", } @Article{Panshenskov:2014:SNU, author = "Mikhail Panshenskov and Ilia A. Solov'yov and Andrey V. Solov'yov", title = "Software News and Updates: Efficient {$3$D} kinetic {Monte Carlo} method for modeling of molecular structure and dynamics", journal = j-J-COMPUT-CHEM, volume = "35", number = "17", pages = "1317--1329", day = "30", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23613", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:13 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Apr 2014", } @Article{Mogo:2014:SNU, author = "C{\'e}sar Mogo and Jo{\~a}o Brand{\~a}o", title = "Software News and Updates: The {READY} program: Building a global potential energy surface and reactive dynamic simulations for the hydrogen combustion", journal = j-J-COMPUT-CHEM, volume = "35", number = "17", pages = "1330--1337", day = "30", month = jun, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23621", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:13 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Apr 2014", } @Article{Anonymous:2014:CIVbp, author = "Anonymous", title = "Cover Image, Volume 35, Issue 18", journal = j-J-COMPUT-CHEM, volume = "35", number = "18", pages = "i--ii", day = "5", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23659", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:14 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jun 2014", } @Article{Anonymous:2014:CIVbq, author = "Anonymous", title = "Cover Image, Volume 35, Issue 18", journal = j-J-COMPUT-CHEM, volume = "35", number = "18", pages = "iii--iv", day = "5", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23660", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:14 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jun 2014", } @Article{Romero:2014:PDU, author = "Ariadna Blanca Romero and Piotr M. Kowalski and George Beridze and Hartmut Schlenz and Dirk Bosbach", title = "Performance of {DFT+ U} method for prediction of structural and thermodynamic parameters of monazite-type ceramics", journal = j-J-COMPUT-CHEM, volume = "35", number = "18", pages = "1339--1346", day = "5", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23618", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:14 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Apr 2014", } @Article{Maruyama:2014:MPI, author = "Yutaka Maruyama and Norio Yoshida and Hiroto Tadano and Daisuke Takahashi and Mitsuhisa Sato and Fumio Hirata", title = "Massively parallel implementation of {$3$D-RISM} calculation with volumetric {$3$D-FFT}", journal = j-J-COMPUT-CHEM, volume = "35", number = "18", pages = "1347--1355", day = "5", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23619", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:14 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Apr 2014", } @Article{San-Fabian:2014:CAR, author = "Emilio San-Fabi{\'a}n and Federico Moscard{\'o}", title = "Cyclobutadiene automerization and rotation of ethylene: Energetics of the barriers by using spin-polarized wave functions", journal = j-J-COMPUT-CHEM, volume = "35", number = "18", pages = "1356--1363", day = "5", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23630", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:14 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 May 2014", } @Article{Chong:2014:SDA, author = "Song-Ho Chong and Sihyun Ham", title = "Site-directed analysis on protein hydrophobicity", journal = j-J-COMPUT-CHEM, volume = "35", number = "18", pages = "1364--1370", day = "5", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23631", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:14 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 May 2014", } @Article{Gaillard:2014:PDM, author = "Thomas Gaillard and Thomas Simonson", title = "Pairwise decomposition of an {MMGBSA} energy function for computational protein design", journal = j-J-COMPUT-CHEM, volume = "35", number = "18", pages = "1371--1387", day = "5", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23637", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:14 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2014", } @Article{Pierens:2014:NSF, author = "Gregory K. Pierens", title = "{$^1$H} and {$^{13}$C} {NMR} scaling factors for the calculation of chemical shifts in commonly used solvents using density functional theory", journal = j-J-COMPUT-CHEM, volume = "35", number = "18", pages = "1388--1394", day = "5", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23638", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:14 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2014", } @Article{Garcia-Jacas:2014:SNU, author = "C{\'e}sar R. Garc{\'\i}a-Jacas and Yovani Marrero-Ponce and Liesner Acevedo-Mart{\'\i}nez and Stephen J. Barigye and Jos{\'e} R. Vald{\'e}s-Martin{\'\i} and Ernesto Contreras-Torres", title = "Software News and Updates: {QuBiLS--MIDAS}: a parallel free-software for molecular descriptors computation based on multilinear algebraic maps", journal = j-J-COMPUT-CHEM, volume = "35", number = "18", pages = "1395--1409", day = "5", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23640", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:14 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jun 2014", } @Article{Anonymous:2014:CIVbr, author = "Anonymous", title = "Cover Image, Volume 35, Issue 19", journal = j-J-COMPUT-CHEM, volume = "35", number = "19", pages = "i--ii", day = "15", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23663", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:16 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jun 2014", } @Article{Anonymous:2014:CIVbs, author = "Anonymous", title = "Cover Image, Volume 35, Issue 19", journal = j-J-COMPUT-CHEM, volume = "35", number = "19", pages = "iii--iv", day = "15", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23664", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:16 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jun 2014", } @Article{Roston:2014:SRM, author = "Daniel Roston and Amnon Kohen and Dvir Doron and Dan T. Major", title = "Simulations of remote mutants of dihydrofolate reductase reveal the nature of a network of residues coupled to hydride transfer", journal = j-J-COMPUT-CHEM, volume = "35", number = "19", pages = "1411--1417", day = "15", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23629", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:16 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 May 2014", } @Article{Dias:2014:MEP, author = "Roberta P. Dias and Lin Li and Thereza A. Soares and Emil Alexov", title = "Modeling the electrostatic potential of asymmetric lipopolysaccharide membranes: The {MEMPOT} algorithm implemented in {DelPhi}", journal = j-J-COMPUT-CHEM, volume = "35", number = "19", pages = "1418--1429", day = "15", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23632", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:16 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 May 2014", } @Article{Chiang:2014:TBH, author = "Hsin-Lin Chiang and Chun-Jung Chen and Hisashi Okumura and Chin-Kun Hu", title = "Transformation between $ \alpha $-helix and $ \beta $-sheet structures of one and two polyglutamine peptides in explicit water molecules by replica-exchange molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "35", number = "19", pages = "1430--1437", day = "15", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23633", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:16 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2014", } @Article{Burger:2014:EPT, author = "Steven K. Burger and Paul W. Ayers and Jeremy Schofield", title = "Efficient parameterization of torsional terms for force fields", journal = j-J-COMPUT-CHEM, volume = "35", number = "19", pages = "1438--1445", day = "15", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23636", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:16 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2014", } @Article{Futera:2014:RMR, author = "Zden{\v{e}}k Futera and Jaroslav V. Burda", title = "Reaction mechanism of {Ru(II)} piano-stool complexes: Umbrella sampling {QM\slash MM MD} study", journal = j-J-COMPUT-CHEM, volume = "35", number = "19", pages = "1446--1456", day = "15", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23639", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:16 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2014", } @Article{Marx:2014:MMS, author = "Frans T. I. Marx and Johan H. L. Jordaan and Gerhard Lachmann and Hermanus C. M. Vosloo", title = "A {Molecular} modeling study of the changes of some steric properties of the precatalysts during the olefin metathesis reaction", journal = j-J-COMPUT-CHEM, volume = "35", number = "19", pages = "1457--1463", day = "15", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23641", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:16 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2014", } @Article{Marx:2014:CLH, author = "Frans T. I. Marx and Johan H. L. Jordaan and Gerhard Lachmann and Hermanus C. M. Vosloo", title = "A comparison of low and high activity precatalysts: Do the calculated energy barriers during the self-metathesis reaction of 1-{Octene} correlate with the precatalyst metathesis activity?", journal = j-J-COMPUT-CHEM, volume = "35", number = "19", pages = "1464--1471", day = "15", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23642", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:16 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 May 2014", } @Article{Anonymous:2014:CIVbt, author = "Anonymous", title = "Cover Image, Volume 35, Issue 20", journal = j-J-COMPUT-CHEM, volume = "35", number = "20", pages = "i--ii", day = "30", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23667", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:18 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jun 2014", } @Article{Anonymous:2014:CIVbu, author = "Anonymous", title = "Cover Image, Volume 35, Issue 20", journal = j-J-COMPUT-CHEM, volume = "35", number = "20", pages = "iii--iv", day = "30", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23668", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:18 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jun 2014", } @Article{Okoshi:2014:ASC, author = "Masaki Okoshi and Hiromi Nakai", title = "Acceleration of self-consistent field convergence in ab initio molecular dynamics simulation with multiconfigurational wave function", journal = j-J-COMPUT-CHEM, volume = "35", number = "20", pages = "1473--1480", day = "30", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23617", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:18 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Apr 2014", } @Article{Smeeton:2014:VEL, author = "Lewis C. Smeeton and Mark T. Oakley and Roy L. Johnston", title = "Visualizing energy landscapes with metric disconnectivity graphs", journal = j-J-COMPUT-CHEM, volume = "35", number = "20", pages = "1481--1490", day = "30", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23643", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:18 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2014", } @Article{Hu:2014:SCM, author = "Hao Hu and Lin Shen", title = "In silico concurrent multisite {pH} titration in proteins", journal = j-J-COMPUT-CHEM, volume = "35", number = "20", pages = "1491--1498", day = "30", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23645", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:18 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jun 2014", } @Article{Weinhold:2014:BTH, author = "Frank Weinhold and Paul von Ragu{\'e} Schleyer and William Chadwick McKee", title = "{Bay}-type {H$ \cdots $H} ``bonding'' in cis-$2$-butene and related species: {QTAIM} versus {NBO} description", journal = j-J-COMPUT-CHEM, volume = "35", number = "20", pages = "1499--1508", day = "30", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23654", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:18 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jun 2014", } @Article{Risthaus:2014:ING, author = "Tobias Risthaus and Marc Steinmetz and Stefan Grimme", title = "Implementation of nuclear gradients of range-separated hybrid density functionals and benchmarking on rotational constants for organic molecules", journal = j-J-COMPUT-CHEM, volume = "35", number = "20", pages = "1509--1516", day = "30", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23649", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:18 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2014", } @Article{Hayami:2014:EAC, author = "Masao Hayami and Junji Seino and Hiromi Nakai", title = "Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets", journal = j-J-COMPUT-CHEM, volume = "35", number = "20", pages = "1517--1527", day = "30", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23646", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:18 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Jun 2014", } @Article{Dien:2014:SNU, author = "Hung Dien and Charlotte M. Deane and Bernhard Knapp", title = "Software News and Updates: {Gro2mat}: a package to efficiently read {{\tt gromacs}} output in {MATLAB}", journal = j-J-COMPUT-CHEM, volume = "35", number = "20", pages = "1528--1531", day = "30", month = jul, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23650", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:18 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jun 2014", } @Article{Anonymous:2014:CIVbv, author = "Anonymous", title = "Cover Image, Volume 35, Issue 21", journal = j-J-COMPUT-CHEM, volume = "35", number = "21", pages = "i--ii", day = "5", month = aug, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23681", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:19 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jun 2014", } @Article{Anonymous:2014:CIVbw, author = "Anonymous", title = "Cover Image, Volume 35, Issue 21", journal = j-J-COMPUT-CHEM, volume = "35", number = "21", pages = "iii--iv", day = "5", month = aug, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23682", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:19 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jun 2014", } @Article{Campo-Cacharron:2014:IBI, author = "Alba Campo-Cacharr{\'o}n and Enrique M. Cabaleiro-Lago and Jes{\'u}s Rodr{\'\i}guez-Otero", title = "Interaction between ions and substituted buckybowls: a comprehensive computational study", journal = j-J-COMPUT-CHEM, volume = "35", number = "21", pages = "1533--1544", day = "5", month = aug, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23644", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:19 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 May 2014", } @Article{Mohammed:2014:DRP, author = "Ahmed A. K. Mohammed and Steven K. Burger and Paul W. Ayers", title = "Drug release by {pH}-responsive molecular tweezers: Atomistic details from molecular modeling", journal = j-J-COMPUT-CHEM, volume = "35", number = "21", pages = "1545--1551", day = "5", month = aug, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23652", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:19 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jun 2014", } @Article{Kessler:2014:MDH, author = "Ji{\v{r}}{\'\i} Kessler and Petr Bou{\v{r}}", title = "Molecular dynamics with helical periodic boundary conditions", journal = j-J-COMPUT-CHEM, volume = "35", number = "21", pages = "1552--1559", day = "5", month = aug, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23653", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:19 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jun 2014", } @Article{Liu:2014:MDA, author = "Po-Chun Liu and Wei-Ping Hu", title = "The {MC-DFT} approach including the {SCS-MP2} energies to the new minnesota-type functionals", journal = j-J-COMPUT-CHEM, volume = "35", number = "21", pages = "1560--1567", day = "5", month = aug, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23656", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:19 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2014", } @Article{Kaur:2014:MIN, author = "Gurpreet Kaur and Vikas", title = "On the mechanism of intramolecular nitrogen-atom hopping in the carbon chain of {C$_6$N} radical: a plausible 3c--4e crossover $ \pi $--long-bond", journal = j-J-COMPUT-CHEM, volume = "35", number = "21", pages = "1568--1576", day = "5", month = aug, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23657", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:19 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2014", } @Article{Devereux:2014:SFA, author = "Mike Devereux and Nohad Gresh and Jean-Philip Piquemal and Markus Meuwly", title = "A supervised fitting approach to force field parametrization with application to the {SIBFA} polarizable force field", journal = j-J-COMPUT-CHEM, volume = "35", number = "21", pages = "1577--1591", day = "5", month = aug, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23661", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:19 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jun 2014", } @Article{Sakuraba:2014:SNU, author = "Shun Sakuraba and Nobuyuki Matubayasi", title = "Software News and Updates: {Ermod}: Fast and versatile computation software for solvation free energy with approximate theory of solutions", journal = j-J-COMPUT-CHEM, volume = "35", number = "21", pages = "1592--1608", day = "5", month = aug, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23651", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:19 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jun 2014", } @Article{Anonymous:2014:CIVbx, author = "Anonymous", title = "Cover Image, Volume 35, Issue 22", journal = j-J-COMPUT-CHEM, volume = "35", number = "22", pages = "i--ii", day = "15", month = aug, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23691", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:21 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jul 2014", } @Article{Anonymous:2014:CIVby, author = "Anonymous", title = "Cover Image, Volume 35, Issue 22", journal = j-J-COMPUT-CHEM, volume = "35", number = "22", pages = "iii--iv", day = "15", month = aug, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23692", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:21 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jul 2014", } @Article{Farahani:2014:RTS, author = "Pooria Farahani and Daniel Roca-Sanju{\'a}n and Francesco Aquilante", title = "Review: a two-scale approach to electron correlation in multiconfigurational perturbation theory", journal = j-J-COMPUT-CHEM, volume = "35", number = "22", pages = "1609--1617", day = "15", month = aug, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23666", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:21 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jul 2014", } @Article{Dieterich:2014:GBS, author = "Johannes M. Dieterich and Bernd Hartke", title = "A graph-based short-cut to low-energy structures", journal = j-J-COMPUT-CHEM, volume = "35", number = "22", pages = "1618--1620", day = "15", month = aug, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23669", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:21 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jun 2014", } @Article{Hassan:2014:ITS, author = "Sergio A. Hassan", title = "Implicit treatment of solvent dispersion forces in protein simulations", journal = j-J-COMPUT-CHEM, volume = "35", number = "22", pages = "1621--1629", day = "15", month = aug, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23655", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:21 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jun 2014", } @Article{Pham:2014:DFT, author = "My-Phuong Pham and Buu Q. Pham and Lam K. Huynh and Ha Q. Pham and Maurice J. Marks and Thanh N. Truong", title = "Density functional theory study on mechanisms of epoxy-phenol curing reaction", journal = j-J-COMPUT-CHEM, volume = "35", number = "22", pages = "1630--1640", day = "15", month = aug, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23658", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:21 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jun 2014", } @Article{Ryzhikov:2014:ECB, author = "Maxim R. Ryzhikov and Vladimir A. Slepkov and Svetlana G. Kozlova and Svyatoslav P. Gabuda", title = "Evolution of chemical bonding and electron density rearrangements during {D$_{3h}$ D$_{3d}$} reaction in monolayered {TiS$_2$}: a {QTAIM} and {ELF} study", journal = j-J-COMPUT-CHEM, volume = "35", number = "22", pages = "1641--1645", day = "15", month = aug, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23662", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:21 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Jun 2014", } @Article{Zhang:2014:TSG, author = "Yunju Zhang and Jingyu Sun and Wanqiao Zhang and Yizhen Tang and Rongshun Wang", title = "Theoretical study on the gas phase reaction of propargyl alcohol with hydroxyl radical", journal = j-J-COMPUT-CHEM, volume = "35", number = "22", pages = "1646--1656", day = "15", month = aug, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23670", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:21 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jul 2014", } @Article{Zhao:2014:DSE, author = "Pei Zhao and Tao Yang and Yi-Jun Guo and Jing-Shuang Dang and Xiang Zhao and Shigeru Nagase", title = "Dimetallic sulfide endohedral metallofullerene {Sc$_2$S@C$_{76}$}: Density functional theory characterization", journal = j-J-COMPUT-CHEM, volume = "35", number = "22", pages = "1657--1663", day = "15", month = aug, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23671", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:21 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jun 2014", } @Article{Li:2014:EMI, author = "Xinying Li", title = "Erratum: Metalophilic interaction in gold halide: Quantum chemical study of {AuX (X = F--At)}", journal = j-J-COMPUT-CHEM, volume = "35", number = "22", pages = "1664--1664", day = "15", month = aug, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23665", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:21 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Li:2014:MIG}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Jul 2014", } @Article{Anonymous:2014:CIVbz, author = "Anonymous", title = "Cover Image, Volume 35, Issue 23", journal = j-J-COMPUT-CHEM, volume = "35", number = "23", pages = "i--ii", day = "5", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23695", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:23 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jul 2014", } @Article{Anonymous:2014:CIVca, author = "Anonymous", title = "Cover Image, Volume 35, Issue 23", journal = j-J-COMPUT-CHEM, volume = "35", number = "23", pages = "iii--iv", day = "5", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23696", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:23 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jul 2014", } @Article{Spivak:2014:ICM, author = "Mariano Spivak and Celestino Angeli and Carmen J. Calzado and Coen de Graaf", title = "Improving the calculation of magnetic coupling constants in {MRPT} methods", journal = j-J-COMPUT-CHEM, volume = "35", number = "23", pages = "1665--1671", day = "5", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23672", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:23 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Jul 2014", } @Article{Zinovjev:2014:ECR, author = "Kirill Zinovjev and I{\~n}aki Tu{\~n}{\'o}n", title = "Exploring chemical reactivity of complex systems with path-based coordinates: Role of the distance metric", journal = j-J-COMPUT-CHEM, volume = "35", number = "23", pages = "1672--1681", day = "5", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23673", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:23 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Jul 2014", } @Article{Zhang:2014:REG, author = "Weihong Zhang and Jianhan Chen", title = "Replica exchange with guided annealing for accelerated sampling of disordered protein conformations", journal = j-J-COMPUT-CHEM, volume = "35", number = "23", pages = "1682--1689", day = "5", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23675", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:23 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jul 2014", } @Article{Yang:2014:VSP, author = "Zhong-Zhi Yang and Jian-Jiang Wang and Dong-Xia Zhao", title = "Valence state parameters of all transition metal atoms in metalloproteins --- development of {ABEEM$ \sigma \pi $} fluctuating charge force field", journal = j-J-COMPUT-CHEM, volume = "35", number = "23", pages = "1690--1706", day = "5", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23676", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:23 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Jul 2014", } @Article{Jahangiri:2014:PDF, author = "Soran Jahangiri and Lemin Cai and Gilles H. Peslherbe", title = "Performance of density-functional tight-binding models in describing hydrogen-bonded anionic-water clusters", journal = j-J-COMPUT-CHEM, volume = "35", number = "23", pages = "1707--1715", day = "5", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23677", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:23 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jul 2014", } @Article{Hofener:2014:CCF, author = "Sebastian H{\"o}fener", title = "Coupled-cluster frozen-density embedding using resolution of the identity methods", journal = j-J-COMPUT-CHEM, volume = "35", number = "23", pages = "1716--1724", day = "5", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23679", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:23 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jul 2014", } @Article{Hrda:2014:SNU, author = "Marcela Hrd{\'a} and Tom{\'a}{\v{s}} Kulich and Michal Repisk{\'y} and Jozef Noga and Olga L. Malkina and Vladimir G. Malkin", title = "Software News and Updates: Implementation of the diagonalization-free algorithm in the self-consistent field procedure within the four-component relativistic scheme", journal = j-J-COMPUT-CHEM, volume = "35", number = "23", pages = "1725--1737", day = "5", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23674", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:23 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jul 2014", } @Article{Anonymous:2014:CIVcb, author = "Anonymous", title = "Cover Image, Volume 35, Issue 24", journal = j-J-COMPUT-CHEM, volume = "35", number = "24", pages = "i--ii", day = "15", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23709", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:24 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Aug 2014", } @Article{Anonymous:2014:CIVcc, author = "Anonymous", title = "Cover Image, Volume 35, Issue 24", journal = j-J-COMPUT-CHEM, volume = "35", number = "24", pages = "iii--iv", day = "15", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23710", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:24 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Aug 2014", } @Article{Jablonski:2014:RBS, author = "Miros{\l}aw Jab{\l}o{\'n}ski", title = "Red and blue shifted hydridic bonds", journal = j-J-COMPUT-CHEM, volume = "35", number = "24", pages = "1739--1747", day = "15", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23678", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:24 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jul 2014", } @Article{Kingsley:2014:ILI, author = "Laura J. Kingsley and Markus A. Lill", title = "Including ligand-induced protein flexibility into protein tunnel prediction", journal = j-J-COMPUT-CHEM, volume = "35", number = "24", pages = "1748--1756", day = "15", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23680", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:24 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jul 2014", } @Article{Law:2014:PFE, author = "Sean M. Law and Aaron T. Frank and Charles L. {Brooks III}", title = "{PCASSO}: a fast and efficient {C$\alpha$}-based method for accurately assigning protein secondary structure elements", journal = j-J-COMPUT-CHEM, volume = "35", number = "24", pages = "1757--1761", day = "15", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23683", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:24 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jul 2014", } @Article{Tsipis:2014:DAS, author = "Athanassios C. Tsipis", title = "{DFT} assessment of the spectroscopic constants and absorption spectra of neutral and charged diatomic species of group 11 and 14 elements", journal = j-J-COMPUT-CHEM, volume = "35", number = "24", pages = "1762--1777", day = "15", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23684", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:24 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jul 2014", } @Article{Pezeshki:2014:MDS, author = "Soroosh Pezeshki and Hai Lin", title = "Molecular dynamics simulations of ion solvation by flexible-boundary {QM\slash MM}: On-the-fly partial charge transfer between {QM} and {MM} subsystems", journal = j-J-COMPUT-CHEM, volume = "35", number = "24", pages = "1778--1788", day = "15", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23685", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:24 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jul 2014", } @Article{Lorenz:2014:BDG, author = "Marco Lorenz and Bartolomeo Civalleri and Lorenzo Maschio and Mauro Sgroi and Daniele Pullini", title = "Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale {DFT} calculations of water adsorption on graphene", journal = j-J-COMPUT-CHEM, volume = "35", number = "24", pages = "1789--1800", day = "15", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23686", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:24 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jul 2014", } @Article{Grebner:2014:SNU, author = "Christoph Grebner and Johannes Becker and Daniel Weber and Daniel Bellinger and Maxim Tafipolski and Charlotte Br{\"u}ckner and Bernd Engels", title = "Software News and Updates: {CAST}: a new program package for the accurate characterization of large and flexible molecular systems", journal = j-J-COMPUT-CHEM, volume = "35", number = "24", pages = "1801--1807", day = "15", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23687", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:24 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jul 2014", } @Article{Anonymous:2014:CIVcd, author = "Anonymous", title = "Cover Image, Volume 35, Issue 25", journal = j-J-COMPUT-CHEM, volume = "35", number = "25", pages = "i--ii", day = "30", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23722", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:26 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Aug 2014", } @Article{Anonymous:2014:CIVce, author = "Anonymous", title = "Cover Image, Volume 35, Issue 25", journal = j-J-COMPUT-CHEM, volume = "35", number = "25", pages = "iii--iv", day = "30", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23723", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:26 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Aug 2014", } @Article{Pedersen:2014:BSE, author = "Morten N. Pedersen and Erik D. Hedeg{\aa}rd and Jacob Kongsted", title = "Basis set error estimation for {DFT} calculations of electronic g-tensors for transition metal complexes", journal = j-J-COMPUT-CHEM, volume = "35", number = "25", pages = "1809--1814", day = "30", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23688", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:26 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Jul 2014", } @Article{Pelloni:2014:CCS, author = "Stefano Pelloni and Inmaculada Garc{\'\i}a Cuesta", title = "{CCSD--CTOCD} static dipole shielding polarizability for quantification of the chiral {NMR} effects in oxaziridine derivatives", journal = j-J-COMPUT-CHEM, volume = "35", number = "25", pages = "1815--1823", day = "30", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23689", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:26 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jul 2014", } @Article{Koes:2014:SBV, author = "David Ryan Koes and Carlos J. Camacho", title = "Shape-based virtual screening with volumetric aligned molecular shapes", journal = j-J-COMPUT-CHEM, volume = "35", number = "25", pages = "1824--1834", day = "30", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23690", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:26 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jul 2014", } @Article{Negami:2014:CGM, author = "Tatsuki Negami and Kentaro Shimizu and Tohru Terada", title = "Coarse-grained molecular dynamics simulations of protein--ligand binding", journal = j-J-COMPUT-CHEM, volume = "35", number = "25", pages = "1835--1845", day = "30", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23693", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:26 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Jul 2014", } @Article{Nieto:2014:BNM, author = "Carlos T. Nieto and David D{\'\i}ez and Narciso M. Garrido", title = "To be or not to be butterfly: New mechanistic insights in the {Aza--Michael} asymmetric addition of lithium {(R)-N-benzyl-N-($ \alpha $-methylbenzyl)amide}", journal = j-J-COMPUT-CHEM, volume = "35", number = "25", pages = "1846--1853", day = "30", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23694", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:26 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jul 2014", } @Article{Garay:2014:FAC, author = "Pablo G. Garay and Osvaldo A. Martin and Harold A. Scheraga and Jorge A. Vila", title = "Factors affecting the computation of the {$^{13}$C} shielding in disaccharides", journal = j-J-COMPUT-CHEM, volume = "35", number = "25", pages = "1854--1864", day = "30", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23697", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:26 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Jul 2014", } @Article{Zerbetto:2014:LSF, author = "Mirco Zerbetto and Andrea Piserchia and Diego Frezzato", title = "Looking for some free energy? {Call} {JEFREE} (\ldots)", journal = j-J-COMPUT-CHEM, volume = "35", number = "25", pages = "1865--1881", day = "30", month = sep, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23701", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Aug 27 06:34:26 MDT 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Aug 2014", } @Article{Anonymous:2014:CIVcf, author = "Anonymous", title = "Cover Image, Volume 35, Issue 26", journal = j-J-COMPUT-CHEM, volume = "35", number = "26", pages = "i--ii", day = "5", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23731", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:35 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Sep 2014", } @Article{Anonymous:2014:CIVcg, author = "Anonymous", title = "Cover Image, Volume 35, Issue 26", journal = j-J-COMPUT-CHEM, volume = "35", number = "26", pages = "iii--iv", day = "5", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23732", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:35 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Sep 2014", } @Article{Eskandari:2014:HHI, author = "Kiamars Eskandari and Christian {Van Alsenoy}", title = "Hydrogen--hydrogen interaction in planar biphenyl: a theoretical study based on the interacting quantum atoms and {Hirshfeld} atomic energy partitioning methods", journal = j-J-COMPUT-CHEM, volume = "35", number = "26", pages = "1883--1889", day = "5", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23698", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:35 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Jul 2014", } @Article{Le:2014:SIK, author = "Thong Nguyen-Minh Le and Bin Liu and Lam K. Huynh", title = "{SurfKin}: an ab initio kinetic code for modeling surface reactions", journal = j-J-COMPUT-CHEM, volume = "35", number = "26", pages = "1890--1899", day = "5", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23704", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:35 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Aug 2014", } @Article{Wenzel:2014:CCL, author = "Jan Wenzel and Michael Wormit and Andreas Dreuw", title = "Calculating core-level excitations and {X}-ray absorption spectra of medium-sized closed-shell molecules with the algebraic--diagrammatic construction scheme for the polarization propagator", journal = j-J-COMPUT-CHEM, volume = "35", number = "26", pages = "1900--1915", day = "5", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23703", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:35 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Aug 2014", } @Article{Rezapour:2014:MSU, author = "Mohammad Reza Rezapour and Arunkumar Chitteth Rajan and Kwang S. Kim", title = "Molecular sensing using armchair graphene nanoribbon", journal = j-J-COMPUT-CHEM, volume = "35", number = "26", pages = "1916--1920", day = "5", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23705", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:35 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Aug 2014", } @Article{Matanovic:2014:ADF, author = "Ivana Matanovi{\'c} and Plamen Atanassov and Boris Kiefer and Fernando H. Garzon and Neil J. Henson", title = "Applicability of density functional theory in reproducing accurate vibrational spectra of surface bound species", journal = j-J-COMPUT-CHEM, volume = "35", number = "26", pages = "1921--1929", day = "5", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23707", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:35 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Aug 2014", } @Article{Baldovi:2014:LEU, author = "Jos{\'e} J. Baldov{\'\i} and Juan M. Clemente-Juan and Eugenio Coronado and Alejandro Gaita-Ari{\~n}o and Andrew Palii", title = "Letters to the {Editor}: An updated version of the computational package {SIMPRE} that uses the standard conventions for {Stevens} crystal field parameters", journal = j-J-COMPUT-CHEM, volume = "35", number = "26", pages = "1930--1934", day = "5", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23699", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:35 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Aug 2014", } @Article{Karbowiak:2014:LES, author = "Miros{\l}aw Karbowiak and Czes{\l}aw Rudowicz", title = "Letters to the {Editor}: Software package {SIMPRE} --- Revisited", journal = j-J-COMPUT-CHEM, volume = "35", number = "26", pages = "1935--1941", day = "5", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23700", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:35 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Aug 2014", } @Article{Anonymous:2014:CIVch, author = "Anonymous", title = "Cover Image, Volume 35, Issue 27", journal = j-J-COMPUT-CHEM, volume = "35", number = "27", pages = "i--ii", day = "15", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23746", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:37 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Sep 2014", } @Article{Anonymous:2014:CIVci, author = "Anonymous", title = "Cover Image, Volume 35, Issue 27", journal = j-J-COMPUT-CHEM, volume = "35", number = "27", pages = "iii--iv", day = "15", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23747", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:37 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Sep 2014", } @Article{Hoffmann:2014:IID, author = "Alexander Hoffmann and Richard Grunzke and Sonja Herres-Pawlis", title = "Insights into the influence of dispersion correction in the theoretical treatment of guanidine--quinoline {copper(I)} complexes", journal = j-J-COMPUT-CHEM, volume = "35", number = "27", pages = "1943--1950", day = "15", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23706", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:37 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Aug 2014", } @Article{Nantasenamat:2014:IOS, author = "Chanin Nantasenamat and Saw Simeon and Wiwat Owasirikul and Napat Songtawee and Maris Lapins and Virapong Prachayasittikul and Jarl E. S. Wikberg", title = "Illuminating the origins of spectral properties of green fluorescent proteins via proteochemometric and molecular modeling", journal = j-J-COMPUT-CHEM, volume = "35", number = "27", pages = "1951--1966", day = "15", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23708", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:37 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Aug 2014", } @Article{Liu:2014:ASM, author = "Xiao-Jing Liu and Ian Hamilton", title = "Adsorption of small molecules on helical gold nanorods: a relativistic density functional study", journal = j-J-COMPUT-CHEM, volume = "35", number = "27", pages = "1967--1976", day = "15", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23711", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:37 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Aug 2014", } @Article{Shukla:2014:PWD, author = "Manoj K. Shukla and Frances Hill", title = "Plane-wave density functional theory investigation of adsorption of 2,4,6-trinitrotoluene on {Al}-hydroxylated (0001) surface of ($ 4 \times 4$) $ \alpha $-alumina", journal = j-J-COMPUT-CHEM, volume = "35", number = "27", pages = "1977--1985", day = "15", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23712", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:37 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Aug 2014", } @Article{Chen:2014:ESN, author = "Wei Chen and Jana K. Shen", title = "Effects of system net charge and electrostatic truncation on all-atom constant {pH} molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "35", number = "27", pages = "1986--1996", day = "15", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23713", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:37 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Aug 2014", } @Article{Wu:2014:SNU, author = "Emilia L. Wu and Xi Cheng and Sunhwan Jo and Huan Rui and Kevin C. Song and Eder M. D{\'a}vila-Contreras and Yifei Qi and Jumin Lee and Viviana Monje-Galvan and Richard M. Venable and Jeffery B. Klauda and Wonpil Im", title = "Software News and Updates: {CHARMM--GUI Membrane Builder} toward realistic biological membrane simulations", journal = j-J-COMPUT-CHEM, volume = "35", number = "27", pages = "1997--2004", day = "15", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23702", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:37 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Aug 2014", } @Article{DiDomizio:2014:SNU, author = "Alessandro {Di Domizio} and Alessandro Vitriolo and Giulio Vistoli and Alessandro Pedretti", title = "Software News and Updates: {SPILLO--PBSS}: Detecting hidden binding sites within protein {$3$D}-structures through a flexible structure-based approach", journal = j-J-COMPUT-CHEM, volume = "35", number = "27", pages = "2005--2017", day = "15", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23714", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:37 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2014", } @Article{Anonymous:2014:CIVcj, author = "Anonymous", title = "Cover Image, Volume 35, Issue 28", journal = j-J-COMPUT-CHEM, volume = "35", number = "28", pages = "i--ii", day = "30", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23749", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:41 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Sep 2014", } @Article{Anonymous:2014:CIVck, author = "Anonymous", title = "Cover Image, Volume 35, Issue 28", journal = j-J-COMPUT-CHEM, volume = "35", number = "28", pages = "iii--iv", day = "30", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23750", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:41 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Sep 2014", } @Article{Galano:2014:KRM, author = "Annia Galano and Juan Ra{\'u}l Alvarez-Idaboy", title = "Kinetics of radical-molecule reactions in aqueous solution: a benchmark study of the performance of density functional methods", journal = j-J-COMPUT-CHEM, volume = "35", number = "28", pages = "2019--2026", day = "30", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23715", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:41 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Aug 2014", } @Article{Setzler:2014:SIG, author = "Julia Setzler and Carolin Seith and Martin Brieg and Wolfgang Wenzel", title = "{SLIM}: an improved generalized {Born} implicit membrane model", journal = j-J-COMPUT-CHEM, volume = "35", number = "28", pages = "2027--2039", day = "30", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23717", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:41 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Sep 2014", } @Article{Lyons:2014:PBC, author = "James Lyons and Abdollah Dehzangi and Rhys Heffernan and Alok Sharma and Kuldip Paliwal and Abdul Sattar and Yaoqi Zhou and Yuedong Yang", title = "Predicting backbone {C$ \alpha $} angles and dihedrals from protein sequences by stacked sparse auto-encoder deep neural network", journal = j-J-COMPUT-CHEM, volume = "35", number = "28", pages = "2040--2046", day = "30", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23718", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:41 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Sep 2014", } @Article{Arfeen:2014:ICC, author = "Minhajul Arfeen and Dhilon S. Patel and Sheenu Abbat and Nikhil Taxak and Prasad V. Bharatam", title = "Importance of cytochromes in cyclization reactions: Quantum chemical study on a model reaction of proguanil to cycloguanil", journal = j-J-COMPUT-CHEM, volume = "35", number = "28", pages = "2047--2055", day = "30", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23719", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:41 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Sep 2014", } @Article{Limpanuparb:2014:RCO, author = "Taweetham Limpanuparb and Josh Milthorpe and Alistair P. Rendell", title = "Resolutions of the {Coulomb} operator: {VIII}. {Parallel} implementation using the modern programming language {X10}", journal = j-J-COMPUT-CHEM, volume = "35", number = "28", pages = "2056--2069", day = "30", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23720", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:41 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Sep 2014", } @Article{Andersson:2014:PHE, author = "Martin P. Andersson and Susan L. S. Stipp", title = "Predicting hydration energies for multivalent ions", journal = j-J-COMPUT-CHEM, volume = "35", number = "28", pages = "2070--2075", day = "30", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23733", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:41 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Sep 2014", } @Article{Riahi:2014:SNU, author = "Saleh Riahi and Christopher N. Rowley", title = "Software News and Updates: The {CHARMM--TURBOMOLE} interface for efficient and accurate {QM\slash MM} molecular dynamics, free energies, and excited state properties", journal = j-J-COMPUT-CHEM, volume = "35", number = "28", pages = "2076--2086", day = "30", month = oct, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23716", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:41 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2014", } @Article{Anonymous:2014:CIVcl, author = "Anonymous", title = "Cover Image, Volume 35, Issue 29", journal = j-J-COMPUT-CHEM, volume = "35", number = "29", pages = "i--ii", day = "5", month = nov, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23754", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:44 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Sep 2014", } @Article{Anonymous:2014:CIVcm, author = "Anonymous", title = "Cover Image, Volume 35, Issue 29", journal = j-J-COMPUT-CHEM, volume = "35", number = "29", pages = "iii--iv", day = "5", month = nov, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23755", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:44 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Sep 2014", } @Article{Pol-Fachin:2014:EVG, author = "Laercio Pol-Fachin and Hugo Verli and Roberto D. Lins", title = "Extension and validation of the {GROMOS 53A6$_{glyc}$} parameter set for glycoproteins", journal = j-J-COMPUT-CHEM, volume = "35", number = "29", pages = "2087--2095", day = "5", month = nov, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23721", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:44 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Sep 2014", } @Article{Gresh:2014:PMM, author = "Nohad Gresh and Krystel {El Hage} and David Perahia and Jean-Philip Piquemal and Catherine Berthomieu and Doroth{\'e}e Berthomieu", title = "Polarizable molecular mechanics studies of {Cu(I)\slash Zn(II)} superoxide dismutase: Bimetallic binding site and structured waters", journal = j-J-COMPUT-CHEM, volume = "35", number = "29", pages = "2096--2106", day = "5", month = nov, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23724", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:44 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Sep 2014", } @Article{Alberto:2014:ESI, author = "Marta E. Alberto and Gloria Mazzone and Angelo D. Quartarolo and Flavio Fortes Ramos Sousa and Emilia Sicilia and Nino Russo", title = "Electronic spectra and intersystem spin-orbit coupling in 1,2- and 1,3-squaraines", journal = j-J-COMPUT-CHEM, volume = "35", number = "29", pages = "2107--2113", day = "5", month = nov, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23725", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:44 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Sep 2014", } @Article{Lucas:2014:UCM, author = "Xavier Lucas and Stefan G{\"u}nther", title = "Using chiral molecules as an approach to address low-druggability recognition sites", journal = j-J-COMPUT-CHEM, volume = "35", number = "29", pages = "2114--2121", day = "5", month = nov, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23726", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:44 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Sep 2014", } @Article{Sala:2014:SET, author = "Oliver Sala and Hans Peter L{\"u}thi and Antonio Togni", title = "The solvent effect on two competing reaction mechanisms involving hypervalent iodine reagents ($ \lambda^3$-iodanes): Facing the limit of the stationary quantum chemical approach", journal = j-J-COMPUT-CHEM, volume = "35", number = "29", pages = "2122--2131", day = "5", month = nov, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23727", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:44 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Sep 2014", } @Article{Yamagishi:2014:NSA, author = "Junya Yamagishi and Noriaki Okimoto and Gentaro Morimoto and Makoto Taiji", title = "A new set of atomic radii for accurate estimation of solvation free energy by {Poisson--Boltzmann} solvent model", journal = j-J-COMPUT-CHEM, volume = "35", number = "29", pages = "2132--2139", day = "5", month = nov, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23728", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:44 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Sep 2014", } @Article{Fernandez:2014:COA, author = "Israel Fern{\'a}ndez and Lando P. Wolters and F. Matthias Bickelhaupt", title = "Controlling the oxidative addition of aryl halides to {Au(I)}", journal = j-J-COMPUT-CHEM, volume = "35", number = "29", pages = "2140--2145", day = "5", month = nov, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23734", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:44 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Sep 2014", } @Article{Hoffmann:2014:GOB, author = "Alexander Hoffmann and Martin Rohrm{\"u}ller and Anton Jesser and Ines dos Santos Vieira and Wolf Gero Schmidt and Sonja Herres-Pawlis", title = "Geometrical and optical benchmarking of {copper(II)} guanidine--quinoline complexes: Insights from {TD--DFT} and many-body perturbation theory (part {II})", journal = j-J-COMPUT-CHEM, volume = "35", number = "29", pages = "2146--2161", day = "5", month = nov, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23740", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:44 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See corrigendum \cite{Hoffmann:2015:ECG}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Sep 2014", } @Article{Anonymous:2014:CIVcn, author = "Anonymous", title = "Cover Image, Volume 35, Issue 30", journal = j-J-COMPUT-CHEM, volume = "35", number = "30", pages = "i--ii", day = "15", month = nov, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23759", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:46 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2014", } @Article{Anonymous:2014:CIVco, author = "Anonymous", title = "Cover Image, Volume 35, Issue 30", journal = j-J-COMPUT-CHEM, volume = "35", number = "30", pages = "iii--iv", day = "15", month = nov, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23760", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:46 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2014", } @Article{Fukuda:2014:EPS, author = "Ryoichi Fukuda and Masahiro Ehara", title = "Efficiency of perturbation-selection and its orbital dependence in the {SAC--CI} calculations for valence excitations of medium-size molecules", journal = j-J-COMPUT-CHEM, volume = "35", number = "30", pages = "2163--2176", day = "15", month = nov, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23729", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:46 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Sep 2014", } @Article{Zhao:2014:CBP, author = "Huiying Zhao and Yuedong Yang and Mark von Itzstein and Yaoqi Zhou", title = "Carbohydrate-binding protein identification by coupling structural similarity searching with binding affinity prediction", journal = j-J-COMPUT-CHEM, volume = "35", number = "30", pages = "2177--2183", day = "15", month = nov, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23730", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:46 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Sep 2014", } @Article{Falklof:2014:DBK, author = "Olle Falkl{\"o}f and Bo Durbeej", title = "Distinguishing between keto--enol and acid--base forms of firefly oxyluciferin through calculation of excited-state equilibrium constants", journal = j-J-COMPUT-CHEM, volume = "35", number = "30", pages = "2184--2194", day = "15", month = nov, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23735", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:46 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Sep 2014", } @Article{Yamabe:2014:DSP, author = "Shinichi Yamabe and Guixiang Zeng and Wei Guan and Shigeyoshi Sakaki", title = "A {DFT} study on proton transfers in hydrolysis reactions of phosphate dianion and sulfate monoanion", journal = j-J-COMPUT-CHEM, volume = "35", number = "30", pages = "2195--2204", day = "15", month = nov, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23736", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:46 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Sep 2014", } @Article{Heit:2014:ESG, author = "Yonaton Heit and Gregory J. O. Beran", title = "Exploiting space-group symmetry in fragment-based molecular crystal calculations", journal = j-J-COMPUT-CHEM, volume = "35", number = "30", pages = "2205--2214", day = "15", month = nov, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23737", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:46 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Sep 2014", } @Article{Voelz:2014:BIC, author = "Vincent A. Voelz and Guangfeng Zhou", title = "{Bayesian} inference of conformational state populations from computational models and sparse experimental observables", journal = j-J-COMPUT-CHEM, volume = "35", number = "30", pages = "2215--2224", day = "15", month = nov, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23738", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:46 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Sep 2014", } @Article{Berco:2014:SHT, author = "Dan Berco and Chin-Kun Hu", title = "A spherical harmonic transform spectral analysis of a localized surface plasmon on a gold nano shell", journal = j-J-COMPUT-CHEM, volume = "35", number = "30", pages = "2225--2230", day = "15", month = nov, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23741", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:46 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See corrigendum \cite{Anonymous:2015:ECS}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2014", } @Article{Anonymous:2014:CIVcp, author = "Anonymous", title = "Cover Image, Volume 35, Issue 31", journal = j-J-COMPUT-CHEM, volume = "35", number = "31", pages = "i--ii", day = "5", month = dec, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23768", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:48 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Oct 2014", } @Article{Anonymous:2014:CIVcq, author = "Anonymous", title = "Cover Image, Volume 35, Issue 31", journal = j-J-COMPUT-CHEM, volume = "35", number = "31", pages = "iii--iv", day = "5", month = dec, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23769", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:48 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Oct 2014", } @Article{Fu:2014:MIN, author = "Bing Fu and Li Chen and Feifei Wang and Yiqun Xie and Xiang Ye", title = "Melting of icosahedral nickel clusters under hydrostatic pressure", journal = j-J-COMPUT-CHEM, volume = "35", number = "31", pages = "2231--2238", day = "5", month = dec, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23739", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:48 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Sep 2014", } @Article{vonAppen:2014:IMS, author = "J{\"o}rg von Appen and Richard Dronskowski and Aurab Chakrabarty and Tilmann Hickel and Robert Spatschek and J{\"o}rg Neugebauer", title = "Impact of {Mn} on the solution enthalpy of hydrogen in austenitic {Fe--Mn} alloys: a first-principles study", journal = j-J-COMPUT-CHEM, volume = "35", number = "31", pages = "2239--2244", day = "5", month = dec, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23742", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:48 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Sep 2014", } @Article{Larsen:2014:GMI, author = "Adrien B. Larsen and Jeffrey R. Wagner and Saugat Kandel and Romelia Salomon-Ferrer and Nagarajan Vaidehi and Abhinandan Jain", title = "{GneimoSim}: a modular internal coordinates molecular dynamics simulation package", journal = j-J-COMPUT-CHEM, volume = "35", number = "31", pages = "2245--2255", day = "5", month = dec, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23743", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:48 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Sep 2014", } @Article{Zeller:2014:ECR, author = "Fabian Zeller and Martin Zacharias", title = "Efficient calculation of relative binding free energies by umbrella sampling perturbation", journal = j-J-COMPUT-CHEM, volume = "35", number = "31", pages = "2256--2262", day = "5", month = dec, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23744", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:48 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Sep 2014", } @Article{Carter:2014:VWC, author = "Damien J. Carter and Andrew L. Rohl", title = "{van der Waals} corrected density functional calculations of the adsorption of benzene on the {Cu} (111) surface", journal = j-J-COMPUT-CHEM, volume = "35", number = "31", pages = "2263--2271", day = "5", month = dec, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23745", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:48 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Oct 2014", } @Article{Hernandez-Esparza:2014:GBA, author = "Raymundo Hern{\'a}ndez-Esparza and Sol-Milena Mej{\'\i}a-Chica and Andy D. Zapata-Escobar and Alfredo Guevara-Garc{\'\i}a and Apolinar Mart{\'\i}nez-Melchor and Julio-M. Hern{\'a}ndez-P{\'e}rez and Rubicelia Vargas and Jorge Garza", title = "Grid-based algorithm to search critical points, in the electron density, accelerated by graphics processing units", journal = j-J-COMPUT-CHEM, volume = "35", number = "31", pages = "2272--2278", day = "5", month = dec, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23752", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:48 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Oct 2014", } @Article{Anonymous:2014:CIVcr, author = "Anonymous", title = "Cover Image, Volume 35, Issue 32", journal = j-J-COMPUT-CHEM, volume = "35", number = "32", pages = "i--ii", day = "15", month = dec, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23779", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:51 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Nov 2014", } @Article{Anonymous:2014:CIVcs, author = "Anonymous", title = "Cover Image, Volume 35, Issue 32", journal = j-J-COMPUT-CHEM, volume = "35", number = "32", pages = "iii--iv", day = "15", month = dec, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23780", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:51 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Nov 2014", } @Article{Don:2014:RSS, author = "Charleen G. Don and Sereina Riniker", title = "Review: Scents and sense: In silico perspectives on olfactory receptors", journal = j-J-COMPUT-CHEM, volume = "35", number = "32", pages = "2279--2287", day = "15", month = dec, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23757", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:51 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2014", } @Article{Grande-Aztatzi:2014:SES, author = "Rafael Grande-Aztatzi and Paulina R. Mart{\'\i}nez-Alanis and Jos{\'e} Luis Cabellos and Edison Osorio and Ana Mart{\'\i}nez and Gabriel Merino", title = "Structural evolution of small gold clusters doped by one and two boron atoms", journal = j-J-COMPUT-CHEM, volume = "35", number = "32", pages = "2288--2296", day = "15", month = dec, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23748", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:51 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Oct 2014", } @Article{Karolak:2014:ESS, author = "Aleksandra Karolak and Arjan van der Vaart", title = "Enhanced sampling simulations of {DNA} step parameters", journal = j-J-COMPUT-CHEM, volume = "35", number = "32", pages = "2297--2304", day = "15", month = dec, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23751", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:51 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Oct 2014", } @Article{Romo:2014:LOO, author = "Tod D. Romo and Nicholas Leioatts and Alan Grossfield", title = "Lightweight object oriented structure analysis: Tools for building tools to analyze molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "35", number = "32", pages = "2305--2318", day = "15", month = dec, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23753", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:51 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2014", } @Article{Reif:2014:MDS, author = "Maria M. Reif and Chris Oostenbrink", title = "Molecular dynamics simulation of configurational ensembles compatible with experimental {FRET} efficiency data through a restraint on instantaneous {FRET} efficiencies", journal = j-J-COMPUT-CHEM, volume = "35", number = "32", pages = "2319--2332", day = "15", month = dec, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23756", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:51 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Oct 2014", } @Article{Vogt:2014:WIS, author = "Natalja Vogt and Jean Demaison and J{\"u}rgen Vogt and Heinz Dieter Rudolph", title = "Why it is sometimes difficult to determine the accurate position of a hydrogen atom by the semiexperimental method: Structure of molecules containing the {OH} or the {CH$_3$} group", journal = j-J-COMPUT-CHEM, volume = "35", number = "32", pages = "2333--2342", day = "15", month = dec, year = "2014", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23758", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:51 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2014", } @Article{Anonymous:2015:CIVa, author = "Anonymous", title = "Cover Image, Volume 36, Issue 1", journal = j-J-COMPUT-CHEM, volume = "36", number = "1", pages = "i--ii", day = "5", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23794", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:56 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Nov 2014", } @Article{Anonymous:2015:CIVb, author = "Anonymous", title = "Cover Image, Volume 36, Issue 1", journal = j-J-COMPUT-CHEM, volume = "36", number = "1", pages = "iii--iv", day = "5", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23795", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:56 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Nov 2014", } @Article{Rovigatti:2015:CBP, author = "Lorenzo Rovigatti and Petr {\v{S}}ulc and Istv{\'a}n Z. Reguly and Flavio Romano", title = "A comparison between parallelization approaches in molecular dynamics simulations on {GPUs}", journal = j-J-COMPUT-CHEM, volume = "36", number = "1", pages = "1--8", day = "5", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23763", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:56 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Oct 2014", } @Article{Ricca:2015:CDI, author = "Chiara Ricca and Armelle Ringued{\'e} and Michel Cassir and Carlo Adamo and Frederic Labat", title = "A comprehensive {DFT} investigation of bulk and low-index surfaces of {ZrO$_2$} polymorphs", journal = j-J-COMPUT-CHEM, volume = "36", number = "1", pages = "9--21", day = "5", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23761", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:56 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Oct 2014", } @Article{Song:2015:ODO, author = "Qi Song and Zhenyi Jiang and Zhiyong Zhang and Yuqing Hou and Xiaodong Zhang", title = "From orientation disordered to ordered --- an ab initio simulation on ammonia borane phase transition within {van der Waals} corrections", journal = j-J-COMPUT-CHEM, volume = "36", number = "1", pages = "22--32", day = "5", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23762", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:56 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Oct 2014", } @Article{Kim:2015:PRP, author = "Hyungjun Kim and Joungwon Park and Yoon Sup Lee", title = "Prediction of the reduction potential of {tris(2,2$^\prime $-bipyridinyl)iron(III\slash II)} derivatives", journal = j-J-COMPUT-CHEM, volume = "36", number = "1", pages = "33--41", day = "5", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23766", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:56 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Oct 2014", } @Article{Kirilchuk:2015:MPF, author = "Andrey A. Kirilchuk and Aleksandr A. Yurchenko and Aleksandr N. Kostyuk and Alexander B. Rozhenko", title = "1,2-migration in {$N$}-phosphano functionalized {$N$}-heterocyclic carbenes", journal = j-J-COMPUT-CHEM, volume = "36", number = "1", pages = "42--48", day = "5", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23767", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:56 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Nov 2014", } @Article{Yan:2015:PPB, author = "Chengfei Yan and Xiaoqin Zou", title = "Predicting peptide binding sites on protein surfaces by clustering chemical interactions", journal = j-J-COMPUT-CHEM, volume = "36", number = "1", pages = "49--61", day = "5", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23771", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:56 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Nov 2014", } @Article{Weidlich:2015:SNU, author = "Iwona E. Weidlich and Yuri Pevzner and Benjamin T. Miller and Igor V. Filippov and H. Lee Woodcock and Bernard R. Brooks", title = "Software News and Updates: Development and implementation of {(Q)SAR} modeling within the {CHARMMing} web-user interface", journal = j-J-COMPUT-CHEM, volume = "36", number = "1", pages = "62--67", day = "5", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23765", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Nov 29 05:17:56 MST 2014", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Nov 2014", } @Article{Anonymous:2015:CIVc, author = "Anonymous", title = "Cover Image, Volume 36, Issue 2", journal = j-J-COMPUT-CHEM, volume = "36", number = "2", pages = "i--ii", day = "15", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23809", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:38 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 2014", } @Article{Anonymous:2015:CIVd, author = "Anonymous", title = "Cover Image, Volume 36, Issue 2", journal = j-J-COMPUT-CHEM, volume = "36", number = "2", pages = "iii--iv", day = "15", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23810", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:38 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 2014", } @Article{Anonymous:2015:CIVe, author = "Anonymous", title = "Cover Image, Volume 36, Issue 2", journal = j-J-COMPUT-CHEM, volume = "36", number = "2", pages = "v--vi", day = "15", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23815", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:38 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Dec 2014", } @Article{Galstyan:2015:CPV, author = "Gegham Galstyan and Ernst-Walter Knapp", title = "Computing {pK$_A$} values of hexa-aqua transition metal complexes", journal = j-J-COMPUT-CHEM, volume = "36", number = "2", pages = "69--78", day = "15", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23764", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:38 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Oct 2014", } @Article{Betz:2015:PAO, author = "Robin M. Betz and Ross C. Walker", title = "{Paramfit}: Automated optimization of force field parameters for molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "36", number = "2", pages = "79--87", day = "15", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23775", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:38 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Nov 2014", } @Article{Sure:2015:SSR, author = "Rebecca Sure and Ralf Tonner and Peter Schwerdtfeger", title = "A systematic study of rare gas atoms encapsulated in small fullerenes using dispersion corrected density functional theory", journal = j-J-COMPUT-CHEM, volume = "36", number = "2", pages = "88--96", day = "15", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23787", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:38 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Dec 2014", } @Article{Harada:2015:PFP, author = "Ryuhei Harada and Tomotake Nakamura and Yu Takano and Yasuteru Shigeta", title = "Protein folding pathways extracted by {OFLOOD}: {Outlier FLOODing} method", journal = j-J-COMPUT-CHEM, volume = "36", number = "2", pages = "97--102", day = "15", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23773", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:38 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Nov 2014", } @Article{Clote:2015:EDR, author = "Peter Clote", title = "Expected degree for {RNA} secondary structure networks", journal = j-J-COMPUT-CHEM, volume = "36", number = "2", pages = "103--117", day = "15", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23776", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:38 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Nov 2014", } @Article{Muhammad:2015:HDH, author = "Shabbir Muhammad and Ahmad Irfan and Mohd Shkir and Aijaz R. Chaudhry and Abul Kalam and Salem AlFaify and Abdullah G. Al-Sehemi and A. E. Al-Salami and I. S. Yahia and Hong-Liang Xu and Zhong-Min Su", title = "How does hybrid bridging core modification enhance the nonlinear optical properties in donor-$ \pi $-acceptor configuration? {A} case study of dinitrophenol derivatives", journal = j-J-COMPUT-CHEM, volume = "36", number = "2", pages = "118--128", day = "15", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23777", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:38 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Nov 2014", } @Article{Kaliman:2015:SNU, author = "Ilya A. Kaliman and Lyudmila V. Slipchenko", title = "Software News and Updates: Hybrid {MPI\slash OpenMP} parallelization of the effective fragment potential method in the {{\tt libefp}} software library", journal = j-J-COMPUT-CHEM, volume = "36", number = "2", pages = "129--135", day = "15", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23772", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:38 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; https://www.math.utah.edu/pub/tex/bib/pvm.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Nov 2014", } @Article{Anonymous:2015:ECS, author = "Anonymous", title = "Erratum: Corrigendum: {A spherical harmonic transform spectral analysis of a localized surface plasmon on a gold nano shell}", journal = j-J-COMPUT-CHEM, volume = "36", number = "2", pages = "136--136", day = "15", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23784", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:38 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Berco:2014:SHT}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2014", } @Article{Anonymous:2015:CIVf, author = "Anonymous", title = "Cover Image, Volume 36, Issue 3", journal = j-J-COMPUT-CHEM, volume = "36", number = "3", pages = "i--ii", day = "30", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23829", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:41 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Dec 2014", } @Article{Anonymous:2015:CIVg, author = "Anonymous", title = "Cover Image, Volume 36, Issue 3", journal = j-J-COMPUT-CHEM, volume = "36", number = "3", pages = "iii--iv", day = "30", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23830", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:41 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Dec 2014", } @Article{Ren:2015:CIE, author = "Yanliang Ren and Osama Melhem and Yongjian Li and Bo Chi and Xinya Han and Hao Zhu and Lingling Feng and Jian Wan and Xin Xu", title = "Clarifying and illustrating the electronic energy transfer pathways in trimeric and hexameric aggregation state of cyanobacteria allophycocyanin within the framework of {F{\"o}rster} theory", journal = j-J-COMPUT-CHEM, volume = "36", number = "3", pages = "137--145", day = "30", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23770", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:41 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Nov 2014", } @Article{Fuhrer:2015:IPR, author = "Timothy J. Fuhrer and Angel M. Lambert", title = "Isolated pentagon rule violating endohedral metallofullerenes explained using the {H{\"u}ckel} rule: a statistical mechanical study of the {C$_{84}$ Isomeric Set}", journal = j-J-COMPUT-CHEM, volume = "36", number = "3", pages = "146--150", day = "30", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23774", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:41 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Nov 2014", } @Article{Huang:2015:TAE, author = "Jing Huang and Likai Du and Deping Hu and Zhenggang Lan", title = "Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers", journal = j-J-COMPUT-CHEM, volume = "36", number = "3", pages = "151--163", day = "30", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23778", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:41 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See erratum \cite{Huang:2015:ETAa,Huang:2015:ETAb}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Nov 2014", } @Article{Yoshikawa:2015:LSS, author = "Takeshi Yoshikawa and Hiromi Nakai", title = "Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units", journal = j-J-COMPUT-CHEM, volume = "36", number = "3", pages = "164--170", day = "30", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23782", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:41 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Nov 2014", } @Article{Mitoraj:2015:NWA, author = "Mariusz P. Mitoraj and Goran V. Janji{\'c} and Vesna B. Medakovi{\'c} and Du{\v{s}}an {\v{Z}}. Veljkovi{\'c} and Artur Michalak and Sne{\v{z}}ana D. Zari{\'c} and Milo{\v{s}} K. Mil{\v{c}}i{\'c}", title = "Nature of the water\slash aromatic parallel alignment interactions", journal = j-J-COMPUT-CHEM, volume = "36", number = "3", pages = "171--180", day = "30", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23783", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:41 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Nov 2014", } @Article{Vandewiele:2015:SCM, author = "Nick M. Vandewiele and Ruben {Van de Vijver} and Kevin M. {Van Geem} and Marie-Fran{\c{c}}oise Reyniers and Guy B. Marin", title = "Symmetry calculation for molecules and transition states", journal = j-J-COMPUT-CHEM, volume = "36", number = "3", pages = "181--192", day = "30", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23788", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:41 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Nov 2014", } @Article{Shyichuk:2015:SDC, author = "Andrii Shyichuk and Marcin Runowski and Stefan Lis and Jakub Kaczkowski and Andrzej Jezierski", title = "Semiempirical and {DFT} computations of the influence of {Tb(III)} dopant on unit cell dimensions of {cerium(III)} fluoride", journal = j-J-COMPUT-CHEM, volume = "36", number = "3", pages = "193--199", day = "30", month = jan, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23789", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:41 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Nov 2014", } @Article{Anonymous:2015:CIVh, author = "Anonymous", title = "Cover Image, Volume 36, Issue 4", journal = j-J-COMPUT-CHEM, volume = "36", number = "4", pages = "i--ii", day = "5", month = feb, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23835", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:43 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jan 2015", } @Article{Anonymous:2015:CIVi, author = "Anonymous", title = "Cover Image, Volume 36, Issue 4", journal = j-J-COMPUT-CHEM, volume = "36", number = "4", pages = "iii--iv", day = "5", month = feb, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23836", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:43 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jan 2015", } @Article{Proppe:2015:CTM, author = "Jonny Proppe and Carmen Herrmann", title = "Communication through molecular bridges: Different bridge orbital trends result in common property trends", journal = j-J-COMPUT-CHEM, volume = "36", number = "4", pages = "201--209", day = "5", month = feb, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23781", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:43 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Nov 2014", } @Article{ElHage:2015:CJL, author = "Krystel {El Hage} and Jean-Philip Piquemal and Zeina Hobaika and Richard G. Maroun and Nohad Gresh", title = "Could the {``Janus-like''} properties of the halobenzene {CX} bond {(X = Cl, Br)} be leveraged to enhance molecular recognition?", journal = j-J-COMPUT-CHEM, volume = "36", number = "4", pages = "210--221", day = "5", month = feb, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23786", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:43 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Nov 2014", } @Article{Martinez-Nunez:2015:AMF, author = "Emilio Mart{\'\i}nez-N{\'u}{\~n}ez", title = "An automated method to find transition states using chemical dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "36", number = "4", pages = "222--234", day = "5", month = feb, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23790", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:43 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Nov 2014", } @Article{Fenley:2015:FCP, author = "Marcia O. Fenley and Robert C. Harris and Travis Mackoy and Alexander H. Boschitsch", title = "Features of {CPB}: a {Poisson--Boltzmann} solver that uses an adaptive cartesian grid", journal = j-J-COMPUT-CHEM, volume = "36", number = "4", pages = "235--243", day = "5", month = feb, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23791", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:43 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Nov 2014", } @Article{Lime:2015:IQM, author = "Elaine Lim{\'e} and Per-Ola Norrby", title = "Improving the {Q2MM} method for transition state force field modeling", journal = j-J-COMPUT-CHEM, volume = "36", number = "4", pages = "244--250", day = "5", month = feb, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23797", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:43 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Nov 2014", } @Article{Pantazes:2015:SNU, author = "Robert J. Pantazes and Matthew J. Grisewood and Tong Li and Nathanael P. Gifford and Costas D. Maranas", title = "Software News and Updates: The {Iterative Protein Redesign} and {Optimization (IPRO)} suite of programs", journal = j-J-COMPUT-CHEM, volume = "36", number = "4", pages = "251--263", day = "5", month = feb, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23796", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:43 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Dec 2014", } @Article{DeBiase:2015:SNU, author = "Pablo M. {De Biase} and Suren Markosyan and Sergei Noskov", title = "Software News and Updates: {BROMOC} suite: {Monte Carlo\slash Brownian} dynamics suite for studies of ion permeation and {DNA} transport in biological and artificial pores with effective potentials", journal = j-J-COMPUT-CHEM, volume = "36", number = "4", pages = "264--271", day = "5", month = feb, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23799", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:43 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Dec 2014", } @Article{Hoffmann:2015:ECG, author = "Alexander Hoffmann and Martin Rohrm{\"u}ller and Anton Jesser and Ines dos Santos Vieira and Wolf Gero Schmidt and Sonja Herres-Pawlis", title = "Errata: Corrigendum: {Geometrical} and optical benchmarking of {copper(II)} guanidine--quinoline complexes: Insights from {TD-DFT} and many-body perturbation theory {(Part II)}", journal = j-J-COMPUT-CHEM, volume = "36", number = "4", pages = "272--272", day = "5", month = feb, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23793", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:43 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Hoffmann:2014:GOB}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Dec 2014", } @Article{Anonymous:2015:CIVj, author = "Anonymous", title = "Cover Image, Volume 36, Issue 5", journal = j-J-COMPUT-CHEM, volume = "36", number = "5", pages = "i--ii", day = "15", month = feb, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23847", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:46 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jan 2015", } @Article{Anonymous:2015:CIVk, author = "Anonymous", title = "Cover Image, Volume 36, Issue 5", journal = j-J-COMPUT-CHEM, volume = "36", number = "5", pages = "iii--iv", day = "15", month = feb, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23848", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:46 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jan 2015", } @Article{Anonymous:2015:CIVl, author = "Anonymous", title = "Cover Image, Volume 36, Issue 5", journal = j-J-COMPUT-CHEM, volume = "36", number = "5", pages = "v--vi", day = "15", month = feb, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23849", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:46 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jan 2015", } @Article{Zuev:2015:NAI, author = "Dmitry Zuev and Eugene Vecharynski and Chao Yang and Natalie Orms and Anna I. Krylov", title = "New algorithms for iterative matrix-free eigensolvers in quantum chemistry", journal = j-J-COMPUT-CHEM, volume = "36", number = "5", pages = "273--284", day = "15", month = feb, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23800", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:46 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", keywords = "Davidson algorithm for eigensolutions; Generalized Preconditioned Locally Harmonic Residual (GPLHR) method; interior eigenvalues", onlinedate = "2 Dec 2014", } @Article{Dudev:2015:QCB, author = "Todor Dudev and Mike Devereux and Markus Meuwly and Carmay Lim and Jean-Philip Piquemal and Nohad Gresh", title = "Quantum-chemistry based calibration of the alkali metal cation series {(Li$^+$Cs$^+$)} for large-scale polarizable molecular mechanics\slash dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "36", number = "5", pages = "285--302", day = "15", month = feb, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23801", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:46 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Dec 2014", } @Article{Ikabata:2015:LRD, author = "Yasuhiro Ikabata and Yusuke Tsukamoto and Yutaka Imamura and Hiromi Nakai", title = "Local response dispersion method in periodic systems: Implementation and assessment", journal = j-J-COMPUT-CHEM, volume = "36", number = "5", pages = "303--311", day = "15", month = feb, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23807", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:46 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Dec 2014", } @Article{Schapiro:2015:SHA, author = "Igor Schapiro and Daniel Roca-Sanju{\'a}n and Roland Lindh and Massimo Olivucci", title = "A surface hopping algorithm for nonadiabatic minimum energy path calculations", journal = j-J-COMPUT-CHEM, volume = "36", number = "5", pages = "312--320", day = "15", month = feb, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23805", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:46 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jan 2015", } @Article{Licari:2015:SNU, author = "Daniele Licari and Alberto Baiardi and Ma{\l}gorzata Biczysko and Franco Egidi and Camille Latouche and Vincenzo Barone", title = "Software News and Updates: Implementation of a graphical user interface for the virtual multifrequency spectrometer: The {VMS-Draw} tool", journal = j-J-COMPUT-CHEM, volume = "36", number = "5", pages = "321--334", day = "15", month = feb, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23785", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:46 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Nov 2014", } @Article{Lehtola:2015:SNU, author = "Susi Lehtola", title = "Software News and Updates: Automatic algorithms for completeness-optimization of {Gaussian} basis sets", journal = j-J-COMPUT-CHEM, volume = "36", number = "5", pages = "335--347", day = "15", month = feb, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23802", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:46 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Dec 2014", } @Article{Gapsys:2015:SNU, author = "Vytautas Gapsys and Servaas Michielssens and Daniel Seeliger and Bert L. de Groot", title = "Software News and Updates: {{\tt pmx}}: Automated protein structure and topology generation for alchemical perturbations", journal = j-J-COMPUT-CHEM, volume = "36", number = "5", pages = "348--354", day = "15", month = feb, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23804", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:46 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Dec 2014", } @Article{Anonymous:2015:CIVm, author = "Anonymous", title = "Cover Image, Volume 36, Issue 6", journal = j-J-COMPUT-CHEM, volume = "36", number = "6", pages = "i--ii", day = "5", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23865", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:48 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Feb 2015", } @Article{Anonymous:2015:CIVn, author = "Anonymous", title = "Cover Image, Volume 36, Issue 6", journal = j-J-COMPUT-CHEM, volume = "36", number = "6", pages = "iii--iv", day = "5", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23866", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:48 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Feb 2015", } @Article{Xu:2015:PPT, author = "Jing Xu and Yi-hong Ding", title = "Pentaatomic planar tetracoordinate silicon with 14 valence electrons: a large-scale global search of {SiX$_n$Y$_m^q$} ($ n + m = 4$; $ q = 0, \pm 1, - 2$; {X}, {Y} = main group elements from {H} to {Br})", journal = j-J-COMPUT-CHEM, volume = "36", number = "6", pages = "355--360", day = "5", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23792", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:48 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Nov 2014", } @Article{Alaniz:2015:AHI, author = "V{\'\i}ctor Duarte Alaniz and Tom{\'a}s Rocha-Rinza and Gabriel Cuevas", title = "Assessment of hydrophobic interactions and their contributions through the analysis of the methane dimer", journal = j-J-COMPUT-CHEM, volume = "36", number = "6", pages = "361--375", day = "5", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23798", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:48 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Dec 2014", } @Article{Chen:2015:FFD, author = "Siyan Chen and Shasha Yi and Wenmei Gao and Chuncheng Zuo and Zhonghan Hu", title = "Force field development for organic molecules: Modifying dihedral and $ 1 - n $ pair interaction parameters", journal = j-J-COMPUT-CHEM, volume = "36", number = "6", pages = "376--384", day = "5", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23808", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:48 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Dec 2014", } @Article{Muz:2015:SGM, author = "{\.I}skender Muz and Osman Canko and Murat Ati{\c{s}} and Erdem Kamil Y{\i}ld{\i}r{\i}m", title = "Search for the global minimum structures of {AlB$_3$H$_2$}$_n$ ($ n = 0$--$6$) clusters", journal = j-J-COMPUT-CHEM, volume = "36", number = "6", pages = "385--391", day = "5", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23812", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:48 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Dec 2014", } @Article{Dubaj:2015:IIM, author = "Tibor Dubaj and Zuzana Cibulkov{\'a} and Peter {\v{S}}imon", title = "An incremental isoconversional method for kinetic analysis based on the orthogonal distance regression", journal = j-J-COMPUT-CHEM, volume = "36", number = "6", pages = "392--398", day = "5", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23813", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:48 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Dec 2014", } @Article{DAlessando:2015:EDS, author = "Maira D'Alessando and Andrea Amadei and Mauro Stener and Massimiliano Aschi", title = "Essential dynamics for the study of microstructures in liquids", journal = j-J-COMPUT-CHEM, volume = "36", number = "6", pages = "399--407", day = "5", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23814", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:48 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Dec 2014", } @Article{Xia:2015:PHQ, author = "Kelin Xia and Xin Feng and Yiying Tong and Guo Wei Wei", title = "Persistent homology for the quantitative prediction of fullerene stability", journal = j-J-COMPUT-CHEM, volume = "36", number = "6", pages = "408--422", day = "5", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23816", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:48 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Dec 2014", } @Article{Anonymous:2015:CIVo, author = "Anonymous", title = "Cover Image, Volume 36, Issue 7", journal = j-J-COMPUT-CHEM, volume = "36", number = "7", pages = "i--ii", day = "15", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23876", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:51 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Feb 2015", } @Article{Anonymous:2015:CIVp, author = "Anonymous", title = "Cover Image, Volume 36, Issue 7", journal = j-J-COMPUT-CHEM, volume = "36", number = "7", pages = "iii--iv", day = "15", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23879", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:51 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Feb 2015", } @Article{Anonymous:2015:OPS, author = "Anonymous", title = "Obituary: {Paul Schleyer} 1930--2014", journal = j-J-COMPUT-CHEM, volume = "36", number = "7", pages = "423--423", day = "15", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23826", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:51 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Dec 2014", } @Article{Pierdominici-Sottile:2015:NIM, author = "Gustavo Pierdominici-Sottile and Juliana Palma", title = "New insights into the meaning and usefulness of principal component analysis of concatenated trajectories", journal = j-J-COMPUT-CHEM, volume = "36", number = "7", pages = "424--432", day = "15", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23811", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:51 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Dec 2014", } @Article{Akbarzadeh:2015:HAA, author = "Hamed Akbarzadeh and Amir Nasser Shamkhali", title = "{H$_2$} adsorption on {Ag}-nanocluster single-walled carbon nanotube composites: a molecular dynamics study on the effects of nanocluster size, diameter, and chirality of nanotube", journal = j-J-COMPUT-CHEM, volume = "36", number = "7", pages = "433--440", day = "15", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23817", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:51 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Jan 2015", } @Article{Liu:2015:APE, author = "Fang Liu and Likai Du and Jun Gao and Lili Wang and Bo Song and Chengbu Liu", title = "Application of polarizable ellipsoidal force field model to pnicogen bonds", journal = j-J-COMPUT-CHEM, volume = "36", number = "7", pages = "441--448", day = "15", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23819", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:51 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jan 2015", } @Article{Ji:2015:IBL, author = "Wen-Xin Ji and Wei Xu and W. H. Eugen Schwarz and Shu-Guang Wang", title = "Ionic bonding of lanthanides, as influenced by $d$- and $f$-atomic orbitals, by core-shells and by relativity", journal = j-J-COMPUT-CHEM, volume = "36", number = "7", pages = "449--458", day = "15", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23820", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:51 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jan 2015", } @Article{Ootani:2015:TIE, author = "Yusuke Ootani and Yoshinobu Akinaga and Takahito Nakajima", title = "Theoretical investigation of enantioselectivity of cage-like supramolecular assembly: the insights into the shape complementarity and host--guest interaction", journal = j-J-COMPUT-CHEM, volume = "36", number = "7", pages = "459--466", day = "15", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23821", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:51 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jan 2015", } @Article{Bevc:2015:SNU, author = "Sta{\v{s}} Bevc and Christoph Junghans and Matej Praprotnik", title = "Software News and Updates: {STOCK}: Structure mapper and online coarse-graining kit for molecular simulations", journal = j-J-COMPUT-CHEM, volume = "36", number = "7", pages = "467--477", day = "15", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23806", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:51 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Dec 2014", } @Article{Ponce:2015:SNU, author = "Hiram Ponce and Pedro Ponce and Arturo Molina", title = "Software News and Updates: The development of an artificial organic networks toolkit for {LabVIEW}", journal = j-J-COMPUT-CHEM, volume = "36", number = "7", pages = "478--492", day = "15", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23818", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:51 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jan 2015", } @Article{Anonymous:2015:CIVq, author = "Anonymous", title = "Cover Image, Volume 36, Issue 8", journal = j-J-COMPUT-CHEM, volume = "36", number = "8", pages = "i--ii", day = "30", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23884", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:53 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Feb 2015", } @Article{Anonymous:2015:CIVr, author = "Anonymous", title = "Cover Image, Volume 36, Issue 8", journal = j-J-COMPUT-CHEM, volume = "36", number = "8", pages = "iii--iv", day = "30", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23885", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:53 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Feb 2015", } @Article{Yosipof:2015:NNO, author = "Abraham Yosipof and Hanoch Senderowitz", title = "$k$-{Nearest} neighbors optimization-based outlier removal", journal = j-J-COMPUT-CHEM, volume = "36", number = "8", pages = "493--506", day = "30", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23803", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:53 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Dec 2014", } @Article{Lai:2015:ICD, author = "Pin-Kuang Lai and Shiang-Tai Lin", title = "Internal coordinate density of state from molecular dynamics simulation", journal = j-J-COMPUT-CHEM, volume = "36", number = "8", pages = "507--517", day = "30", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23822", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:53 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jan 2015", } @Article{Yuan:2015:TPH, author = "Kun Yuan and Jing-Shuang Dang and Yi-Jun Guo and Xiang Zhao", title = "Theoretical prediction of the host--guest interactions between novel photoresponsive nanorings and {C$_{60}$}: a strategy for facile encapsulation and release of fullerene", journal = j-J-COMPUT-CHEM, volume = "36", number = "8", pages = "518--528", day = "30", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23824", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:53 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jan 2015", } @Article{Sharma:2015:EDA, author = "Bhaskar Sharma and Hemant Kumar Srivastava and Gaddamanugu Gayatri and Garikapati Narahari Sastry", title = "Energy decomposition analysis of cation--$ \pi $, metal ion--lone pair, hydrogen bonded, charge-assisted hydrogen bonded, and $ \pi $--$ \pi $ interactions", journal = j-J-COMPUT-CHEM, volume = "36", number = "8", pages = "529--538", day = "30", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23827", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:53 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jan 2015", } @Article{Padhi:2015:PSH, author = "Siladitya Padhi and Siddabattula Ramakrishna and U. Deva Priyakumar", title = "Prediction of the structures of helical membrane proteins based on a minimum unfavorable contacts approach", journal = j-J-COMPUT-CHEM, volume = "36", number = "8", pages = "539--552", day = "30", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23828", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:53 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jan 2015", } @Article{Stiebritz:2015:MPD, author = "Martin T. Stiebritz", title = "{MetREx}: a protein design approach for the exploration of sequence-reactivity relationships in metalloenzymes", journal = j-J-COMPUT-CHEM, volume = "36", number = "8", pages = "553--563", day = "30", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23831", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:53 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Feb 2015", } @Article{Rezabal:2015:EBE, author = "Elixabete Rezabal and Gilles Frison", title = "Estimating $ \pi $ binding energy of {$N$}-heterocyclic carbenes: the role of polarization", journal = j-J-COMPUT-CHEM, volume = "36", number = "8", pages = "564--572", day = "30", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23852", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:53 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Feb 2015", } @Article{Schultz:2015:SNU, author = "Andrew J. Schultz and David A. Kofke", title = "Software News and Updates: {Etomica}: an object-oriented framework for molecular simulation", journal = j-J-COMPUT-CHEM, volume = "36", number = "8", pages = "573--583", day = "30", month = mar, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23823", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:53 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jan 2015", } @Article{Anonymous:2015:CIVs, author = "Anonymous", title = "Cover Image, Volume 36, Issue 9", journal = j-J-COMPUT-CHEM, volume = "36", number = "9", pages = "i--ii", day = "5", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23888", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:56 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Feb 2015", } @Article{Anonymous:2015:CIVt, author = "Anonymous", title = "Cover Image, Volume 36, Issue 9", journal = j-J-COMPUT-CHEM, volume = "36", number = "9", pages = "iii--iv", day = "5", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23889", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:56 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Feb 2015", } @Article{Fogolari:2015:AAL, author = "Federico Fogolari and Alessandra Corazza and Gennaro Esposito", title = "Accuracy assessment of the linear {Poisson--Boltzmann} equation and reparametrization of the {OBC} generalized {Born} model for nucleic acids and nucleic acid--protein complexes", journal = j-J-COMPUT-CHEM, volume = "36", number = "9", pages = "585--596", day = "5", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23832", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:56 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jan 2015", } @Article{Carlin:2015:ICA, author = "Caleb Carlin and Mark S. Gordon", title = "Ab initio calculation of anion proton affinity and ionization potential for energetic ionic liquids", journal = j-J-COMPUT-CHEM, volume = "36", number = "9", pages = "597--600", day = "5", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23838", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:56 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jan 2015", } @Article{Zimmerman:2015:SET, author = "Paul M. Zimmerman", title = "Single-ended transition state finding with the growing string method", journal = j-J-COMPUT-CHEM, volume = "36", number = "9", pages = "601--611", day = "5", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23833", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:56 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jan 2015", } @Article{Karilainen:2015:VWI, author = "Topi Karilainen and Oana Cramariuc and Mikael Kuisma and Kirsi Tappura and Terttu I. Hukka", title = "{van der Waals} interactions are critical in {Car--Parrinello} molecular dynamics simulations of porphyrin--fullerene dyads", journal = j-J-COMPUT-CHEM, volume = "36", number = "9", pages = "612--621", day = "5", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23834", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:56 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jan 2015", } @Article{Karton:2015:ARB, author = "Amir Karton and Lars Goerigk", title = "Accurate reaction barrier heights of pericyclic reactions: {Surprisingly} large deviations for the {CBS-QB3} composite method and their consequences in {DFT} benchmark studies", journal = j-J-COMPUT-CHEM, volume = "36", number = "9", pages = "622--632", day = "5", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23837", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:56 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Feb 2015", } @Article{Mones:2015:ABF, author = "Letif Mones and Andrew Jones and Andreas W. G{\"o}tz and Teodoro Laino and Ross C. Walker and Ben Leimkuhler and G{\'a}bor Cs{\'a}nyi and Noam Bernstein", title = "The adaptive buffered force {QM\slash MM} method in the {CP2K} and {AMBER} software packages", journal = j-J-COMPUT-CHEM, volume = "36", number = "9", pages = "633--648", day = "5", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23839", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:56 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Feb 2015", } @Article{Tognetti:2015:QEN, author = "Vincent Tognetti and Christophe Morell and Laurent Joubert", title = "Quantifying electro\slash nucleophilicity by partitioning the dual descriptor", journal = j-J-COMPUT-CHEM, volume = "36", number = "9", pages = "649--659", day = "5", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23840", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:56 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Feb 2015", } @Article{Morpurgo:2015:DSC, author = "Simone Morpurgo", title = "A {DFT} study on {Cu(I)} coordination in {Cu-ZSM-5}: Effects of the functional choice and tuning of the {ONIOM} approach", journal = j-J-COMPUT-CHEM, volume = "36", number = "9", pages = "660--669", day = "5", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23843", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:56 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Feb 2015", } @Article{Sen:2015:UGA, author = "Avijit Sen and Sangita Sen and Pradipta Kumar Samanta and Debashis Mukherjee", title = "Unitary group adapted state specific multireference perturbation theory: Formulation and pilot applications", journal = j-J-COMPUT-CHEM, volume = "36", number = "9", pages = "670--688", day = "5", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23851", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:56 MST 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Feb 2015", } @Article{Kantardjiev:2015:SNU, author = "Alexander A. Kantardjiev", title = "Software News and Updates: {irGPU.proton.Net}: Irregular strong charge interaction networks of protonatable groups in protein molecules --- a {GPU} solver using the fast multipole method and statistical thermodynamics", journal = j-J-COMPUT-CHEM, volume = "36", number = "9", pages = "689--693", day = "5", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23842", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 6 15:50:56 MST 2015", bibsource = "https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Feb 2015", } @Article{Anonymous:2015:CIVu, author = "Anonymous", title = "Cover Image, Volume 36, Issue 10", journal = j-J-COMPUT-CHEM, volume = "36", number = "10", pages = "i--ii", day = "15", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23900", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Mar 2015", } @Article{Anonymous:2015:CIVv, author = "Anonymous", title = "Cover Image, Volume 36, Issue 10", journal = j-J-COMPUT-CHEM, volume = "36", number = "10", pages = "iii--iv", day = "15", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23901", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Mar 2015", } @Article{Anonymous:2015:CIVw, author = "Anonymous", title = "Cover Image, Volume 36, Issue 10", journal = j-J-COMPUT-CHEM, volume = "36", number = "10", pages = "v--vi", day = "15", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23902", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Mar 2015", } @Article{Huang:2015:ESM, author = "Jin-Dou Huang and Wen-Liang Li and Shu-Hao Wen and Bin Dong", title = "Electronic structure and microscopic charge-transport properties of a new-type diketopyrrolopyrrole-based material", journal = j-J-COMPUT-CHEM, volume = "36", number = "10", pages = "695--706", day = "15", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23825", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Feb 2015", } @Article{Porta:2015:HHB, author = "Paolo Della Porta and Riccardo Zanasi and Guglielmo Monaco", title = "Hydrogen--hydrogen bonding: the current density perspective", journal = j-J-COMPUT-CHEM, volume = "36", number = "10", pages = "707--716", day = "15", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23841", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Feb 2015", } @Article{Wang:2015:DSW, author = "Xiao Wang and Juan Yang and Ruoming Li and Hong Jiang and Yan Li", title = "Deformation of single-walled carbon nanotubes by interaction with graphene: a first-principles study", journal = j-J-COMPUT-CHEM, volume = "36", number = "10", pages = "717--722", day = "15", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23844", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Feb 2015", } @Article{Stepanek:2015:OIS, author = "Petr {\v{S}}t{\v{e}}p{\'a}nek and Petr Bou{\v{r}}", title = "Origin-independent sum over states simulations of magnetic and electronic circular dichroism spectra via the localized orbital\slash local origin method", journal = j-J-COMPUT-CHEM, volume = "36", number = "10", pages = "723--730", day = "15", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23845", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Feb 2015", } @Article{Yuan:2015:MDD, author = "Haiyan Yuan and Yiying Zheng and Bo Li and Wenliang Li and Jingping Zhang", title = "The multieffects of {DMF} and {DBU} on the $ [5 + 1] $ benzannulation of nitroethane and $ \alpha $-alkenoyl ketene-({S,S})-acetals: Hydrogen bonding and electrostatic interactions", journal = j-J-COMPUT-CHEM, volume = "36", number = "10", pages = "731--738", day = "15", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23846", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Feb 2015", } @Article{Antila:2015:CTI, author = "Hanne S. Antila and Emppu Salonen", title = "On combining {Thole}'s induced point dipole model with fixed charge distributions in molecular mechanics force fields", journal = j-J-COMPUT-CHEM, volume = "36", number = "10", pages = "739--750", day = "15", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23850", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2015", } @Article{Eilmes:2015:SIT, author = "Andrzej Eilmes and Piotr Kubisiak", title = "Stability of ion triplets in ionic liquid\slash lithium salt solutions: Insights from implicit and explicit solvent models and molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "36", number = "10", pages = "751--762", day = "15", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23853", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Feb 2015", } @Article{Harada:2015:ECS, author = "Ryuhei Harada and Yu Takano and Yasuteru Shigeta", title = "Enhanced conformational sampling method for proteins based on the {TaBoo SeArch} algorithm: Application to the folding of a mini-protein, chignolin", journal = j-J-COMPUT-CHEM, volume = "36", number = "10", pages = "763--772", day = "15", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23854", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Feb 2015", } @Article{Sim:2015:HDH, author = "Adelene Y. L. Sim and Chandra Verma", title = "How does a hydrocarbon staple affect peptide hydrophobicity?", journal = j-J-COMPUT-CHEM, volume = "36", number = "10", pages = "773--784", day = "15", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23859", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Feb 2015", } @Article{Anonymous:2015:CIVx, author = "Anonymous", title = "Cover Image, Volume 36, Issue 11", journal = j-J-COMPUT-CHEM, volume = "36", number = "11", pages = "i--ii", day = "30", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23907", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Mar 2015", } @Article{Anonymous:2015:CIVy, author = "Anonymous", title = "Cover Image, Volume 36, Issue 11", journal = j-J-COMPUT-CHEM, volume = "36", number = "11", pages = "iii--iv", day = "30", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23908", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Mar 2015", } @Article{Anonymous:2015:CIVz, author = "Anonymous", title = "Cover Image, Volume 36, Issue 11", journal = j-J-COMPUT-CHEM, volume = "36", number = "11", pages = "v--vi", day = "30", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23909", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Mar 2015", } @Article{Sala:2015:DCR, author = "Oliver Sala and Hans Peter L{\"u}thi and Antonio Togni and Marcella Iannuzzi and J{\"u}rg Hutter", title = "Dividing a complex reaction involving a hypervalent iodine reagent into three limiting mechanisms by ab initio molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "36", number = "11", pages = "785--794", day = "30", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23857", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Mar 2015", } @Article{Kuriakose:2015:CSA, author = "Nishamol Kuriakose and Kumar Vanka", title = "Can substituted allenes be highly efficient leaving groups in catalytic processes? {A} computational investigation", journal = j-J-COMPUT-CHEM, volume = "36", number = "11", pages = "795--804", day = "30", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23855", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Mar 2015", } @Article{Tam:2015:BST, author = "Nguyen Minh Tam and Tran Dieu Hang and Hung Tan Pham and Huyen Thi Nguyen and My Phuong Pham-Ho and Pablo A. Denis and Minh Tho Nguyen", title = "Bonding and singlet--triplet gap of silicon trimer: {Effects} of protonation and attachment of alkali metal cations", journal = j-J-COMPUT-CHEM, volume = "36", number = "11", pages = "805--815", day = "30", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23856", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2015", } @Article{Nemoto:2015:ISN, author = "Keisuke Nemoto and Minori Abe and Junji Seino and Masahiko Hada", title = "An ab initio study of nuclear volume effects for isotope fractionations using two-component relativistic methods", journal = j-J-COMPUT-CHEM, volume = "36", number = "11", pages = "816--820", day = "30", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23858", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2015", } @Article{Zierkiewicz:2015:TIH, author = "Wiktor Zierkiewicz and Dariusz C. Bie{\'n}ko and Danuta Michalska and Th{\'e}r{\`e}se Zeegers-Huyskens", title = "Theoretical investigation of the halogen bonded complexes between carbonyl bases and molecular chlorine", journal = j-J-COMPUT-CHEM, volume = "36", number = "11", pages = "821--832", day = "30", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23860", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Feb 2015", } @Article{Menendez:2015:OEI, author = "Marcos Men{\'e}ndez and Roberto {\'A}lvarez Boto and Evelio Francisco and {\'A}ngel Mart{\'\i}n Pend{\'a}s", title = "One-electron images in real space: Natural adaptive orbitals", journal = j-J-COMPUT-CHEM, volume = "36", number = "11", pages = "833--843", day = "30", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23861", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Feb 2015", } @Article{Zhao:2015:PRM, author = "Wen-Yang Zhao and Jie Yu and Si-Jia Ren and Xi-Guang Wei and Fang-Zhou Qiu and Peng-Hui Li and He Li and Yi-Peng Zhou and Chang-Zhen Yin and An-Pu Chen and Hao Li and Lei Zhang and Jun Zhu and Yi Ren and Kai-Chung Lau", title = "Probing the reactivity of microhydrated $ \alpha $-nucleophile in the anionic gas-phase {S$_N$} 2 reaction", journal = j-J-COMPUT-CHEM, volume = "36", number = "11", pages = "844--852", day = "30", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23862", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 Mar 2015", } @Article{Middendorf:2015:SSB, author = "Nils Middendorf and Katharina Krause and Sebastian H{\"o}fener", title = "Solvatochromic shifts of {Br$_2$} and {I$_2$} in water cages of type $ 5^{12}$, $ 5^{12}$ $ 6^2$, $ 5^{12}$ $ 6^3$, and $ 5^{12}$ $ 6^4$", journal = j-J-COMPUT-CHEM, volume = "36", number = "11", pages = "853--860", day = "30", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23863", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Feb 2015", } @Article{Domingo:2015:ERT, author = "Alex Domingo and Celestino Angeli and Coen de Graaf and Vincent Robert", title = "Electronic reorganization triggered by electron transfer: the intervalence charge transfer of a {Fe$^{3+}$ \slash Fe$^{2+}$} bimetallic complex", journal = j-J-COMPUT-CHEM, volume = "36", number = "11", pages = "861--869", day = "30", month = apr, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23871", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2015", } @Article{Anonymous:2015:CIVba, author = "Anonymous", title = "Cover Image, Volume 36, Issue 12", journal = j-J-COMPUT-CHEM, volume = "36", number = "12", pages = "i--ii", day = "5", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23916", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Apr 2015", } @Article{Anonymous:2015:CIVbb, author = "Anonymous", title = "Cover Image, Volume 36, Issue 12", journal = j-J-COMPUT-CHEM, volume = "36", number = "12", pages = "iii--iv", day = "5", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23917", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Apr 2015", } @Article{Chan:2015:TCR, author = "Bun Chan and Jong-Won Song and Yukio Kawashima and Kimihiko Hirao", title = "Toward the complete range separation of non-hybrid exchange--correlation functional", journal = j-J-COMPUT-CHEM, volume = "36", number = "12", pages = "871--877", day = "5", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23867", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2015", } @Article{Banushkina:2015:FSA, author = "Polina V. Banushkina and Sergei V. Krivov", title = "{Fep1d}: a script for the analysis of reaction coordinates", journal = j-J-COMPUT-CHEM, volume = "36", number = "12", pages = "878--882", day = "5", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23868", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2015", } @Article{Dillen:2015:TEF, author = "Jan Dillen", title = "The topology of the {Ehrenfest} force density revisited. {A} different perspective based on {Slater}-type orbitals", journal = j-J-COMPUT-CHEM, volume = "36", number = "12", pages = "883--890", day = "5", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23869", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Mar 2015", } @Article{Zhang:2015:TCS, author = "Xu Zhang and Xiaodi Yang and Hua Geng and Guangjun Nan and Xingwen Sun and Jinyang Xi and Xin Xu", title = "Theoretical comparative studies on transport properties of pentacene, pentathienoacene, and 6,13-dichloropentacene", journal = j-J-COMPUT-CHEM, volume = "36", number = "12", pages = "891--900", day = "5", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23870", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Mar 2015", } @Article{Fomin:2015:BBC, author = "Yury D. Fomin and Elena N. Tsiok and Valentin N. Ryzhov", title = "The behavior of benzene confined in a single wall carbon nanotube", journal = j-J-COMPUT-CHEM, volume = "36", number = "12", pages = "901--906", day = "5", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23872", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2015", } @Article{Chattopadhyay:2015:SSM, author = "Sudip Chattopadhyay and Rajat K. Chaudhuri and Uttam Sinha Mahapatra", title = "State-specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of {F$_2$}, {Be$_2$}, and {N$_2$}", journal = j-J-COMPUT-CHEM, volume = "36", number = "12", pages = "907--925", day = "5", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23873", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2015", } @Article{Thackston:2015:PLC, author = "Russell Thackston and Ryan C. Fortenberry", title = "The performance of low-cost commercial cloud computing as an alternative in computational chemistry", journal = j-J-COMPUT-CHEM, volume = "36", number = "12", pages = "926--933", day = "5", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23882", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Mar 2015", } @Article{Welborn:2015:WMS, author = "Matthew Welborn and Jiahao Chen and Lee-Ping Wang and Troy {Van Voorhis}", title = "Why many semiempirical molecular orbital theories fail for liquid water and how to fix them", journal = j-J-COMPUT-CHEM, volume = "36", number = "12", pages = "934--939", day = "5", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23887", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Mar 2015", } @Article{Sieradzan:2015:SNU, author = "Adam K. Sieradzan", title = "Software News and Updates: Introduction of periodic boundary conditions into {UNRES} force field", journal = j-J-COMPUT-CHEM, volume = "36", number = "12", pages = "940--946", day = "5", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23864", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Apr 9 06:35:53 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Mar 2015", } @Article{Anonymous:2015:CIVbc, author = "Anonymous", title = "Cover Image, Volume 36, Issue 13", journal = j-J-COMPUT-CHEM, volume = "36", number = "13", pages = "i--ii", day = "15", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23924", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:20 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2015", } @Article{Anonymous:2015:CIVbd, author = "Anonymous", title = "Cover Image, Volume 36, Issue 13", journal = j-J-COMPUT-CHEM, volume = "36", number = "13", pages = "iii--iv", day = "15", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23925", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:20 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2015", } @Article{Stachiewicz:2015:CGM, author = "Anna Stachiewicz and Andrzej Molski", title = "A coarse-grained {MARTINI}-like force field for {DNA} unzipping in nanopores", journal = j-J-COMPUT-CHEM, volume = "36", number = "13", pages = "947--956", day = "15", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23874", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:20 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Feb 2015", } @Article{Evarestov:2015:SCE, author = "Robert A. Evarestov and Andrej I. Panin", title = "Symmetry classification of electron and phonon states in {TiO$_2$}-based nanowires and nanotubes", journal = j-J-COMPUT-CHEM, volume = "36", number = "13", pages = "957--969", day = "15", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23875", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:20 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Mar 2015", } @Article{Panteva:2015:CST, author = "Maria T. Panteva and George M. Giambasu and Darrin M. York", title = "Comparison of structural, thermodynamic, kinetic and mass transport properties of {Mg$^{2+}$} ion models commonly used in biomolecular simulations", journal = j-J-COMPUT-CHEM, volume = "36", number = "13", pages = "970--982", day = "15", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23881", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:20 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Mar 2015", } @Article{Cardone:2015:DCN, author = "Antonio Cardone and Aaron Bornstein and Harish C. Pant and Mary Brady and Ram Sriram and Sergio A. Hassan", title = "Detection and characterization of nonspecific, sparsely populated binding modes in the early stages of complexation", journal = j-J-COMPUT-CHEM, volume = "36", number = "13", pages = "983--995", day = "15", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23883", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:20 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Mar 2015", } @Article{Krieger:2015:NWB, author = "Elmar Krieger and Gert Vriend", title = "New ways to boost molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "36", number = "13", pages = "996--1007", day = "15", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23899", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:20 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Mar 2015", } @Article{Wang:2015:BCD, author = "Yi Wang and William Yi Wang and Long-Qing Chen and Zi-Kui Liu", title = "Bonding charge density from atomic perturbations", journal = j-J-COMPUT-CHEM, volume = "36", number = "13", pages = "1008--1014", day = "15", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23880", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:20 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Mar 2015", } @Article{Vanduyfhuys:2015:SNU, author = "Louis Vanduyfhuys and Steven Vandenbrande and Toon Verstraelen and Rochus Schmid and Michel Waroquier and Veronique {Van Speybroeck}", title = "Software News and Updates: {QuickFF}: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input", journal = j-J-COMPUT-CHEM, volume = "36", number = "13", pages = "1015--1027", day = "15", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23877", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:20 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Mar 2015", } @Article{Anonymous:2015:CIVbe, author = "Anonymous", title = "Cover Image, Volume 36, Issue 14", journal = j-J-COMPUT-CHEM, volume = "36", number = "14", pages = "i--ii", day = "30", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23926", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:23 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Apr 2015", } @Article{Anonymous:2015:CIVbf, author = "Anonymous", title = "Cover Image, Volume 36, Issue 14", journal = j-J-COMPUT-CHEM, volume = "36", number = "14", pages = "iii--iv", day = "30", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23927", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:23 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Apr 2015", } @Article{Sviatenko:2015:ROP, author = "Liudmyla K. Sviatenko and Olexandr Isayev and Leonid Gorb and Frances C. Hill and Danuta Leszczynska and Jerzy Leszczynski", title = "Are the reduction and oxidation properties of nitrocompounds dissolved in water different from those produced when adsorbed on a silica surface? {A DFT M05-2X} computational study", journal = j-J-COMPUT-CHEM, volume = "36", number = "14", pages = "1029--1035", day = "30", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23878", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:23 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Mar 2015", } @Article{Li:2015:CQM, author = "Hongzhi Li and Ziyan Zhong and Lin Li and Rui Gao and Jingxia Cui and Ting Gao and Li Hong Hu and Yinghua Lu and Zhong-Min Su and Hui Li", title = "A cascaded {QSAR} model for efficient prediction of overall power conversion efficiency of all-organic dye-sensitized solar cells", journal = j-J-COMPUT-CHEM, volume = "36", number = "14", pages = "1036--1046", day = "30", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23886", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:23 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Mar 2015", } @Article{Zhou:2015:LVS, author = "Shenggao Zhou and Li-Tien Cheng and Hui Sun and Jianwei Che and Joachim Dzubiella and Bo Li and J. Andrew McCammon", title = "{LS--VISM}: a software package for analysis of biomolecular solvation", journal = j-J-COMPUT-CHEM, volume = "36", number = "14", pages = "1047--1059", day = "30", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23890", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:23 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Mar 2015", } @Article{Dash:2015:GGS, author = "Tirtharaj Dash and Prabhat K. Sahu", title = "Gradient gravitational search: an efficient metaheuristic algorithm for global optimization", journal = j-J-COMPUT-CHEM, volume = "36", number = "14", pages = "1060--1068", day = "30", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23891", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:23 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Mar 2015", } @Article{Randic:2015:PAE, author = "Milan Randi{\'c} and Tomaz Pisanski", title = "Protein alignment: Exact versus approximate. {An} illustration", journal = j-J-COMPUT-CHEM, volume = "36", number = "14", pages = "1069--1074", day = "30", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23892", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:23 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Mar 2015", } @Article{Okoshi:2015:REC, author = "Masaki Okoshi and Teruo Atsumi and Hiromi Nakai", title = "Revisiting the extrapolation of correlation energies to complete basis set limit", journal = j-J-COMPUT-CHEM, volume = "36", number = "14", pages = "1075--1082", day = "30", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23896", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:23 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Apr 2015", } @Article{Vanommeslaeghe:2015:RFM, author = "Kenno Vanommeslaeghe and Mingjun Yang and Alexander D. {MacKerell Jr.}", title = "Robustness in the fitting of molecular mechanics parameters", journal = j-J-COMPUT-CHEM, volume = "36", number = "14", pages = "1083--1101", day = "30", month = may, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23897", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:23 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Mar 2015", } @Article{Anonymous:2015:CIVbg, author = "Anonymous", title = "Cover Image, Volume 36, Issue 15", journal = j-J-COMPUT-CHEM, volume = "36", number = "15", pages = "i--ii", day = "5", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23940", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:25 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2015", } @Article{Shen:2015:ACG, author = "Hujun Shen and Yan Li and Peijun Xu and Xiaofang Li and Huiying Chu and Dinglin Zhang and Guohui Li", title = "An anisotropic coarse-grained model based on {Gay--Berne} and electric multipole potentials and its application to simulate a {DMPC} bilayer in an implicit solvent model", journal = j-J-COMPUT-CHEM, volume = "36", number = "15", pages = "1103--1113", day = "5", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23895", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:25 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Mar 2015", } @Article{Loerbroks:2015:SEM, author = "Claudia Loerbroks and Andreas Heimermann and Walter Thiel", title = "Solvents effects on the mechanism of cellulose hydrolysis: {A QM\slash MM} study", journal = j-J-COMPUT-CHEM, volume = "36", number = "15", pages = "1114--1123", day = "5", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23898", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:25 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Mar 2015", } @Article{Zalesny:2015:TAD, author = "Robert Zale{\'s}ny and Guangjun Tian and Christof H{\"a}ttig and Wojciech Bartkowiak and Hans {\AA}gren", title = "Toward assessment of density functionals for vibronic coupling in two-photon absorption: a case study of $4$-nitroaniline", journal = j-J-COMPUT-CHEM, volume = "36", number = "15", pages = "1124--1131", day = "5", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23903", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:25 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Mar 2015", } @Article{Allen:2015:DIN, author = "William J. Allen and Trent E. Balius and Sudipto Mukherjee and Scott R. Brozell and Demetri T. Moustakas and P. Therese Lang and David A. Case and Irwin D. Kuntz and Robert C. Rizzo", title = "{DOCK 6}: Impact of new features and current docking performance", journal = j-J-COMPUT-CHEM, volume = "36", number = "15", pages = "1132--1156", day = "5", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23905", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:25 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2015", } @Article{Birkholz:2015:UBG, author = "Adam B. Birkholz and H. Bernhard Schlegel", title = "Using bonding to guide transition state optimization", journal = j-J-COMPUT-CHEM, volume = "36", number = "15", pages = "1157--1166", day = "5", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23910", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:25 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Apr 2015", } @Article{deCourcy:2015:BOQ, author = "Benoit de Courcy and Etienne Derat and Jean-Philip Piquemal", title = "Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium-catalyzed reductive elimination", journal = j-J-COMPUT-CHEM, volume = "36", number = "15", pages = "1167--1175", day = "5", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23911", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:25 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Apr 2015", } @Article{Namsani:2015:IPM, author = "Sadanandam Namsani and Nisanth N. Nair and Jayant K. Singh", title = "Interaction potential models for bulk {Zns}, {Zns} nanoparticle, and {Zns} nanoparticle-{PMMA} from first principles", journal = j-J-COMPUT-CHEM, volume = "36", number = "15", pages = "1176--1186", day = "5", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23912", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed May 13 18:31:25 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Apr 2015", } @Article{Anonymous:2015:CIVbh, author = "Anonymous", title = "Cover Image, Volume 36, Issue 16", journal = j-J-COMPUT-CHEM, volume = "36", number = "16", pages = "i--ii", day = "15", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23954", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2015", } @Article{Anonymous:2015:CIVbi, author = "Anonymous", title = "Cover Image, Volume 36, Issue 16", journal = j-J-COMPUT-CHEM, volume = "36", number = "16", pages = "iii--iv", day = "15", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23955", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2015", } @Article{Gao:2015:EPC, author = "David Z. Gao and Filippo Federici Canova and Matthew B. Watkins and Alexander L. Shluger", title = "Efficient parametrization of complex molecule--surface force fields", journal = j-J-COMPUT-CHEM, volume = "36", number = "16", pages = "1187--1195", day = "15", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23904", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Apr 2015", } @Article{Ou:2015:FEC, author = "Shu-Ching Ou and Di Cui and Matthew Wezowicz and Michela Taufer and Sandeep Patel", title = "Free energetics of carbon nanotube association in aqueous inorganic {NaI} salt solutions: {Temperature} effects using all-atom molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "36", number = "16", pages = "1196--1212", day = "15", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23906", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Apr 2015", } @Article{Cazals:2015:CES, author = "Fr{\'e}d{\'e}ric Cazals and Tom Dreyfus and Dorian Mazauric and Christine-Andrea Roth and Charles H. Robert", title = "Conformational ensembles and sampled energy landscapes: Analysis and comparison", journal = j-J-COMPUT-CHEM, volume = "36", number = "16", pages = "1213--1231", day = "15", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23913", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2015", } @Article{Zhu:2015:DMM, author = "Xun Zhu and Yuriko Aoki", title = "Development of minimized mixing molecular orbital method for designing organic ferromagnets", journal = j-J-COMPUT-CHEM, volume = "36", number = "16", pages = "1232--1239", day = "15", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23915", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Apr 2015", } @Article{Nozaki:2015:EST, author = "Hiroo Nozaki and Yuji Ikeda and Kazuhide Ichikawa and Akitomo Tachibana", title = "Electronic stress tensor analysis of molecules in gas phase of {CVD} process for {GeSbTe} alloy", journal = j-J-COMPUT-CHEM, volume = "36", number = "16", pages = "1240--1251", day = "15", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23920", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2015", } @Article{Farhat:2015:ICG, author = "Ayman Farhat and Saleh N. Abdul-Al", title = "Ab initio calculations of the ground and excited states of the {ZrN} molecule including spin-orbit effects", journal = j-J-COMPUT-CHEM, volume = "36", number = "16", pages = "1252--1258", day = "15", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23921", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Apr 2015", } @Article{Jurij:2015:SNU, author = "Re{\v{s}}{\v{c}}i{\v{c}} Jurij and Linse Per", title = "Software News and Updates: {MOLSIM}: a modular molecular simulation software", journal = j-J-COMPUT-CHEM, volume = "36", number = "16", pages = "1259--1274", day = "15", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23919", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 May 2015", } @Article{Anonymous:2015:CIVbj, author = "Anonymous", title = "Cover Image, Volume 36, Issue 17", journal = j-J-COMPUT-CHEM, volume = "36", number = "17", pages = "i--ii", day = "30", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23956", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 May 2015", } @Article{Drake:2015:FFD, author = "Justin A. Drake and B. Montgomery Pettitt", title = "Force field-dependent solution properties of glycine oligomers", journal = j-J-COMPUT-CHEM, volume = "36", number = "17", pages = "1275--1285", day = "30", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23934", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 May 2015", } @Article{Koput:2015:IGS, author = "Jacek Koput", title = "Ab initio ground-state potential energy function and vibration-rotation energy levels of imidogen, {NH}", journal = j-J-COMPUT-CHEM, volume = "36", number = "17", pages = "1286--1294", day = "30", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23931", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Apr 2015", } @Article{Yuan:2015:DHH, author = "Haiyan Yuan and Jingping Zhang", title = "{[DBU-H]$^+$} and {H$_2$O} as effective catalyst form for 2,3-dihydropyrido[2,3-d]pyrimidin-4({1H})-ones: a {DFT} study", journal = j-J-COMPUT-CHEM, volume = "36", number = "17", pages = "1295--1303", day = "30", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23923", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2015", } @Article{Long:2015:GGA, author = "Thomas Long and Owen M. McDougal and Tim Andersen", title = "{GAMPMS}: {Genetic} algorithm managed peptide mutant screening", journal = j-J-COMPUT-CHEM, volume = "36", number = "17", pages = "1304--1310", day = "30", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23928", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 May 2015", } @Article{Szklarczyk:2015:PCG, author = "Oliwia M. Szklarczyk and Eirini Arvaniti and Wilfred F. van Gunsteren", title = "Polarizable coarse-grained models for molecular dynamics simulation of liquid cyclohexane", journal = j-J-COMPUT-CHEM, volume = "36", number = "17", pages = "1311--1321", day = "30", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23929", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 May 2015", } @Article{Marmitt:2015:DSI, author = "Sandro Marmitt and Paulo F. B. Gon{\c{c}}alves", title = "A {DFT} study on the insertion of {CO$_2$} into styrene oxide catalyzed by $1$-butyl-$3$-methyl-{Imidazolium} bromide ionic liquid", journal = j-J-COMPUT-CHEM, volume = "36", number = "17", pages = "1322--1333", day = "30", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23930", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 May 2015", } @Article{Tsipis:2015:EBO, author = "Athanassios C. Tsipis and Alexandros V. Stalikas", title = "Electronic, bonding, and optical properties of {$1$ d} {[CuCN]$_n$} ($ n = 1$--$ 10$) chains, {$ 24 $ d} {[Cu CN]$_n$} ($ n = 2$ -- $ 10$) nanorings, and {$3$ d} {[Cu$_n$ (CN)$_n$]$_m$ } ($ n = 4$, $ m = 2, 3$; $ n = 10$, $ m = 2$) tubes studied by {DFT \slash TD--DFT} methods", journal = j-J-COMPUT-CHEM, volume = "36", number = "17", pages = "1334--1347", day = "30", month = jun, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23932", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2015", } @Article{Anonymous:2015:CIVbk, author = "Anonymous", title = "Cover Image, Volume 36, Issue 18", journal = j-J-COMPUT-CHEM, volume = "36", number = "18", pages = "i--ii", day = "5", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23959", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jun 2015", } @Article{Anonymous:2015:CIVbl, author = "Anonymous", title = "Cover Image, Volume 36, Issue 18", journal = j-J-COMPUT-CHEM, volume = "36", number = "18", pages = "iii--iv", day = "5", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23960", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jun 2015", } @Article{Li:2015:CXH, author = "Wei Li and Yanli Zeng and Xiaoyan Li and Zheng Sun and Lingpeng Meng", title = "The competition of {Y $ \cdot $ O} and {X $ \cdot $ N} halogen bonds to enhance the group {V} {$ \sigma $}-hole interaction in the {NCY $ \cdot $ o} {PH$_3$ $ \cdot $ NCX} and {O PH$_3$ $ \cdot $ NCX $ \cdot $ NCY} ({X}, {Y F}, {Cl}, and {Br}) complexes", journal = j-J-COMPUT-CHEM, volume = "36", number = "18", pages = "1349--1358", day = "5", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23922", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Apr 2015", } @Article{Sumi:2015:SFE, author = "Tomonari Sumi and Ayori Mitsutake and Yutaka Maruyama", title = "A solvation-free-energy functional: a reference-modified density functional formulation", journal = j-J-COMPUT-CHEM, volume = "36", number = "18", pages = "1359--1369", day = "5", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23942", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See erratum \cite{Sumi:2015:ESF}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 May 2015", } @Article{Huang:2015:NAR, author = "Ming Huang and Timothy J. Giese and Darrin M. York", title = "Nucleic acid reactivity: Challenges for next-generation semiempirical quantum models", journal = j-J-COMPUT-CHEM, volume = "36", number = "18", pages = "1370--1389", day = "5", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23933", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 May 2015", } @Article{Weiss:2015:ROS, author = "Alexander K. H. Weiss and Christian Ochsenfeld", title = "A rigorous and optimized strategy for the evaluation of the {Boys} function kernel in molecular electronic structure theory", journal = j-J-COMPUT-CHEM, volume = "36", number = "18", pages = "1390--1398", day = "5", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23935", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/elefunt.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 May 2015", } @Article{Fernandes:2015:QSL, author = "Kyle D. Fernandes and C. Alicia Renison and Kevin J. Naidoo", title = "Quantum supercharger library: Hyper-parallelism of the {Hartree--Fock} method", journal = j-J-COMPUT-CHEM, volume = "36", number = "18", pages = "1399--1409", day = "5", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23936", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2015", } @Article{Renison:2015:QSL, author = "C. Alicia Renison and Kyle D. Fernandes and Kevin J. Naidoo", title = "Quantum supercharger library: {Hyper}-parallel integral derivatives algorithms for ab initio {{QM\slash} MM} dynamics", journal = j-J-COMPUT-CHEM, volume = "36", number = "18", pages = "1410--1419", day = "5", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23938", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2015", } @Article{Muller:2015:CSN, author = "Carsten M{\"u}ller and Daniel Sp{\aa}ngberg", title = "Calculation of the stability of nonperiodic solids using classical force fields and the method of increments: {N$_2$O} as an example", journal = j-J-COMPUT-CHEM, volume = "36", number = "18", pages = "1420--1427", day = "5", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23939", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2015", } @Article{Anonymous:2015:CIVbm, author = "Anonymous", title = "Cover Image, Volume 36, Issue 19", journal = j-J-COMPUT-CHEM, volume = "36", number = "19", pages = "i--ii", day = "15", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23988", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jun 2015", } @Article{Bergeler:2015:MTB, author = "Maike Bergeler and Carmen Herrmann and Markus Reiher", title = "Mode-tracking based stationary-point optimization", journal = j-J-COMPUT-CHEM, volume = "36", number = "19", pages = "1429--1438", day = "15", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23958", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jun 2015", } @Article{Demichelis:2015:FPM, author = "Raffaella Demichelis and Marco Bruno and Francesco R. Massaro and Mauro Prencipe and Marco {De La Pierre} and Fabrizio Nestola", title = "First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets", journal = j-J-COMPUT-CHEM, volume = "36", number = "19", pages = "1439--1445", day = "15", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23941", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2015", } @Article{Galvelis:2015:RSE, author = "Raimondas Galvelis and Yuji Sugita", title = "Replica state exchange metadynamics for improving the convergence of free energy estimates", journal = j-J-COMPUT-CHEM, volume = "36", number = "19", pages = "1446--1455", day = "15", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23945", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 May 2015", } @Article{Ramirez-Manzanares:2015:HAM, author = "Alonso Ramirez-Manzanares and Joaquin Pe{\~n}a and Jon M. Azpiroz and Gabriel Merino", title = "A hierarchical algorithm for molecular similarity {(H-FORMS)}", journal = j-J-COMPUT-CHEM, volume = "36", number = "19", pages = "1456--1466", day = "15", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23947", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jun 2015", } @Article{Hintze:2015:SSS, author = "Kim Julia Hintze and Arne L{\"u}tzen and Thomas Bredow", title = "Structure and stability of supramolecular crown ether complexes", journal = j-J-COMPUT-CHEM, volume = "36", number = "19", pages = "1467--1472", day = "15", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23950", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 May 2015", } @Article{Lemkul:2015:SNU, author = "Justin A. Lemkul and Beno{\^\i}t Roux and David van der Spoel and Alexander D. {MacKerell Jr.}", title = "Software News and Updates: Implementation of extended {Lagrangian} dynamics in {GROMACS} for polarizable simulations using the classical {Drude} oscillator model", journal = j-J-COMPUT-CHEM, volume = "36", number = "19", pages = "1473--1479", day = "15", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23937", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 May 2015", } @Article{Yesylevskyy:2015:SNU, author = "Semen O. Yesylevskyy", title = "Software News and Updates: {Pteros 2.0}: {Evolution} of the fast parallel molecular analysis library for {C++} and {Python}", journal = j-J-COMPUT-CHEM, volume = "36", number = "19", pages = "1480--1488", day = "15", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23943", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:35 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; https://www.math.utah.edu/pub/tex/bib/python.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2015", } @Article{Anonymous:2015:CIVbn, author = "Anonymous", title = "Cover Image, Volume 36, Issue 20", journal = j-J-COMPUT-CHEM, volume = "36", number = "20", pages = "i--ii", day = "30", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23997", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Jun 2015", } @Article{Higo:2015:VSC, author = "Junichi Higo and Bhaskar Dasgupta and Tadaaki Mashimo and Kota Kasahara and Yoshifumi Fukunishi and Haruki Nakamura", title = "Virtual-system-coupled adaptive umbrella sampling to compute free-energy landscape for flexible molecular docking", journal = j-J-COMPUT-CHEM, volume = "36", number = "20", pages = "1489--1501", day = "30", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23948", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2015", } @Article{Xia:2015:MPB, author = "Kelin Xia and Guo-Wei Wei", title = "Multidimensional persistence in biomolecular data", journal = j-J-COMPUT-CHEM, volume = "36", number = "20", pages = "1502--1520", day = "30", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23953", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 May 2015", } @Article{Grajciar:2015:LMI, author = "Luk{\'a}{\v{s}} Grajciar", title = "Low-memory iterative density fitting", journal = j-J-COMPUT-CHEM, volume = "36", number = "20", pages = "1521--1535", day = "30", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23961", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jun 2015", } @Article{Miao:2015:AMD, author = "Yinglong Miao and Ferran Feixas and Changsun Eun and J. Andrew McCammon", title = "Accelerated molecular dynamics simulations of protein folding", journal = j-J-COMPUT-CHEM, volume = "36", number = "20", pages = "1536--1549", day = "30", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23964", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jun 2015", } @Article{Dittner:2015:EGO, author = "Mark Dittner and Julian M{\"u}ller and Hasan Metin Aktulga and Bernd Hartke", title = "Efficient global optimization of reactive force-field parameters", journal = j-J-COMPUT-CHEM, volume = "36", number = "20", pages = "1550--1561", day = "30", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23966", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jun 2015", } @Article{Sahoo:2015:PLP, author = "Sudhir K. Sahoo and Nisanth N. Nair", title = "A potential with low point charges for pure siliceous zeolites", journal = j-J-COMPUT-CHEM, volume = "36", number = "20", pages = "1562--1567", day = "30", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23968", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jun 2015", } @Article{Xia:2015:SNU, author = "Bing Xia and Artem Mamonov and Seppe Leysen and Karen N. Allen and Sergei V. Strelkov and Ioannis Ch. Paschalidis and Sandor Vajda and Dima Kozakov", title = "Software News and Updates: Accounting for observed small angle {X}-ray scattering profile in the protein--protein docking server cluspro", journal = j-J-COMPUT-CHEM, volume = "36", number = "20", pages = "1568--1572", day = "30", month = jul, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23952", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Jun 2015", } @Article{Anonymous:2015:CIVbo, author = "Anonymous", title = "Cover Image, Volume 36, Issue 21", journal = j-J-COMPUT-CHEM, volume = "36", number = "21", pages = "i--ii", day = "5", month = aug, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24008", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jul 2015", } @Article{Hernandez-Lima:2015:RIC, author = "Joseelyne G. Hern{\'a}ndez-Lima and Jose E. Barquera-Lozada and Gabriel Cuevas and Fernando Cort{\'e}s-Guzm{\'a}n", title = "The role of induced current density in steroelectronic effects: {Perlin} effect", journal = j-J-COMPUT-CHEM, volume = "36", number = "21", pages = "1573--1578", day = "5", month = aug, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23965", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jun 2015", } @Article{Nunes:2015:CPC, author = "Sandra C. C. Nunes and Marie Skep{\"o} and Alberto A. C. C. Pais", title = "Confined polyelectrolytes: the complexity of a simple system", journal = j-J-COMPUT-CHEM, volume = "36", number = "21", pages = "1579--1586", day = "5", month = aug, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23969", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jun 2015", } @Article{Jensen:2015:ETS, author = "Benjamin D. Jensen and Kristopher E. Wise and Gregory M. Odegard", title = "The effect of time step, thermostat, and strain rate on {ReaxFF} simulations of mechanical failure in diamond, graphene, and carbon nanotube", journal = j-J-COMPUT-CHEM, volume = "36", number = "21", pages = "1587--1596", day = "5", month = aug, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23970", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jun 2015", } @Article{Gunera:2015:FBS, author = "Jakub Gunera and Peter Kolb", title = "Fragment-based similarity searching with infinite color space", journal = j-J-COMPUT-CHEM, volume = "36", number = "21", pages = "1597--1608", day = "5", month = aug, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23974", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Jun 2015", } @Article{Plasser:2015:SAE, author = "Felix Plasser and Benjamin Thomitzni and Stefanie A. B{\"a}ppler and Jan Wenzel and Dirk R. Rehn and Michael Wormit and Andreas Dreuw", title = "Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation", journal = j-J-COMPUT-CHEM, volume = "36", number = "21", pages = "1609--1620", day = "5", month = aug, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23975", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Jun 2015", } @Article{Vasilevskaya:2015:MPM, author = "Tatiana Vasilevskaya and Maria G. Khrenova and Alexander V. Nemukhin and Walter Thiel", title = "Mechanism of proteolysis in matrix metalloproteinase-2 revealed by {QM\slash MM} modeling", journal = j-J-COMPUT-CHEM, volume = "36", number = "21", pages = "1621--1630", day = "5", month = aug, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23977", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Jul 2015", } @Article{Martinez:2015:SNU, author = "Michael Martinez and Neil J. Bruce and Julia Romanowska and Daria B. Kokh and Musa Ozboyaci and Xiaofeng Yu and Mehmet Ali {\"O}zt{\"u}rk and Stefan Richter and Rebecca C. Wade", title = "Software News and Updates: {SDA 7}: a modular and parallel implementation of the simulation of diffusional association software", journal = j-J-COMPUT-CHEM, volume = "36", number = "21", pages = "1631--1645", day = "5", month = aug, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23971", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Jun 2015", } @Article{Anonymous:2015:CIVbp, author = "Anonymous", title = "Cover Image, Volume 36, Issue 22", journal = j-J-COMPUT-CHEM, volume = "36", number = "22", pages = "i--ii", day = "15", month = aug, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24016", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jul 2015", } @Article{Anonymous:2015:CIVbq, author = "Anonymous", title = "Cover Image, Volume 36, Issue 22", journal = j-J-COMPUT-CHEM, volume = "36", number = "22", pages = "iii--iv", day = "15", month = aug, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24017", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jul 2015", } @Article{Udagawa:2015:HDI, author = "Taro Udagawa and Masanori Tachikawa", title = "{H\slash D} isotope effect on charge-inverted hydrogen-bonded systems: Systematic classification of three different types in {H$_3$ $X$H\dottedbond $Y$H$_3$ ($X$ = C, Si, or Ge, and $Y$ = B, Al, or Ga)} with multicomponent calculation", journal = j-J-COMPUT-CHEM, volume = "36", number = "22", pages = "1647--1654", day = "15", month = aug, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23978", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jun 2015", } @Article{Tanaka:2015:TDR, author = "Yuichi Tanaka and Norio Yoshida and Haruyuki Nakano", title = "Three-dimensional reference interaction site model self-consistent field analysis of solvent and substituent effects on the absorption spectra of {Brooker}'s merocyanine", journal = j-J-COMPUT-CHEM, volume = "36", number = "22", pages = "1655--1663", day = "15", month = aug, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23980", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jul 2015", } @Article{Sun:2015:LEG, author = "Qiming Sun", title = "{Libcint}: an efficient general integral library for {Gaussian} basis functions", journal = j-J-COMPUT-CHEM, volume = "36", number = "22", pages = "1664--1671", day = "15", month = aug, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23981", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/elefunt.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jun 2015", } @Article{Rohrmuller:2015:CTT, author = "Martin Rohrm{\"u}ller and Alexander Hoffmann and Christian Thierfelder and Sonja Herres-Pawlis and Wolf Gero Schmidt", title = "The {Cu$_2$ O$_2$} torture track for a real-life system: {[Cu$_2$ (btmgp)$_2$O$_2$]$^{2+}$} oxo and peroxo species in density functional calculations", journal = j-J-COMPUT-CHEM, volume = "36", number = "22", pages = "1672--1685", day = "15", month = aug, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23983", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jul 2015", } @Article{Bieler:2015:OSF, author = "Noah S. Bieler and Philippe H. H{\"u}nenberger", title = "Orthogonal sampling in free-energy calculations of residue mutations in a tripeptide: {TI} versus {$\lambda$-LEUS}", journal = j-J-COMPUT-CHEM, volume = "36", number = "22", pages = "1686--1697", day = "15", month = aug, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23984", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jul 2015", } @Article{Stenrup:2015:CNG, author = "Michael Stenrup and Roland Lindh and Ignacio Fdez. Galv{\'a}n", title = "Constrained numerical gradients and composite gradients: Practical tools for geometry optimization and potential energy surface navigation", journal = j-J-COMPUT-CHEM, volume = "36", number = "22", pages = "1698--1708", day = "15", month = aug, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23987", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Jul 2015", } @Article{Ishikura:2015:EEN, author = "Takakazu Ishikura and Yuki Iwata and Tatsuro Hatano and Takahisa Yamato", title = "Energy exchange network of inter-residue interactions within a thermally fluctuating protein molecule: a computational study", journal = j-J-COMPUT-CHEM, volume = "36", number = "22", pages = "1709--1718", day = "15", month = aug, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23989", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jul 2015", } @Article{Anonymous:2015:CIVbr, author = "Anonymous", title = "Cover Image, Volume 36, Issue 23", journal = j-J-COMPUT-CHEM, volume = "36", number = "23", pages = "i--ii", day = "5", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24024", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jul 2015", } @Article{Zhou:2015:ABO, author = "X. W. Zhou and D. K. Ward and M. E. Foster", title = "An analytical bond-order potential for carbon", journal = j-J-COMPUT-CHEM, volume = "36", number = "23", pages = "1719--1735", day = "5", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23949", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 May 2015", } @Article{Viciano:2015:QMM, author = "Ignacio Viciano and Raquel Castillo and Sergio Mart{\'\i}", title = "{QM\slash MM} modeling of the hydroxylation of the androstenedione substrate catalyzed by cytochrome {P450} aromatase {(CYP19A1)}", journal = j-J-COMPUT-CHEM, volume = "36", number = "23", pages = "1736--1747", day = "5", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23967", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jun 2015", } @Article{Barigye:2015:MAI, author = "Stephen J. Barigye and Matheus P. Freitas", title = "Is molecular alignment an indispensable requirement in the {MIA-QSAR} method?", journal = j-J-COMPUT-CHEM, volume = "36", number = "23", pages = "1748--1755", day = "5", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23992", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Jun 2015", } @Article{Rusakov:2015:FCR, author = "Yury Yu. Rusakov and Leonid B. Krivdin", title = "Four-component relativistic {DFT} calculations of {$^{77}$Se} {NMR} chemical shifts: a gateway to a reliable computational scheme for the medium-sized organoselenium molecules", journal = j-J-COMPUT-CHEM, volume = "36", number = "23", pages = "1756--1762", day = "5", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23993", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Jul 2015", } @Article{Wang:2015:BCA, author = "Weizhou Wang and Tao Sun and Yu Zhang and Yi-Bo Wang", title = "Benchmark calculations of the adsorption of aromatic molecules on graphene", journal = j-J-COMPUT-CHEM, volume = "36", number = "23", pages = "1763--1771", day = "5", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23994", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "2 Jul 2015", } @Article{Xia:2015:LSA, author = "Junchao Xia and William F. Flynn and Emilio Gallicchio and Bin W. Zhang and Peng He and Zhiqiang Tan and Ronald M. Levy", title = "Large-scale asynchronous and distributed multidimensional replica exchange molecular simulations and efficiency analysis", journal = j-J-COMPUT-CHEM, volume = "36", number = "23", pages = "1772--1785", day = "5", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23996", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Jul 25 20:32:36 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jul 2015", } @Article{Anonymous:2015:CIVbs, author = "Anonymous", title = "Cover Image, Volume 36, Issue 24", journal = j-J-COMPUT-CHEM, volume = "36", number = "24", pages = "i--ii", day = "15", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24051", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:57 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Aug 2015", } @Article{Kazachenko:2015:AGB, author = "Sergey Kazachenko and Mark Giovinazzo and Kyle Wm. Hall and Natalie M. Cann", title = "Algorithms for {GPU}-based molecular dynamics simulations of complex fluids: Applications to water, mixtures, and liquid crystals", journal = j-J-COMPUT-CHEM, volume = "36", number = "24", pages = "1787--1804", day = "15", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24000", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:57 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jul 2015", } @Article{Hochheim:2015:AIC, author = "Manuel Hochheim and Thomas Bredow", title = "Adsorption-induced changes of intramolecular optical transitions: {PTCDA\slash NaCl} and {PTCDA\slash KCl}", journal = j-J-COMPUT-CHEM, volume = "36", number = "24", pages = "1805--1811", day = "15", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23990", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:57 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jul 2015", } @Article{Heinz:2015:TSI, author = "Norah Heinz and Michael Dolg and Albrecht Berkessel", title = "A theoretical study of imine hydrocyanation catalyzed by halogen-bonding", journal = j-J-COMPUT-CHEM, volume = "36", number = "24", pages = "1812--1817", day = "15", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23999", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:57 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jul 2015", } @Article{Thenraj:2015:CER, author = "Murugesan Thenraj and Ashoka G. Samuelson", title = "Contrasting electronic requirements for {C H} binding and {C H} activation in $ d^6 $ half-sandwich complexes of rhenium and tungsten", journal = j-J-COMPUT-CHEM, volume = "36", number = "24", pages = "1818--1830", day = "15", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24002", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:57 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jul 2015", } @Article{Otero:2015:HBI, author = "Nicol{\'a}s Otero and Christian {Van Alsenoy} and Claude Pouchan and Panaghiotis Karamanis", title = "{Hirshfeld}-based intrinsic polarizability density representations as a tool to analyze molecular polarizability", journal = j-J-COMPUT-CHEM, volume = "36", number = "24", pages = "1831--1843", day = "15", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24003", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:57 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jul 2015", } @Article{Hughes:2015:RSA, author = "Timothy J. Hughes and Salvatore Cardamone and Paul L. A. Popelier", title = "Realistic sampling of amino acid geometries for a multipolar polarizable force field", journal = j-J-COMPUT-CHEM, volume = "36", number = "24", pages = "1844--1857", day = "15", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24006", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:57 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Aug 2015", } @Article{Huang:2015:ETAa, author = "Jing Huang and Likai Du and Deping Hu and Zhenggang Lan", title = "Erratum: {Theoretical} analysis of excited states and energy transfer mechanism in conjugated dendrimers", journal = j-J-COMPUT-CHEM, volume = "36", number = "24", pages = "1858--1858", day = "15", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24005", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:57 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Huang:2015:TAE}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Jul 2015", } @Article{Anonymous:2015:CIVbt, author = "Anonymous", title = "Cover Image, Volume 36, Issue 25", journal = j-J-COMPUT-CHEM, volume = "36", number = "25", pages = "i--ii", day = "30", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24056", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:58 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Aug 2015", } @Article{Su:2015:CRS, author = "Pin-Chih Su and Cheng-Chieh Tsai and Shahila Mehboob and Kirk E. Hevener and Michael E. Johnson", title = "Comparison of radii sets, entropy, {QM} methods, and sampling on {MM--PBSA}, {MM--GBSA}, and {QM\slash MM--GBSA} ligand binding energies of {{\em F. tularensis\/}} enoyl-{ACP} reductase {(FabI)}", journal = j-J-COMPUT-CHEM, volume = "36", number = "25", pages = "1859--1873", day = "30", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24011", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:58 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2015", } @Article{Zgarbova:2015:TAD, author = "Marie Zgarbov{\'a} and Andreana M. Rosnik and F. Javier Luque and Carles Curutchet and Petr Jure{\v{c}}ka", title = "Transferability and additivity of dihedral parameters in polarizable and nonpolarizable empirical force fields", journal = j-J-COMPUT-CHEM, volume = "36", number = "25", pages = "1874--1884", day = "30", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24012", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:58 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Jul 2015", } @Article{Duan:2015:UBI, author = "Rui Duan and Raudah Lazim and Dawei Zhang", title = "Understanding the basis of {I50V}-induced affinity decrease in {HIV-1} protease via molecular dynamics simulations using polarized force field", journal = j-J-COMPUT-CHEM, volume = "36", number = "25", pages = "1885--1892", day = "30", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24020", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:58 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jul 2015", } @Article{Sanchez:2015:NQM, author = "M. Luz S{\'a}nchez and Jos{\'e} C. Corchado and M. Elena Mart{\'\i}n and Ignacio Fdez. Galv{\'a}n and Rute Barata-Morgado and Manuel A. Aguilar", title = "A new {QM\slash MM} method oriented to the study of ionic liquids", journal = j-J-COMPUT-CHEM, volume = "36", number = "25", pages = "1893--1901", day = "30", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24023", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:58 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jul 2015", } @Article{Zhang:2015:EMC, author = "Liangxiao Zhang and Peiwu Li and Jin Mao and Fei Ma and Xiaoxia Ding and Qi Zhang", title = "An enhanced {Monte Carlo} outlier detection method", journal = j-J-COMPUT-CHEM, volume = "36", number = "25", pages = "1902--1906", day = "30", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24026", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:58 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Jul 2015", } @Article{Anjos:2015:TAE, author = "Italo Curvelo Anjos and Gerd Bruno Rocha", title = "A topological assessment of the electronic structure of mesoionic compounds", journal = j-J-COMPUT-CHEM, volume = "36", number = "25", pages = "1907--1918", day = "30", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24027", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:58 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Jul 2015", } @Article{Li:2015:VWE, author = "Haisheng Li and Weiguang Chen and Xiaoyu Han and Liben Li and Qiang Sun and Zhengxiao Guo and Yu Jia", title = "{Van der Waals} Effects on semiconductor clusters", journal = j-J-COMPUT-CHEM, volume = "36", number = "25", pages = "1919--1927", day = "30", month = sep, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24028", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:58 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Aug 2015", } @Article{Anonymous:2015:CIVbu, author = "Anonymous", title = "Cover Image, Volume 36, Issue 26", journal = j-J-COMPUT-CHEM, volume = "36", number = "26", pages = "i--ii", day = "5", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24186", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:58 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Sep 2015", } @Article{Anonymous:2015:CIVbv, author = "Anonymous", title = "Cover Image, Volume 36, Issue 26", journal = j-J-COMPUT-CHEM, volume = "36", number = "26", pages = "iii--iv", day = "5", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24187", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:58 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Sep 2015", } @Article{Hitzenberger:2015:PRA, author = "Manuel Hitzenberger and Thomas S. Hofer", title = "Probing the range of applicability of structure- and energy-adjusted {QM\slash MM} link bonds", journal = j-J-COMPUT-CHEM, volume = "36", number = "26", pages = "1929--1939", day = "5", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24032", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:58 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Aug 2015", } @Article{Casassa:2015:EDA, author = "Silvia Casassa and Alessandro Erba and Jacopo Baima and Roberto Orlando", title = "Electron density analysis of large (molecular and periodic) systems: a parallel implementation", journal = j-J-COMPUT-CHEM, volume = "36", number = "26", pages = "1940--1946", day = "5", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24033", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:58 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Jul 2015", } @Article{Eller:2015:CAE, author = "Joshua J. Eller and Karen Downey", title = "Computational assessment of electron density in metallo-organic nickel pincer complexes for formation of {P C} bonds", journal = j-J-COMPUT-CHEM, volume = "36", number = "26", pages = "1947--1953", day = "5", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24034", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:58 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Aug 2015", } @Article{Ghosh:2015:RSS, author = "Anirban Ghosh and Rajat K. Chaudhuri and Sudip Chattopadhyay and Uttam Sinha Mahapatra", title = "Relativistic state-specific multireference perturbation theory incorporating improved virtual orbitals: Application to the ground state single-bond dissociation", journal = j-J-COMPUT-CHEM, volume = "36", number = "26", pages = "1954--1972", day = "5", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24037", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:58 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Aug 2015", } @Article{Afanasyeva:2015:SNU, author = "Arina Afanasyeva and Sergey Izmailov and Michel Grigoriev and Michael Petukhov", title = "Software News and Updates: {AquaBridge}: a novel method for systematic search of structural water molecules within the protein active sites", journal = j-J-COMPUT-CHEM, volume = "36", number = "26", pages = "1973--1977", day = "5", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24022", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:58 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jul 2015", } @Article{Kubar:2015:SNU, author = "Tom{\'a}{\v{s}} Kuba{\v{r}} and Kai Welke and Gerrit Groenhof", title = "Software News and Updates: New {QM\slash MM} implementation of the {DFTB3} method in the {\tt gromacs} package", journal = j-J-COMPUT-CHEM, volume = "36", number = "26", pages = "1978--1989", day = "5", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24029", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:58 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Aug 2015", } @Article{Kutzner:2015:SNU, author = "Carsten Kutzner and Szil{\'a}rd P{\'a}ll and Martin Fechner and Ansgar Esztermann and Bert L. de Groot and Helmut Grubm{\"u}ller", title = "Software News and Updates: Best bang for your buck: {GPU} nodes for {GROMACS} biomolecular simulations", journal = j-J-COMPUT-CHEM, volume = "36", number = "26", pages = "1990--2008", day = "5", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24030", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:58 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Aug 2015", } @Article{Sumi:2015:ESF, author = "Tomonari Sumi and Ayori Mitsutake and Yutaka Maruyama", title = "Erratum: {``A solvation-free-energy functional: a reference-modified density functional formulation'' [J. Comput. Chem. 2015, {\bf 36}, 1359--1369]}", journal = j-J-COMPUT-CHEM, volume = "36", number = "26", pages = "2009--2011", day = "5", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24035", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Sep 16 06:06:58 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Sumi:2015:SFE}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Jul 2015", } @Article{Anonymous:2015:CIVbw, author = "Anonymous", title = "Cover Image, Volume 36, Issue 27", journal = j-J-COMPUT-CHEM, volume = "36", number = "27", pages = "i--ii", day = "15", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24196", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Sep 2015", } @Article{Ding:2015:GNA, author = "Yun Ding and Ye Fang and Wei P. Feinstein and Jagannathan Ramanujam and David M. Koppelman and Juana Moreno and Michal Brylinski and Mark Jarrell", title = "{GeauxDock}: a novel approach for mixed-resolution ligand docking using a descriptor-based force field", journal = j-J-COMPUT-CHEM, volume = "36", number = "27", pages = "2013--2026", day = "15", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24031", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Aug 2015", } @Article{deAndrade:2015:EMR, author = "Railton Barbosa de Andrade and Ezequiel Fragoso Vieira Leit{\~a}o and Miguel Angelo Fonseca de Souza and Elizete Ventura and Silmar Andrade do Monte", title = "Effect of methylation on relative energies of tautomers and on the intramolecular proton transfer barriers of protonated nitrosamine: a {MR--CISD} study", journal = j-J-COMPUT-CHEM, volume = "36", number = "27", pages = "2027--2036", day = "15", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24007", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jul 2015", } @Article{Vyboishchikov:2015:MEE, author = "Sergei F. Vyboishchikov", title = "Modeling exact exchange potential in spherically confined atoms", journal = j-J-COMPUT-CHEM, volume = "36", number = "27", pages = "2037--2043", day = "15", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24040", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Aug 2015", } @Article{Chevrot:2015:ESM, author = "Guillaume Chevrot and Eudes Eterno Fileti and Vitaly V. Chaban", title = "Enhanced stability of the model mini-protein in amino acid ionic liquids and their aqueous solutions", journal = j-J-COMPUT-CHEM, volume = "36", number = "27", pages = "2044--2051", day = "15", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24042", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Aug 2015", } @Article{Pavlova:2015:PMA, author = "Anna Pavlova and James C. Gumbart", title = "Parametrization of macrolide antibiotics using the force field toolkit", journal = j-J-COMPUT-CHEM, volume = "36", number = "27", pages = "2052--2063", day = "15", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24043", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2015", } @Article{Vilseck:2015:ABG, author = "Jonah Z. Vilseck and Jakub Kostal and Julian Tirado-Rives and William L. Jorgensen", title = "Application of a {BOSS-Gaussian} interface for {QM\slash MM} simulations of {Henry} and methyl transfer reactions", journal = j-J-COMPUT-CHEM, volume = "36", number = "27", pages = "2064--2074", day = "15", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24045", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Aug 2015", } @Article{Fihey:2015:SDP, author = "Arnaud Fihey and Christian Hettich and J{\'e}r{\'e}my Touzeau and Fran{\c{c}}ois Maurel and Aur{\'e}lie Perrier and Christof K{\"o}hler and B{\'a}lint Aradi and Thomas Frauenheim", title = "{SCC--DFTB} parameters for simulating hybrid gold-thiolates compounds", journal = j-J-COMPUT-CHEM, volume = "36", number = "27", pages = "2075--2087", day = "15", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24046", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2015", } @Article{Anonymous:2015:CIVbx, author = "Anonymous", title = "Cover Image, Volume 36, Issue 28", journal = j-J-COMPUT-CHEM, volume = "36", number = "28", pages = "i--ii", day = "30", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24204", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Sep 2015", } @Article{Vach:2015:DIS, author = "Holger Vach and Lena V. Ivanova and Qadir K. Timerghazin and Fatme Jardali and Ha-Linh Thi Le", title = "A deeper insight into strain for the sila-bi[6]prismane ({Si$_{18}$H$_{12}$}) cluster with its endohedrally trapped silicon atom, {Si$_{19}$H$_{12}$}", journal = j-J-COMPUT-CHEM, volume = "36", number = "28", pages = "2089--2094", day = "30", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24009", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jul 2015", } @Article{Dolgonos:2015:SNS, author = "Grygoriy A. Dolgonos and Koshka Mekalka", title = "Strain in nonclassical silicon hydrides: an insight into the ``ultrastability'' of sila-bi[6]prismane {(Si$_{18}$ H$_{12}$)} cluster with the endohedrally trapped silicon atom, {Si$_{19}$ H$_{12}$}", journal = j-J-COMPUT-CHEM, volume = "36", number = "28", pages = "2095--2102", day = "30", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24014", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Jul 2015", } @Article{Orimoto:2015:EME, author = "Yuuichi Orimoto and Kai Liu and Yuriko Aoki", title = "Elongation method for electronic structure calculations of random {DNA} sequences", journal = j-J-COMPUT-CHEM, volume = "36", number = "28", pages = "2103--2113", day = "30", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24047", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Sep 2015", } @Article{Genheden:2015:BAA, author = "Samuel Genheden and Ulf Ryde and P{\"a}r S{\"o}derhjelm", title = "Binding affinities by alchemical perturbation using {{QM\slash} MM} with a large {QM} system and polarizable {MM} model", journal = j-J-COMPUT-CHEM, volume = "36", number = "28", pages = "2114--2124", day = "30", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24048", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2015", } @Article{Santiago:2015:NDF, author = "R{\'e}gis Tadeu Santiago and Roberto Luiz Andrade Haiduke", title = "New density functional parameterizations to accurate calculations of electric field gradient variations among compounds", journal = j-J-COMPUT-CHEM, volume = "36", number = "28", pages = "2125--2130", day = "30", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24052", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Aug 2015", } @Article{Ryzhikov:2015:SSR, author = "Maxim R. Ryzhikov and Vladimir A. Slepkov and Svetlana G. Kozlova and Svyatoslav P. Gabuda and Vladimir E. Fedorov", title = "Solid-state reaction as a mechanism of {1T $ \leftrightarrow $ 2H} transformation in {MoS$_2$} monolayers", journal = j-J-COMPUT-CHEM, volume = "36", number = "28", pages = "2131--2134", day = "30", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24188", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Sep 2015", } @Article{Lamsabhi:2015:EIT, author = "Al Mokhtar Lamsabhi and Soledad Guti{\'e}rrez-Oliva and Otilia M{\'o} and Alejandro Toro-Labb{\'e} and Manuel Y{\'a}{\~n}ez", title = "Effects of the ionization in the tautomerism of uracil: a reaction electronic flux perspective", journal = j-J-COMPUT-CHEM, volume = "36", number = "28", pages = "2135--2145", day = "30", month = oct, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24054", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Aug 2015", } @Article{Anonymous:2015:CIVby, author = "Anonymous", title = "Cover Image, Volume 36, Issue 29", journal = j-J-COMPUT-CHEM, volume = "36", number = "29", pages = "i--ii", day = "5", month = nov, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24220", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Sep 2015", } @Article{Sakalli:2015:PPS, author = "Ilkay Sakalli and Ernst-Walter Knapp", title = "{pK$_A$} in proteins solving the {Poisson--Boltzmann} equation with finite elements", journal = j-J-COMPUT-CHEM, volume = "36", number = "29", pages = "2147--2157", day = "5", month = nov, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24053", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Aug 2015", } @Article{Aidas:2015:AAP, author = "Kestutis Aidas and Kiril Lanevskij and Rytis Kubilius and Liutauras Juska and Daumantas Petkevicius and Pranas Japertas", title = "Aqueous acidities of primary benzenesulfonamides: Quantum chemical predictions based on density functional theory and {SMD}", journal = j-J-COMPUT-CHEM, volume = "36", number = "29", pages = "2158--2167", day = "5", month = nov, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23998", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jul 2015", } @Article{Pan:2015:CCS, author = "Sudip Pan and Ashutosh Gupta and Ranajit Saha and Gabriel Merino and Pratim K. Chattaraj", title = "A coupled-cluster study on the noble gas binding ability of metal cyanides versus metal halides (metal = {Cu}, {Ag}, {Au})", journal = j-J-COMPUT-CHEM, volume = "36", number = "29", pages = "2168--2176", day = "5", month = nov, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24190", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Sep 2015", } @Article{Mondal:2015:DEO, author = "Krishnakanta Mondal and Arup Banerjee and Alessandro Fortunelli and Tapan K. Ghanty", title = "Does enhanced oxygen activation always facilitate {CO} oxidation on gold clusters?", journal = j-J-COMPUT-CHEM, volume = "36", number = "29", pages = "2177--2187", day = "5", month = nov, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24194", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Sep 2015", } @Article{Partovi-Azar:2015:EFC, author = "Pouya Partovi-Azar and Thomas D. K{\"u}hne", title = "Efficient ``On-the-Fly'' calculation of {Raman} Spectra from Ab-Initio molecular dynamics: Application to hydrophobic\slash hydrophilic solutes in bulk water", journal = j-J-COMPUT-CHEM, volume = "36", number = "29", pages = "2188--2192", day = "5", month = nov, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24198", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Sep 2015", } @Article{Gapurenko:2015:GCG, author = "Olga A. Gapurenko and Andrey G. Starikov and Ruslan M. Minyaev and Vladimir I. Minkin", title = "Germanium, carbon-germanium, and silicon-germanium triangulenes", journal = j-J-COMPUT-CHEM, volume = "36", number = "29", pages = "2193--2199", day = "5", month = nov, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24199", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Sep 2015", } @Article{Sibaev:2015:SNU, author = "Marat Sibaev and Deborah L. Crittenden", title = "Software News and Updates: The {PyPES} library of high quality semi-global potential energy surfaces", journal = j-J-COMPUT-CHEM, volume = "36", number = "29", pages = "2200--2207", day = "5", month = nov, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24192", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Sep 2015", } @Article{Huang:2015:ETAb, author = "Jing Huang and Likai Du and Deping Hu and Zhenggang Lan", title = "Erratum: {Theoretical} analysis of excited states and energy transfer mechanism in conjugated dendrimers", journal = j-J-COMPUT-CHEM, volume = "36", number = "29", pages = "2208--2208", day = "5", month = nov, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24041", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:00 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Huang:2015:ETAa}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 Sep 2015", } @Article{Anonymous:2015:CIVbz, author = "Anonymous", title = "Cover Image, Volume 36, Issue 30", journal = j-J-COMPUT-CHEM, volume = "36", number = "30", pages = "i--ii", day = "15", month = nov, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24238", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:01 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Oct 2015", } @Article{Anonymous:2015:CIVca, author = "Anonymous", title = "Cover Image, Volume 36, Issue 30", journal = j-J-COMPUT-CHEM, volume = "36", number = "30", pages = "iii--iv", day = "15", month = nov, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24239", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:01 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Oct 2015", } @Article{Otsuka:2015:AAB, author = "Takao Otsuka and Noriaki Okimoto and Makoto Taiji", title = "Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method", journal = j-J-COMPUT-CHEM, volume = "36", number = "30", pages = "2209--2218", day = "15", month = nov, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24055", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:01 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Sep 2015", } @Article{Koput:2015:ISC, author = "Jacek Koput", title = "Ab Initio spectroscopic characterization of borane, {BH}, in its {X $^1 \Sigma^+$} electronic state", journal = j-J-COMPUT-CHEM, volume = "36", number = "30", pages = "2219--2227", day = "15", month = nov, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24200", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:01 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Oct 2015", } @Article{Gong:2015:TVH, author = "Wenjing Gong and Ruibo Wu and Yingkai Zhang", title = "Thiol versus hydroxamate as zinc binding group in {HDAC} inhibition: An Ab initio {QM\slash MM} molecular dynamics study", journal = j-J-COMPUT-CHEM, volume = "36", number = "30", pages = "2228--2235", day = "15", month = nov, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24203", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:01 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Oct 2015", } @Article{Neumann:2015:MMA, author = "Tobias Neumann and Denis Danilov and Wolfgang Wenzel", title = "Multiparticle moves in acceptance rate optimized {Monte Carlo}", journal = j-J-COMPUT-CHEM, volume = "36", number = "30", pages = "2236--2245", day = "15", month = nov, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24205", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:01 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Oct 2015", } @Article{Cammi:2015:NEP, author = "Roberto Cammi", title = "A new extension of the polarizable continuum model: Toward a quantum chemical description of chemical reactions at extreme high pressure", journal = j-J-COMPUT-CHEM, volume = "36", number = "30", pages = "2246--2259", day = "15", month = nov, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24206", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:01 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Oct 2015", } @Article{Modesto-Costa:2015:WSE, author = "Lucas Modesto-Costa and Elmar Uhl and Itamar Borges Jr", title = "Water solvent effects using continuum and discrete models: the nitromethane molecule, {CH$_3$ NO$_2$}", journal = j-J-COMPUT-CHEM, volume = "36", number = "30", pages = "2260--2269", day = "15", month = nov, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24208", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:01 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Oct 2015", } @Article{Anonymous:2015:ECG, author = "Anonymous", title = "Erratum to {Csonka, G. I., Nguyen, N. A., \& Kolossv{\'a}ry, I. (1997). Simple tests for density functional methods. Journal of Computational Chemistry, 18 (12), 1534--1545. (DOI: \url{c7rfjv})}", journal = j-J-COMPUT-CHEM, volume = "36", number = "30", pages = "2270--2270", day = "15", month = nov, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/c7rfjv", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 25 07:42:01 MDT 2015", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Csonka:1997:STD}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Oct 2015", xxDOI = "https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1534::AID-JCC10>3.0.CO%3B2-K", xxtitle = "Erratum to {Csonka, G. I., Nguyen, N. A., \& Kolossv{\'a}ry, I. (1997). Simple tests for density functional methods. Journal of Computational Chemistry, 18 (12), 1534--1545. (DOI: \url{10.1002/(SICI)1096-987X(199709)18:12<1534::AID-JCC10>3.0.CO;2-K})}", } @Article{Anonymous:2015:CIVcb, author = "Anonymous", title = "Cover Image, Volume 36, Issue 31", journal = j-J-COMPUT-CHEM, volume = "36", number = "31", pages = "i--ii", day = "5", month = dec, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24246", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Oct 2015", } @Article{Anonymous:2015:CIVcc, author = "Anonymous", title = "Cover Image, Volume 36, Issue 31", journal = j-J-COMPUT-CHEM, volume = "36", number = "31", pages = "iii--iv", day = "5", month = dec, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24247", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Oct 2015", } @Article{Anonymous:2015:CIVcd, author = "Anonymous", title = "Cover Image, Volume 36, Issue 31", journal = j-J-COMPUT-CHEM, volume = "36", number = "31", pages = "v--vi", day = "5", month = dec, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24251", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Oct 2015", } @Article{Carnimeo:2015:AGM, author = "Ivan Carnimeo and Chiara Cappelli and Vincenzo Barone", title = "Analytical gradients for {MP2}, double hybrid functionals, and {TD-DFT} with polarizable embedding described by fluctuating charges", journal = j-J-COMPUT-CHEM, volume = "36", number = "31", pages = "2271--2290", day = "5", month = dec, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24195", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Sep 2015", } @Article{Bartolomei:2015:LES, author = "M. Bartolomei and F. Pirani and J. M. C. Marques", title = "Low-energy structures of benzene clusters with a novel accurate potential surface", journal = j-J-COMPUT-CHEM, volume = "36", number = "31", pages = "2291--2301", day = "5", month = dec, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24201", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 Sep 2015", } @Article{Fraenkel:2015:ISL, author = "Dan Fraenkel", title = "Ion strength limit of computed excess functions based on the linearized {Poisson--Boltzmann} equation", journal = j-J-COMPUT-CHEM, volume = "36", number = "31", pages = "2302--2316", day = "5", month = dec, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24209", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See erratum \cite{Fraenkel:2016:ECI}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Oct 2015", } @Article{Fan:2015:DDS, author = "Guo-Liang Fan and Xiao-Yan Zhang and Yan-Ling Liu and Yi Nang and Hui Wang", title = "{DSPMP}: Discriminating secretory proteins of malaria parasite by hybridizing different descriptors of {Chou}'s pseudo amino acid patterns", journal = j-J-COMPUT-CHEM, volume = "36", number = "31", pages = "2317--2327", day = "5", month = dec, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24210", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Oct 2015", } @Article{Varadwaj:2015:HTM, author = "Pradeep R. Varadwaj and Arpita Varadwaj and Bih-Yaw Jin", title = "Hexahalogenated and their mixed benzene derivatives as prototypes for the understanding of halogen$ \cdots $ halogen intramolecular interactions: {New} insights from combined {DFT}, {QTAIM-}, and {RDG}-based {NCI} analyses", journal = j-J-COMPUT-CHEM, volume = "36", number = "31", pages = "2328--2343", day = "5", month = dec, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24211", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Oct 2015", } @Article{Mori:2015:STB, author = "Yoshiharu Mori and Hisashi Okumura", title = "Simulated tempering based on global balance or detailed balance conditions: {Suwa--Todo}, heat bath, and {Metropolis} algorithms", journal = j-J-COMPUT-CHEM, volume = "36", number = "31", pages = "2344--2349", day = "5", month = dec, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24213", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Oct 2015", } @Article{Kumar:2015:SNU, author = "Anmol Kumar and Sachin D. Yeole and Shridhar R. Gadre and Rafael L{\'o}pez and Jaime F. Rico and Guillermo Ram{\'\i}rez and Ignacio Ema and David Zorrilla", title = "Software News and Updates: {DAMQT 2.1.0}: a new version of the {DAMQT} package enabled with the topographical analysis of electron density and electrostatic potential in molecules", journal = j-J-COMPUT-CHEM, volume = "36", number = "31", pages = "2350--2359", day = "5", month = dec, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24212", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Oct 2015", } @Article{Anonymous:2015:CIVce, author = "Anonymous", title = "Cover Image, Volume 36, Issue 32", journal = j-J-COMPUT-CHEM, volume = "36", number = "32", pages = "i--ii", day = "15", month = dec, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24258", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Nov 2015", } @Article{Cardamone:2015:PCD, author = "Salvatore Cardamone and Paul L. A. Popelier", title = "Prediction of conformationally dependent atomic multipole moments in carbohydrates", journal = j-J-COMPUT-CHEM, volume = "36", number = "32", pages = "2361--2373", day = "15", month = dec, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24215", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Nov 2015", } @Article{Li:2015:CCI, author = "Yuanyuan Li and Li Wang and Xugeng Guo and Jinglai Zhang", title = "A {CASSCF\slash CASPT2} insight into excited-state intramolecular proton transfer of four imidazole derivatives", journal = j-J-COMPUT-CHEM, volume = "36", number = "32", pages = "2374--2380", day = "15", month = dec, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24216", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Oct 2015", } @Article{Petukh:2015:SIS, author = "Marharyta Petukh and Min Zhang and Emil Alexov", title = "Statistical investigation of surface bound ions and further development of {BION} server to include {pH} and salt dependence", journal = j-J-COMPUT-CHEM, volume = "36", number = "32", pages = "2381--2393", day = "15", month = dec, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24218", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Oct 2015", } @Article{Hellstrom:2015:TDE, author = "Matti Hellstr{\"o}m and Daniel Sp{\aa}ngberg and Kersti Hermansson", title = "Treatment of delocalized electron transfer in periodic and embedded cluster {DFT} calculations: the case of {Cu} on {ZnO} (10$ \bar 1 $0)", journal = j-J-COMPUT-CHEM, volume = "36", number = "32", pages = "2394--2405", day = "15", month = dec, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24219", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Nov 2015", } @Article{Nozawa:2015:CAP, author = "Takuma Nozawa and Kazuaki Z. Takahashi and Tetsu Narumi and Kenji Yasuoka", title = "Comparison of the accuracy of periodic reaction field methods in molecular dynamics simulations of a model liquid crystal system", journal = j-J-COMPUT-CHEM, volume = "36", number = "32", pages = "2406--2411", day = "15", month = dec, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24222", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Nov 2015", } @Article{Yourdkhani:2015:IBT, author = "Sirous Yourdkhani and Tatiana Korona and Nasser L. Hadipour", title = "Interplay between tetrel and triel bonds in {RC$_6$H$_4$CN$ \cdot $MF$_3$ CN$ \cdot $BX$_3$} complexes: a combined symmetry-adapted perturbation theory, {M{\o}ller--Plesset}, and quantum theory of atoms-in-molecules study", journal = j-J-COMPUT-CHEM, volume = "36", number = "32", pages = "2412--2428", day = "15", month = dec, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24226", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Oct 2015", } @Article{Sanchez-Flores:2015:EPA, author = "Eric Iv{\'a}n S{\'a}nchez-Flores and Rodrigo Ch{\'a}vez-Calvillo and Todd A. Keith and Gabriel Cuevas and Tom{\'a}s Rocha-Rinza and Fernando Cort{\'e}s-Guzm{\'a}n", title = "Erratum: {Properties of atoms in electronically excited molecules within the formalism of TDDFT [J. Comput Chem. 2014, {\bf 35}, 820--828]}", journal = j-J-COMPUT-CHEM, volume = "36", number = "32", pages = "2429--2429", day = "15", month = dec, year = "2015", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24224", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Sanchez-Flores:2014:PAE}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Oct 2015", } @Article{Anonymous:2016:CIVa, author = "Anonymous", title = "Cover Image, Volume 37, Issue 1", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "i--i", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24261", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Nov 2015", } @Article{Anonymous:2016:CIVb, author = "Anonymous", title = "Cover Image, Volume 37, Issue 1", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "ii--ii", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24262", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Nov 2015", } @Article{Anonymous:2016:CIVc, author = "Anonymous", title = "Cover Image, Volume 37, Issue 1", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "iii--iii", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24263", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Nov 2015", } @Article{Anonymous:2016:IICa, author = "Anonymous", title = "Issue Information --- Coming Soon, Volume 37, Issue 1", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "1--1", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24121", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Nov 2015", } @Article{Anonymous:2016:IICb, author = "Anonymous", title = "Issue Information --- Copyright, Volume 37, Issue 1", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "2--2", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24124", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Nov 2015", } @Article{Anonymous:2016:IIEa, author = "Anonymous", title = "Issue Information -- {Editorial Board}, Volume 37, Issue 1", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "3--3", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24123", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Nov 2015", } @Article{Anonymous:2016:IITa, author = "Anonymous", title = "Issue Information --- Table of Contents Volume 37, Issue 1", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "4--8", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24122", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Nov 2015", } @Article{Anonymous:2016:EPR, author = "Anonymous", title = "Editorial: {Paul Von Ragu{\'e} Schleyer} (1930--2014)", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "9--9", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24240", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Oct 2015", } @Article{Wirz:2016:SFG, author = "Lukas N. Wirz and Ralf Tonner and Andreas Hermann and Rebecca Sure and Peter Schwerdtfeger", title = "From small fullerenes to the graphene limit: a harmonic force-field method for fullerenes and a comparison to density functional calculations for {Goldberg--Coxeter} fullerenes up to {C$_{980}$}", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "10--17", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23894", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Mar 2015", } @Article{Achazi:2016:TEI, author = "Andreas J. Achazi and Larissa K. S. von Krbek and Christoph A. Schalley and Beate Paulus", title = "Theoretical and experimental investigation of crown\slash ammonium complexes in solution", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "18--24", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23914", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Apr 2015", } @Article{Cormanich:2016:IIC, author = "Rodrigo A. Cormanich and Roberto Rittner and David O'Hagan and Michael B{\"u}hl", title = "Inter- and intramolecular {CF$ \cdots $C\doublebond O} interactions on aliphatic and cyclohexane carbonyl derivatives", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "25--33", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23918", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Apr 2015", } @Article{Wang:2016:ODN, author = "Changwei Wang and Liangyu Guan and David Danovich and Sason Shaik and Yirong Mo", title = "The origins of the directionality of noncovalent intermolecular interactions", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "34--45", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23946", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 May 2015", } @Article{Zhou:2016:NIC, author = "Yunfei Zhou and Xiaoguang Bao and Weston Thatcher Borden", title = "Nucleus-independent chemical shift analysis of the electronic states of the {(CO)$_4$}, {(CS)$_4$}, and {(CSe)$_4$} molecules", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "46--48", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23962", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "8 Jun 2015", } @Article{Karton:2016:HFP, author = "Amir Karton and Peter R. Schreiner and Jan M. L. Martin", title = "Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "49--58", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23963", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Jun 2015", } @Article{Anand:2016:HBA, author = "Megha Anand and Israel Fern{\'a}ndez and Henry F. {Schaefer III} and Judy I-Chia Wu", title = "Hydrogen bond--aromaticity cooperativity in self-assembling $4$-pyridone chains", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "59--63", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23976", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Jun 2015", } @Article{Lupan:2016:MEI, author = "Alexandru Lupan and R. Bruce King", title = "Molybdatricarbaboranes as examples of isocloso metallaborane deltahedra with three carbon vertices", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "64--69", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23995", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jul 2015", } @Article{Olah:2016:IGC, author = "George A. Olah and G. K. Surya Prakash and Golam Rasul", title = "Ab initio \slash {GIAO-CCSD(T)$^{13}$} {C} {NMR} study of the rearrangement and dynamic aspects of rapidly equilibrating tertiary carbocations, {C$_6$H$_{13}^+$} and {C$_7$H$_{15}^+$}", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "70--77", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24019", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Jul 2015", } @Article{Carbo-Dorca:2016:AQM, author = "Ramon Carb{\'o}-Dorca", title = "Aromaticity, quantum multimolecular polyhedra, and quantum {QSPR} fundamental equation", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "78--82", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24021", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Aug 2015", } @Article{Petraglia:2016:BSS, author = "Riccardo Petraglia and Adrien Nicola{\"\i} and Matthew D. Wodrich and Michele Ceriotti and Clemence Corminboeuf", title = "Beyond static structures: Putting forth {REMD} as a tool to solve problems in computational organic chemistry", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "83--92", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24025", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Jul 2015", } @Article{Kaupp:2016:ETP, author = "Martin Kaupp and Simon G{\"u}ckel and Manuel Renz and Sascha Klawohn and Kolja Theilacker and Matthias Parthey and Christoph Lambert", title = "Electron transfer pathways in mixed-valence paracyclophane-bridged bis-triarylamine radical cations", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "93--102", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24038", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Aug 2015", } @Article{Yu:2016:DAS, author = "Xiaohu Yu and Artem R. Oganov and Ivan A. Popov and Alexander I. Boldyrev", title = "{d-AO} spherical aromaticity in {Ce$_6$O$_8$}", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "103--109", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24049", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Aug 2015", } @Article{Edel:2016:IFP, author = "Klara Edel and Reinhold F. Fink and Holger F. Bettinger", title = "Isomerization and fragmentation pathways of 1,2-azaborine", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "110--116", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24189", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Sep 2015", } @Article{Levandowski:2016:SHA, author = "Brian J. Levandowski and Lufeng Zou and K. N. Houk", title = "{Schleyer} hyperconjugative aromaticity and {Diels--Alder} reactivity of $5$-substituted cyclopentadienes", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "117--123", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24191", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Oct 2015", } @Article{Lii:2016:CMM, author = "Jenn-Huei Lii and Norman L. Allinger and Ching-Han Hu and Henry F. {Schaefer III}", title = "Catenanes: a molecular mechanics analysis of the {(C$_{13}$H$_{26}$)$_2$} Structure {13-13 D2}", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "124--129", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24193", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Oct 2015", } @Article{Kraka:2016:REB, author = "Elfi Kraka and Dani Setiawan and Dieter Cremer", title = "Re-evaluation of the bond length--bond strength rule: the stronger bond is not always the shorter bond", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "130--142", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24207", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Oct 2015", } @Article{Matta:2016:BMR, author = "Ch{\'e}rif F. Matta and Seyed Abdolreza Sadjadi and Dale A. Braden and Gernot Frenking", title = "The barrier to the methyl rotation in Cis-$2$-butene and its isomerization energy to Trans-$2$-butene, revisited", journal = j-J-COMPUT-CHEM, volume = "37", number = "1", pages = "143--154", day = "5", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24223", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:54 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Nov 2015", } @Article{Anonymous:2016:CIVd, author = "Anonymous", title = "Cover Image, Volume 37, Issue 2", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "i--i", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24269", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2015", } @Article{Anonymous:2016:CIVe, author = "Anonymous", title = "Cover Image, Volume 37, Issue 2", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "ii--ii", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24270", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2015", } @Article{Anonymous:2016:IICc, author = "Anonymous", title = "Issue Information --- Coming Soon, Volume 37, Issue 2", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "155--155", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24057", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2015", } @Article{Anonymous:2016:IICd, author = "Anonymous", title = "Issue Information --- Copyright, Volume 37, Issue 2", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "156--156", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24060", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2015", } @Article{Anonymous:2016:IIEb, author = "Anonymous", title = "Issue Information --- {Editorial Board}, Volume 37, Issue 2", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "157--157", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24059", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2015", } @Article{Anonymous:2016:IITb, author = "Anonymous", title = "Issue Information --- Table of Contents, Volume 37, Issue 2", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "158--161", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24058", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2015", } @Article{Mendoza-Cortes:2016:PCP, author = "Jose L. Mendoza-Cortes and Qi An and William A. {Goddard III} and Caichao Ye and Sergey Zybin", title = "Prediction of the crystal packing of di-tetrazine-tetroxide {(DTTO)} energetic material", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "163--167", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23893", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 Mar 2015", } @Article{Jiao:2016:CCS, author = "Haijun Jiao and Kathrin Junge and Elisabetta Alberico and Matthias Beller", title = "A comparative computationally study about the defined {m(II)} pincer hydrogenation catalysts (m = FE, Ru, Os)", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "168--176", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23944", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 May 2015", } @Article{Li:2016:RBB, author = "Guoliang Li and Hui Wang and Qian-Shu Li and Yaoming Xie and Henry F. {Schaefer III}", title = "The Reaction between Bromine and the Water Dimer and the Highly Exothermic Reverse Reaction", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "177--182", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23951", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "4 Jun 2015", } @Article{Chan:2016:IPM, author = "Bun Chan and Lars Goerigk and Leo Radom", title = "On the inclusion of post-{MP2} contributions to double-Hybrid density functionals", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "183--193", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23972", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Jul 2015", } @Article{Rehman:2016:SS, author = "Habib U. Rehman and Nida A. McKee and Michael L. McKee", title = "{Saturn} Systems", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "194--209", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23979", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Jun 2015", } @Article{Shernyukov:2016:NBB, author = "Andrey V. Shernyukov and Alexander M. Genaev and George E. Salnikov and Henry S. Rzepa and Vyacheslav G. Shubin", title = "Noncatalytic bromination of benzene: a combined computational and experimental study", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "210--225", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23985", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Jul 2015", } @Article{Pan:2016:SSN, author = "Sudip Pan and Diego Moreno and Sreyan Ghosh and Pratim K. Chattaraj and Gabriel Merino", title = "Structure and stability of noble gas bound {EX$_3^+$} compounds {(E = C, Ge, Sn, Pb; X = H, F, Cl, Br)}", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "226--236", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23986", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "1 Jul 2015", } @Article{Landis:2016:ERH, author = "C. R. Landis and F. Weinhold", title = "$ 18$-electron rule and the 3c/4e hyperbonding saturation limit", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "237--241", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24001", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 Nov 2015", } @Article{Ehara:2016:PCS, author = "Masahiro Ehara and Ryoichi Fukuda and Thomas Sommerfeld", title = "Projected {CAP\slash SAC-CI} method with smooth {Voronoi} potential for calculating resonance states", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "242--249", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24010", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Jul 2015", } @Article{Wang:2016:BAS, author = "Hongyan Wang and Hui Wang and R. Bruce King and Henry F. {Schaefer III}", title = "Bis(azulene) ``submarine'' metal dimer sandwich compounds {(C$_{10}$H$_8$)$_2$ M$_2$ (M = Ti, V, Cr, Mn, Fe, Co, Ni)}: Parallel and opposed orientations", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "250--260", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24013", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jul 2015", } @Article{Zhao:2016:LPT, author = "Xue-Feng Zhao and Haixia Li and Cai-Xia Yuan and Yan-Qin Li and Yan-Bo Wu and Zhi-Xiang Wang", title = "Linear, planar, and tubular molecular structures constructed by double planar tetracoordinate carbon {D$_{2h}$ C$_2$ (BeH)$_4$} species via hydrogen-bridged {BeH$_2$Be} bonds", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "261--269", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24018", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 Jul 2015", } @Article{Joy:2016:CXZ, author = "Jyothish Joy and Anex Jose and Eluvathingal D. Jemmis", title = "Continuum in the {X--Z---Y} weak bonds: {Z} = main group elements", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "270--279", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24036", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2015", } @Article{Heggen:2016:CUH, author = "Berit Heggen and Mahendra Patil and Walter Thiel", title = "Cyclization of an $ \alpha $, $ \beta $-Unsaturated hydrazone catalyzed by a {BINOL}-phosphoric acid: Pericyclic or not?", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "280--285", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24044", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Sep 2015", } @Article{Sengupta:2016:BBA, author = "Arkajyoti Sengupta and Raghunath O. Ramabhadran and Krishnan Raghavachari", title = "Breaking a bottleneck: Accurate extrapolation to ``gold standard'' {CCSD(T)} energies for large open shell organic radicals at reduced computational cost", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "286--295", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24050", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Aug 2015", } @Article{Zhao:2016:CDO, author = "Xue-Feng Zhao and Cai-Xia Yuan and Xiang Wang and Jia-Jia Li and Yan-Bo Wu and Xiaotai Wang", title = "Computational design of organometallic oligomers featuring 1,3-metal-carbon bonding and planar tetracoordinate carbon atoms", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "296--303", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24185", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 Sep 2015", } @Article{Mulder:2016:SEO, author = "Joshua R. Mulder and C{\'e}lia Fonseca Guerra and J. Chris Slootweg and Koop Lammertsma and F. Matthias Bickelhaupt", title = "Substituent effects on the optical properties of naphthalenediimides: a frontier orbital analysis across the periodic table", journal = j-J-COMPUT-CHEM, volume = "37", number = "2", pages = "304--313", day = "15", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24197", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Oct 2015", } @Article{Anonymous:2016:CIVf, author = "Anonymous", title = "Cover Image, Volume 37, Issue 3", journal = j-J-COMPUT-CHEM, volume = "37", number = "3", pages = "i--i", day = "30", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24278", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Dec 2015", } @Article{Anonymous:2016:CIVg, author = "Anonymous", title = "Cover Image, Volume 37, Issue 3", journal = j-J-COMPUT-CHEM, volume = "37", number = "3", pages = "ii--ii", day = "30", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24279", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Dec 2015", } @Article{Anonymous:2016:IICe, author = "Anonymous", title = "Issue Information --- Coming Soon, Volume 37, Issue 3", journal = j-J-COMPUT-CHEM, volume = "37", number = "3", pages = "315--315", day = "30", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24125", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Dec 2015", } @Article{Anonymous:2016:IICf, author = "Anonymous", title = "Issue Information --- Copyright, Volume 37, Issue 3", journal = j-J-COMPUT-CHEM, volume = "37", number = "3", pages = "316--316", day = "30", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24128", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Dec 2015", } @Article{Anonymous:2016:IIEc, author = "Anonymous", title = "Issue Information --- {Editorial Board}, Volume 37, Issue 3", journal = j-J-COMPUT-CHEM, volume = "37", number = "3", pages = "317--317", day = "30", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24127", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Dec 2015", } @Article{Anonymous:2016:IITc, author = "Anonymous", title = "Issue Information --- Table of Contents, Volume 37, Issue 3", journal = j-J-COMPUT-CHEM, volume = "37", number = "3", pages = "318--319", day = "30", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24126", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Dec 2015", } @Article{Jin:2016:SCF, author = "Yingdi Jin and Neil Qiang Su and Xin Xu and Hao Hu", title = "Self-consistent field for fragmented quantum mechanical model of large molecular systems", journal = j-J-COMPUT-CHEM, volume = "37", number = "3", pages = "321--326", day = "30", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24252", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2015", } @Article{Arifin:2016:GTH, author = "Arifin and Maneeporn Puripat and Daisuke Yokogawa and Vudhichai Parasuk and Stephan Irle", title = "Glucose transformation to $5$-hydroxymethylfurfural in acidic ionic liquid: a quantum mechanical study", journal = j-J-COMPUT-CHEM, volume = "37", number = "3", pages = "327--335", day = "30", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24214", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 Oct 2015", } @Article{Rao:2016:DNC, author = "Li Rao and Bo Chi and Yanliang Ren and Yongjian Li and Xin Xu and Jian Wan", title = "{DOX}: a new computational protocol for accurate prediction of the protein--ligand binding structures", journal = j-J-COMPUT-CHEM, volume = "37", number = "3", pages = "336--344", day = "30", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24217", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Oct 2015", } @Article{Yildiz:2016:AEK, author = "Dilan Yildiz and U{\u{g}}ur Bozkaya", title = "Assessment of the extended {Koopmans}' theorem for the chemical reactivity: Accurate computations of chemical potentials, chemical hardnesses, and electrophilicity indices", journal = j-J-COMPUT-CHEM, volume = "37", number = "3", pages = "345--353", day = "30", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24225", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 Oct 2015", } @Article{Plazinski:2016:RGF, author = "Wojciech Plazinski and Alice Lonardi and Philippe H. H{\"u}nenberger", title = "Revision of the {GROMOS 56A6$_{CARBO}$} force field: Improving the description of ring-conformational equilibria in hexopyranose-based carbohydrates chains", journal = j-J-COMPUT-CHEM, volume = "37", number = "3", pages = "354--365", day = "30", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24229", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "3 Nov 2015", } @Article{Hussain:2016:BAC, author = "M. Althaf Hussain and Dolly Vijay and G. Narahari Sastry", title = "Buckybowls as adsorbents for {CO$_2$}, {CH$_4$}, and {C$_2$H$_2$}: Binding and structural insights from computational study", journal = j-J-COMPUT-CHEM, volume = "37", number = "3", pages = "366--377", day = "30", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24242", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Oct 2015", } @Article{Yang:2016:SNUa, author = "Sheng-Chun Yang and Yong-Lei Wang and Gui-Sheng Jiao and Hu-Jun Qian and Zhong-Yuan Lu", title = "Software News and Updates: Accelerating electrostatic interaction calculations with graphical processing units based on new developments of {Ewald} method using non-uniform {Fast Fourier Transform}", journal = j-J-COMPUT-CHEM, volume = "37", number = "3", pages = "378--387", day = "30", month = jan, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24250", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:55 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Nov 2015", } @Article{Anonymous:2016:CIVh, author = "Anonymous", title = "Cover Image, Volume 37, Issue 4", journal = j-J-COMPUT-CHEM, volume = "37", number = "4", pages = "i--i", day = "5", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24291", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2016", } @Article{Anonymous:2016:CIVi, author = "Anonymous", title = "Cover Image, Volume 37, Issue 4", journal = j-J-COMPUT-CHEM, volume = "37", number = "4", pages = "ii--ii", day = "5", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24292", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2016", } @Article{Anonymous:2016:IICg, author = "Anonymous", title = "Issue Information --- Coming Soon, Volume 37, Issue 4", journal = j-J-COMPUT-CHEM, volume = "37", number = "4", pages = "389--389", day = "5", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24061", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2016", } @Article{Anonymous:2016:IICh, author = "Anonymous", title = "Issue Information --- Copyright, Volume 37, Issue 4", journal = j-J-COMPUT-CHEM, volume = "37", number = "4", pages = "390--390", day = "5", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24064", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2016", } @Article{Anonymous:2016:IIEd, author = "Anonymous", title = "Issue Information --- {Editorial Board}, Volume 37, Issue 4", journal = j-J-COMPUT-CHEM, volume = "37", number = "4", pages = "391--391", day = "5", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24063", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2016", } @Article{Anonymous:2016:IITd, author = "Anonymous", title = "Issue Information --- Table of Contents, Volume 37, Issue 4", journal = j-J-COMPUT-CHEM, volume = "37", number = "4", pages = "392--393", day = "5", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24062", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jan 2016", } @Article{Jankowska:2016:SOZ, author = "Marzena Jankowska and Teobald Kupka and Leszek Stobi{\'n}ski and Rasmus Faber and Evanildo G. {Lacerda Jr.} and Stephan P. A. Sauer", title = "Spin-orbit {ZORA} and four-component {Dirac--Coulomb} estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers", journal = j-J-COMPUT-CHEM, volume = "37", number = "4", pages = "395--403", day = "5", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24228", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Oct 2015", } @Article{Druart:2016:PLB, author = "Karen Druart and Zoltan Palmai and Eyaz Omarjee and Thomas Simonson", title = "Protein:Ligand binding free energies: a stringent test for computational protein design", journal = j-J-COMPUT-CHEM, volume = "37", number = "4", pages = "404--415", day = "5", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24230", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Oct 2015", } @Article{Lakkaraju:2016:DIA, author = "Sirish Kaushik Lakkaraju and Justin A. Lemkul and Jing Huang and Alexander D. {MacKerell Jr.}", title = "{DIRECT--ID}: an automated method to identify and quantify conformational variations --- application to $ \beta_2$-adrenergic {GPCR}", journal = j-J-COMPUT-CHEM, volume = "37", number = "4", pages = "416--425", day = "5", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24231", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Nov 2015", } @Article{Cheung:2016:PFR, author = "Ngaam J. Cheung and Xue-Ming Ding and Hong-Bin Shen", title = "Protein folds recognized by an intelligent predictor based-on evolutionary and structural information", journal = j-J-COMPUT-CHEM, volume = "37", number = "4", pages = "426--436", day = "5", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24232", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Oct 2015", } @Article{Zoete:2016:ACD, author = "Vincent Zoete and Thierry Schuepbach and Christophe Bovigny and Prasad Chaskar and Antoine Daina and Ute F. R{\"o}hrig and Olivier Michielin", title = "Attracting cavities for docking. {Replacing} the rough energy landscape of the protein by a smooth attracting landscape", journal = j-J-COMPUT-CHEM, volume = "37", number = "4", pages = "437--447", day = "5", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24249", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Nov 2015", } @Article{Keceli:2016:SIP, author = "Murat Ke{\c{c}}eli and Hong Zhang and Peter Zapol and David A. Dixon and Albert F. Wagner", title = "Shift-and-invert parallel spectral transformation eigensolver: Massively parallel performance for density-functional based tight-binding", journal = j-J-COMPUT-CHEM, volume = "37", number = "4", pages = "448--459", day = "5", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24254", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2015", } @Article{Anonymous:2016:CIVj, author = "Anonymous", title = "Cover Image, Volume 37, Issue 5", journal = j-J-COMPUT-CHEM, volume = "37", number = "5", pages = "i--i", day = "15", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24321", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jan 2016", } @Article{Anonymous:2016:CIVk, author = "Anonymous", title = "Cover Image, Volume 37, Issue 5", journal = j-J-COMPUT-CHEM, volume = "37", number = "5", pages = "ii--ii", day = "15", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24322", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jan 2016", } @Article{Anonymous:2016:IICi, author = "Anonymous", title = "Issue Information --- Coming Soon, Volume 37, Issue 5", journal = j-J-COMPUT-CHEM, volume = "37", number = "5", pages = "461--461", day = "15", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24129", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jan 2016", } @Article{Anonymous:2016:IICj, author = "Anonymous", title = "Issue Information --- Copyright, Volume 37, Issue 5", journal = j-J-COMPUT-CHEM, volume = "37", number = "5", pages = "462--462", day = "15", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24132", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jan 2016", } @Article{Anonymous:2016:IIEe, author = "Anonymous", title = "Issue Information -- {Editorial Board}, Volume 37, Issue 5", journal = j-J-COMPUT-CHEM, volume = "37", number = "5", pages = "463--463", day = "15", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24131", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jan 2016", } @Article{Anonymous:2016:IITe, author = "Anonymous", title = "Issue Information --- Table of Contents, Volume 37, Issue 5", journal = j-J-COMPUT-CHEM, volume = "37", number = "5", pages = "464--465", day = "15", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24130", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jan 2016", } @Article{Stachiewicz:2016:DDD, author = "Anna Stachiewicz and Andrzej Molski", title = "Diffusive dynamics of {DNA} unzipping in a nanopore", journal = j-J-COMPUT-CHEM, volume = "37", number = "5", pages = "467--476", day = "15", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24236", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Oct 2015", } @Article{Pinjari:2016:CSR, author = "Rahul V. Pinjari and Micka{\"e}l G. Delcey and Meiyuan Guo and Michael Odelius and Marcus Lundberg", title = "Cost and sensitivity of restricted active-space calculations of metal {L}-edge {X}-ray absorption spectra", journal = j-J-COMPUT-CHEM, volume = "37", number = "5", pages = "477--486", day = "15", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24237", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Oct 2015", } @Article{Harabuchi:2016:NST, author = "Yu Harabuchi and Yuriko Ono and Satoshi Maeda and Tetsuya Taketsugu and Kristopher Keipert and Mark S. Gordon", title = "Nontotally symmetric trifurcation of an {S$_N$2} reaction pathway", journal = j-J-COMPUT-CHEM, volume = "37", number = "5", pages = "487--493", day = "15", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24241", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Oct 2015", } @Article{Narth:2016:SIS, author = "Christophe Narth and Louis Lagard{\`e}re and {\'E}tienne Polack and Nohad Gresh and Qiantao Wang and David R. Bell and Joshua A. Rackers and Jay W. Ponder and Pengyu Y. Ren and Jean-Philip Piquemal", title = "Scalable improvement of {SPME} multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles", journal = j-J-COMPUT-CHEM, volume = "37", number = "5", pages = "494--506", day = "15", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24257", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Jan 2016", } @Article{Aquilante:2016:SNU, author = "Francesco Aquilante and Jochen Autschbach and Rebecca K. Carlson and Liviu F. Chibotaru and Micka{\"e}l G. Delcey and Luca {De Vico} and Ignacio Fdez. Galv{\'a}n and Nicolas Ferr{\'e} and Luis Manuel Frutos and Laura Gagliardi and Marco Garavelli and Angelo Giussani and Chad E. Hoyer and Giovanni Li Manni and Hans Lischka and Dongxia Ma and Per {\AA}ke Malmqvist and Thomas M{\"u}ller and Artur Nenov and Massimo Olivucci and Thomas Bondo Pedersen and Daoling Peng and Felix Plasser and Ben Pritchard and Markus Reiher and Ivan Rivalta and Igor Schapiro and Javier Segarra-Mart{\'\i} and Michael Stenrup and Donald G. Truhlar and Liviu Ungur and Alessio Valentini and Steven Vancoillie and Valera Veryazov and Victor P. Vysotskiy and Oliver Weingart and Felipe Zapata and Roland Lindh", title = "Software News and Updates: {Molcas 8}: New capabilities for multiconfigurational quantum chemical calculations across the periodic table", journal = j-J-COMPUT-CHEM, volume = "37", number = "5", pages = "506--541", day = "15", month = feb, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24221", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 8 11:29:56 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Nov 2015", } @Article{Anonymous:2016:CIVl, author = "Anonymous", title = "Cover Image, Volume 37, Issue 6", journal = j-J-COMPUT-CHEM, volume = "37", number = "6", pages = "i--i", day = "5", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24329", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Feb 2016", } @Article{Anonymous:2016:IICk, author = "Anonymous", title = "Issue Information --- Coming Soon: Volume 37, Issue 6", journal = j-J-COMPUT-CHEM, volume = "37", number = "6", pages = "543--543", day = "5", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24065", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Feb 2016", } @Article{Anonymous:2016:IICl, author = "Anonymous", title = "Issue Information --- Copyright: Volume 37, Issue 6", journal = j-J-COMPUT-CHEM, volume = "37", number = "6", pages = "544--544", day = "5", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24068", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Feb 2016", } @Article{Anonymous:2016:IIEf, author = "Anonymous", title = "Issue Information --- {Editorial Board}: Volume 37, Issue 6", journal = j-J-COMPUT-CHEM, volume = "37", number = "6", pages = "545--545", day = "5", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24067", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Feb 2016", } @Article{Anonymous:2016:IITf, author = "Anonymous", title = "Issue Information --- Table of Contents: Volume 37, Issue 6", journal = j-J-COMPUT-CHEM, volume = "37", number = "6", pages = "546--548", day = "5", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24066", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Feb 2016", } @Article{Yang:2016:EAS, author = "Wei Yang", title = "Editorial: Advanced Sampling for Molecular Simulation is Coming of Age", journal = j-J-COMPUT-CHEM, volume = "37", number = "6", pages = "549--549", day = "5", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24299", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Feb 2016", } @Article{Lee:2016:MES, author = "Kuo Hao Lee and Jianhan Chen", title = "Multiscale enhanced sampling of intrinsically disordered protein conformations", journal = j-J-COMPUT-CHEM, volume = "37", number = "6", pages = "550--557", day = "5", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23957", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Jun 2015", } @Article{Bowman:2016:AMN, author = "Gregory R. Bowman", title = "Accurately modeling nanosecond protein dynamics requires at least microseconds of simulation", journal = j-J-COMPUT-CHEM, volume = "37", number = "6", pages = "558--566", day = "5", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23973", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jun 2015", } @Article{Lv:2016:CEH, author = "Chao Lv and Erick W. Aitchison and Dongsheng Wu and Lianqing Zheng and Xiaolin Cheng and Wei Yang", title = "Comparative exploration of hydrogen sulfide and water transmembrane free energy surfaces via orthogonal space tempering free energy sampling", journal = j-J-COMPUT-CHEM, volume = "37", number = "6", pages = "567--574", day = "5", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23982", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Jun 2015", } @Article{Branduardi:2016:ARD, author = "Davide Branduardi and Fabrizio Marinelli and Jos{\'e} D. Faraldo-G{\'o}mez", title = "Atomic-resolution dissection of the energetics and mechanism of isomerization of hydrated {ATP-Mg$^{2+}$} through the {SOMA} string method", journal = j-J-COMPUT-CHEM, volume = "37", number = "6", pages = "575--586", day = "5", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.23991", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "7 Jul 2015", } @Article{Dickson:2016:CFB, author = "Alex Dickson and Logan S. Ahlstrom and Charles L. {Brooks III}", title = "Coupled folding and binding with {2D Window-Exchange Umbrella Sampling}", journal = j-J-COMPUT-CHEM, volume = "37", number = "6", pages = "587--594", day = "5", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24004", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "6 Aug 2015", } @Article{Wu:2016:SGL, author = "Xiongwu Wu and Bernard R. Brooks and Eric Vanden-Eijnden", title = "Self-guided {Langevin} dynamics via generalized {Langevin} equation", journal = j-J-COMPUT-CHEM, volume = "37", number = "6", pages = "595--601", day = "5", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24015", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 Jul 2015", } @Article{Bello-Rivas:2016:STK, author = "Juan M. Bello-Rivas and Ron Elber", title = "Simulations of thermodynamics and kinetics on rough energy landscapes with milestoning", journal = j-J-COMPUT-CHEM, volume = "37", number = "6", pages = "602--613", day = "5", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24039", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Aug 2015", } @Article{Peng:2016:FES, author = "Xiangda Peng and Yuebin Zhang and Huiying Chu and Guohui Li", title = "Free energy simulations with the {AMOEBA} polarizable force field and metadynamics on {GPU} platform", journal = j-J-COMPUT-CHEM, volume = "37", number = "6", pages = "614--622", day = "5", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24227", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Oct 2015", } @Article{Galvelis:2016:FAW, author = "Raimondas Galvelis and Yuji Sugita", title = "The Following Articles were Published in Past Issues of the {{\booktitle{Journal of Computational Chemistry}}}: Replica State Exchange Metadynamics for Improving the Convergence of Free Energy Estimates", journal = j-J-COMPUT-CHEM, volume = "37", number = "6", pages = "", day = "5", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24338", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Feb 2016", } @Article{Miao:2016:FAW, author = "Yinglong Miao and Ferran Feixas and Changsun Eun and J. Andrew McCammon", title = "The Following Articles were Published in Past Issues of the {{\booktitle{Journal of Computational Chemistry}}}: Accelerated Molecular Dynamics Simulations of Protein Folding", journal = j-J-COMPUT-CHEM, volume = "37", number = "6", pages = "", day = "5", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24337", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Feb 2016", } @Article{Xia:2016:FAW, author = "Junchao Xia and William F. Flynn and Emilio Gallicchio and Bin W. Zhang and Peng He and Zhiqiang Tan and Ronald M. Levy", title = "The Following Articles were Published in Past Issues of the {{\booktitle{Journal of Computational Chemistry}}}: Large-Scale Asynchronous and Distributed Multidimensional Replica Exchange Molecular Simulations and Efficiency Analysis", journal = j-J-COMPUT-CHEM, volume = "37", number = "6", pages = "", day = "5", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24336", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "9 Feb 2016", } @Article{Anonymous:2016:CIVm, author = "Anonymous", title = "Cover Image, Volume 37, Issue 7", journal = j-J-COMPUT-CHEM, volume = "37", number = "7", pages = "i--i", day = "15", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24330", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2016", } @Article{Anonymous:2016:CIVn, author = "Anonymous", title = "Cover Image, Volume 37, Issue 7", journal = j-J-COMPUT-CHEM, volume = "37", number = "7", pages = "ii--ii", day = "15", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24331", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2016", } @Article{Anonymous:2016:CIVo, author = "Anonymous", title = "Cover Image, Volume 37, Issue 7", journal = j-J-COMPUT-CHEM, volume = "37", number = "7", pages = "iii--iii", day = "15", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24332", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2016", } @Article{Anonymous:2016:IICm, author = "Anonymous", title = "Issue Information --- Coming Soon: Volume 37, Issue 7", journal = j-J-COMPUT-CHEM, volume = "37", number = "7", pages = "623--623", day = "15", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24133", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2016", } @Article{Anonymous:2016:IICn, author = "Anonymous", title = "Issue Information --- Copyright: Volume 37, Issue 7", journal = j-J-COMPUT-CHEM, volume = "37", number = "7", pages = "624--624", day = "15", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24136", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2016", } @Article{Anonymous:2016:IIEg, author = "Anonymous", title = "Issue Information --- {Editorial Board}: Volume 37, Issue 7", journal = j-J-COMPUT-CHEM, volume = "37", number = "7", pages = "625--625", day = "15", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24135", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2016", } @Article{Anonymous:2016:IITg, author = "Anonymous", title = "Issue Information --- Table of Contents: Volume 37, Issue 7", journal = j-J-COMPUT-CHEM, volume = "37", number = "7", pages = "626--627", day = "15", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24134", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Feb 2016", } @Article{Cumberworth:2016:FES, author = "Alexander Cumberworth and Jennifer M. Bui and J{\"o}rg Gsponer", title = "Free energies of solvation in the context of protein folding: {Implications} for implicit and explicit solvent models", journal = j-J-COMPUT-CHEM, volume = "37", number = "7", pages = "629--640", day = "15", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24235", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Nov 2015", } @Article{Bandura:2016:AZF, author = "Andrei V. Bandura and Vitaly V. Porsev and Robert A. Evarestov", title = "Application of zone-folding approach to the first-principles estimation of thermodynamic properties of carbon and {ZrS$_2$}-based nanotubes", journal = j-J-COMPUT-CHEM, volume = "37", number = "7", pages = "641--652", day = "15", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24243", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 Oct 2015", } @Article{Jin:2016:HAT, author = "Zhao Jin and Chunwei Yang and Fenglei Cao and Feng Li and Zhifeng Jing and Long Chen and Zhe Shen and Liang Xin and Sijia Tong and Huai Sun", title = "Hierarchical atom type definitions and extensible all-atom force fields", journal = j-J-COMPUT-CHEM, volume = "37", number = "7", pages = "653--664", day = "15", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24244", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Nov 2015", } @Article{Scherrer:2016:MEL, author = "Arne Scherrer and Daniel Sebastiani", title = "Moment expansion of the linear density-density response function", journal = j-J-COMPUT-CHEM, volume = "37", number = "7", pages = "665--674", day = "15", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24248", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 Nov 2015", } @Article{Rodrigues:2016:UPU, author = "Gessenildo Pereira Rodrigues and Elizete Ventura and Silmar Andrade do Monte and Mario Barbatti", title = "{UV}-photoexcitation and ultrafast dynamics of {HCFC-132b (CF$_2$ ClCH$_2$ Cl)}", journal = j-J-COMPUT-CHEM, volume = "37", number = "7", pages = "675--683", day = "15", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24260", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 Nov 2015", } @Article{Sun:2016:TSE, author = "Haitao Sun and Shian Zhang and Cheng Zhong and Zhenrong Sun", title = "Theoretical study of excited states of {DNA} base dimers and tetramers using optimally tuned range-separated density functional theory", journal = j-J-COMPUT-CHEM, volume = "37", number = "7", pages = "684--693", day = "15", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24266", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Dec 2015", } @Article{Anonymous:2016:CIVp, author = "Anonymous", title = "Cover Image, Volume 37, Issue 8", journal = j-J-COMPUT-CHEM, volume = "37", number = "8", pages = "i--i", day = "30", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24333", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2016", } @Article{Anonymous:2016:CIVq, author = "Anonymous", title = "Cover Image, Volume 37, Issue 8", journal = j-J-COMPUT-CHEM, volume = "37", number = "8", pages = "ii--ii", day = "30", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24334", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2016", } @Article{Anonymous:2016:CIVr, author = "Anonymous", title = "Cover Image, Volume 37, Issue 8", journal = j-J-COMPUT-CHEM, volume = "37", number = "8", pages = "iii--iii", day = "30", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24335", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2016", } @Article{Anonymous:2016:IICo, author = "Anonymous", title = "Issue Information --- Coming Soon: Volume 37, Issue 8", journal = j-J-COMPUT-CHEM, volume = "37", number = "8", pages = "695--695", day = "30", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24069", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2016", } @Article{Anonymous:2016:IICp, author = "Anonymous", title = "Issue Information --- Copyright: Volume 37, Issue 8", journal = j-J-COMPUT-CHEM, volume = "37", number = "8", pages = "696--696", day = "30", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24072", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2016", } @Article{Anonymous:2016:IIEh, author = "Anonymous", title = "Issue Information --- {Editorial Board}: Volume 37, Issue 8", journal = j-J-COMPUT-CHEM, volume = "37", number = "8", pages = "697--697", day = "30", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24071", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2016", } @Article{Anonymous:2016:IITh, author = "Anonymous", title = "Issue Information --- Table of Contents: Volume 37, Issue 8", journal = j-J-COMPUT-CHEM, volume = "37", number = "8", pages = "698--699", day = "30", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24070", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 Feb 2016", } @Article{deSouza:2016:RCS, author = "Miguel A. F. de Souza and Elizete Ventura and Silmar A. do Monte and Jos{\'e} M. Riveros and Ricardo L. Longo", title = "Revisiting the concept of the (a)synchronicity of {Diels--Alder} reactions based on the dynamics of quasiclassical trajectories", journal = j-J-COMPUT-CHEM, volume = "37", number = "8", pages = "701--711", day = "30", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24245", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2015", } @Article{Oshima:2016:HEH, author = "Hiraku Oshima and Masahiro Kinoshita", title = "A highly efficient hybrid method for calculating the hydration free energy of a protein", journal = j-J-COMPUT-CHEM, volume = "37", number = "8", pages = "712--723", day = "30", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24253", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Nov 2015", } @Article{Harada:2016:SWO, author = "Ryuhei Harada and Tomotake Nakamura and Yasuteru Shigeta", title = "Sparsity-weighted outlier {FLOODing (OFLOOD)} method: Efficient rare event sampling method using sparsity of distribution", journal = j-J-COMPUT-CHEM, volume = "37", number = "8", pages = "724--738", day = "30", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24255", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 Nov 2015", } @Article{Roth:2016:HRE, author = "Christine-Andrea Roth and Tom Dreyfus and Charles H. Robert and Fr{\'e}d{\'e}ric Cazals", title = "Hybridizing rapidly exploring random trees and basin hopping yields an improved exploration of energy landscapes", journal = j-J-COMPUT-CHEM, volume = "37", number = "8", pages = "739--752", day = "30", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24256", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Dec 2015", } @Article{Gagnon:2016:FCD, author = "Jessica K. Gagnon and Sean M. Law and Charles L. {Brooks III}", title = "Flexible {CDOCKER}: Development and application of a pseudo-explicit structure-based docking method within {CHARMM}", journal = j-J-COMPUT-CHEM, volume = "37", number = "8", pages = "753--762", day = "30", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24259", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 Dec 2015", } @Article{Hogan:2016:CBH, author = "Simon W. L. Hogan and Tanja van Mourik", title = "Competition between hydrogen and halogen bonding in halogenated 1-methyluracil:water systems", journal = j-J-COMPUT-CHEM, volume = "37", number = "8", pages = "763--770", day = "30", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24264", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See corrigendum \cite{Hogan:2017:ECC}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Jan 2016", } @Article{Racine:2016:RWF, author = "Julien Racine and Denis Hagebaum-Reignier and Yannick Carissan and St{\'e}phane Humbel", title = "Recasting wave functions into valence bond structures: a simple projection method to describe excited states", journal = j-J-COMPUT-CHEM, volume = "37", number = "8", pages = "771--779", day = "30", month = mar, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24267", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:42 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 Jan 2016", } @Article{Anonymous:2016:CIVs, author = "Anonymous", title = "Cover Image, Volume 37, Issue 9", journal = j-J-COMPUT-CHEM, volume = "37", number = "9", pages = "i--i", day = "5", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24339", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:43 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2016", } @Article{Anonymous:2016:CIVt, author = "Anonymous", title = "Cover Image, Volume 37, Issue 9", journal = j-J-COMPUT-CHEM, volume = "37", number = "9", pages = "ii--ii", day = "5", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24340", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:43 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2016", } @Article{Anonymous:2016:CIVu, author = "Anonymous", title = "Cover Image, Volume 37, Issue 9", journal = j-J-COMPUT-CHEM, volume = "37", number = "9", pages = "iii--iii", day = "5", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24341", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:43 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2016", } @Article{Anonymous:2016:IICq, author = "Anonymous", title = "Issue Information --- Coming Soon: Volume 37, Issue 9", journal = j-J-COMPUT-CHEM, volume = "37", number = "9", pages = "781--781", day = "5", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24137", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:43 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2016", } @Article{Anonymous:2016:IICr, author = "Anonymous", title = "Issue Information --- Copyright: Volume 37, Issue 9", journal = j-J-COMPUT-CHEM, volume = "37", number = "9", pages = "782--782", day = "5", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24140", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:43 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2016", } @Article{Anonymous:2016:IIEi, author = "Anonymous", title = "Issue Information --- {Editorial Board}: Volume 37, Issue 9", journal = j-J-COMPUT-CHEM, volume = "37", number = "9", pages = "783--783", day = "5", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24139", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:43 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2016", } @Article{Anonymous:2016:IITi, author = "Anonymous", title = "Issue Information --- Table of Contents: Volume 37, Issue 9", journal = j-J-COMPUT-CHEM, volume = "37", number = "9", pages = "784--785", day = "5", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24138", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:43 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 Feb 2016", } @Article{Lousada:2016:SCO, author = "Cl{\'a}udio M. Lousada and Pavel A. Korzhavyi", title = "Surface chemistry of oxygen on aluminum --- Performance of the density functionals: {PBE}, {PBE0}, {M06}, and {M06-L}", journal = j-J-COMPUT-CHEM, volume = "37", number = "9", pages = "787--794", day = "5", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24233", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:43 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 Oct 2015", } @Article{Li:2016:NAC, author = "Min Li and John Z. H. Zhang and Fei Xia", title = "A new algorithm for construction of coarse-grained sites of large biomolecules", journal = j-J-COMPUT-CHEM, volume = "37", number = "9", pages = "795--804", day = "5", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24265", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:43 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Dec 2015", } @Article{Vaucher:2016:RTF, author = "Alain C. Vaucher and Moritz P. Haag and Markus Reiher", title = "Real-time feedback from iterative electronic structure calculations", journal = j-J-COMPUT-CHEM, volume = "37", number = "9", pages = "805--812", day = "5", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24268", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:43 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 Dec 2015", } @Article{Chen:2016:HSC, author = "Xi Chen and Fu-Quan Bai and Yongan Tang and Hong-Xing Zhang", title = "How the substituents in corannulene and sumanene derivatives alter their molecular assemblings and charge transport properties? --- {A} theoretical study with a dimer model", journal = j-J-COMPUT-CHEM, volume = "37", number = "9", pages = "813--824", day = "5", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24271", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:43 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Dec 2015", } @Article{Huang:2016:FSL, author = "Bolong Huang", title = "$ 4 f $ fine-structure levels as the dominant error in the electronic structures of binary lanthanide oxides", journal = j-J-COMPUT-CHEM, volume = "37", number = "9", pages = "825--835", day = "5", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24272", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:43 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Dec 2015", } @Article{Su:2016:ETI, author = "Pin-Chih Su and Michael E. Johnson", title = "Evaluating thermodynamic integration performance of the new {Amber} molecular dynamics package and assess potential halogen bonds of enoyl-{ACP} reductase {(FabI)} benzimidazole inhibitors", journal = j-J-COMPUT-CHEM, volume = "37", number = "9", pages = "836--847", day = "5", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24274", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:43 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 Dec 2015", } @Article{Dziubinski:2016:TIM, author = "Maciej Dziubi{\'n}ski and Bogdan Lesyng", title = "Toward the identification of molecular cogs", journal = j-J-COMPUT-CHEM, volume = "37", number = "9", pages = "848--860", day = "5", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24275", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:43 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 Dec 2015", } @Article{Presti:2016:MEF, author = "Davide Presti and Fr{\'e}d{\'e}ric Labat and Alfonso Pedone and Michael J. Frisch and Hrant P. Hratchian and Ilaria Ciofini and Maria Cristina Menziani and Carlo Adamo", title = "Modeling emission features of salicylidene aniline molecular crystals: a {QM\slash QM'} approach", journal = j-J-COMPUT-CHEM, volume = "37", number = "9", pages = "861--870", day = "5", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24282", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Mar 8 07:35:43 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "5 Jan 2016", } @Article{Anonymous:2016:CIVv, author = "Anonymous", title = "Cover Image, Volume 37, Issue 10", journal = j-J-COMPUT-CHEM, volume = "37", number = "10", pages = "i--i", day = "15", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24351", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVw, author = "Anonymous", title = "Cover Image, Volume 37, Issue 10", journal = j-J-COMPUT-CHEM, volume = "37", number = "10", pages = "ii--ii", day = "15", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24352", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IICs, author = "Anonymous", title = "Issue Information --- Coming Soon: Volume 37, Issue 10", journal = j-J-COMPUT-CHEM, volume = "37", number = "10", pages = "871--871", day = "15", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24073", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IICt, author = "Anonymous", title = "Issue Information --- Copyright: Volume 37, Issue 10", journal = j-J-COMPUT-CHEM, volume = "37", number = "10", pages = "872--872", day = "15", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24076", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIEj, author = "Anonymous", title = "Issue Information --- Editorial Board: Volume 37, Issue 10", journal = j-J-COMPUT-CHEM, volume = "37", number = "10", pages = "873--873", day = "15", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24075", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IITj, author = "Anonymous", title = "Issue Information --- Table of Contents: Volume 37, Issue 10", journal = j-J-COMPUT-CHEM, volume = "37", number = "10", pages = "874--875", day = "15", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24074", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Du:2016:HPC, author = "Hongbo Du and Xianghong Qian", title = "The hydration properties of carboxybetaine zwitterion brushes", journal = j-J-COMPUT-CHEM, volume = "37", number = "10", pages = "877--885", day = "15", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24234", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ohta:2016:PMB, author = "Y. Ohta", title = "Possible mechanism of {BN} fullerene formation from a boron cluster: Density-functional tight-binding molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "37", number = "10", pages = "886--895", day = "15", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24287", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Xu:2016:ACF, author = "You Xu and Kenno Vanommeslaeghe and Alexey Aleksandrov and Alexander D. {MacKerell Jr.} and Lennart Nilsson", title = "Additive {CHARMM} force field for naturally occurring modified ribonucleotides", journal = j-J-COMPUT-CHEM, volume = "37", number = "10", pages = "896--912", day = "15", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24307", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Osman:2016:RPS, author = "Roman Osman and Mihaly Mezei and Stanislav Engel", title = "The role of protein ``Stability patches'' in molecular recognition: a case study of the human growth hormone-receptor complex", journal = j-J-COMPUT-CHEM, volume = "37", number = "10", pages = "913--919", day = "15", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24276", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Chong:2016:ISC, author = "Leebyn Chong and Fikret Aydin and Meenakshi Dutt", title = "Implicit solvent coarse-grained model of polyamidoamine dendrimers: Role of generation and {pH}", journal = j-J-COMPUT-CHEM, volume = "37", number = "10", pages = "920--926", day = "15", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24277", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Arthur:2016:PIG, author = "Evan J. Arthur and Charles L. {Brooks III}", title = "Parallelization and improvements of the generalized born model with a simple switching function for modern graphics processors", journal = j-J-COMPUT-CHEM, volume = "37", number = "10", pages = "927--939", day = "15", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24280", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Galindo-Murillo:2016:MDM, author = "Rodrigo Galindo-Murillo and Luis Enrique Aguilar-Su{\'a}rez and Joaqu{\'\i}n Barroso-Flores", title = "A mixed {DFT-MD} methodology for the {\em in silico\/} development of drug releasing macrocycles. {Calix} and thia-calix[{N}]arenes as carriers for {Bosutinib} and {Sorafenib}", journal = j-J-COMPUT-CHEM, volume = "37", number = "10", pages = "940--946", day = "15", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24281", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Vela:2016:ZOH, author = "Sergi Vela and Maria Fumanal and Jordi Ribas-Ari{\~n}o and Vincent Robert", title = "On the zeroth-order {Hamiltonian} for {CASPT2} calculations of spin crossover compounds", journal = j-J-COMPUT-CHEM, volume = "37", number = "10", pages = "947--953", day = "15", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24283", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVx, author = "Anonymous", title = "Cover Image, Volume 37, Issue 11", journal = j-J-COMPUT-CHEM, volume = "37", number = "11", pages = "i--i", day = "30", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24364", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVy, author = "Anonymous", title = "Cover Image, Volume 37, Issue 11", journal = j-J-COMPUT-CHEM, volume = "37", number = "11", pages = "ii--ii", day = "30", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24365", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVz, author = "Anonymous", title = "Cover Image, Volume 37, Issue 11", journal = j-J-COMPUT-CHEM, volume = "37", number = "11", pages = "iii--iii", day = "30", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24353", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IICu, author = "Anonymous", title = "Issue Information --- Coming Soon: Volume 37, Issue 11", journal = j-J-COMPUT-CHEM, volume = "37", number = "11", pages = "955--955", day = "30", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24141", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IICv, author = "Anonymous", title = "Issue Information --- Copyright: Volume 37, Issue 11", journal = j-J-COMPUT-CHEM, volume = "37", number = "11", pages = "956--956", day = "30", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24144", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIEk, author = "Anonymous", title = "Issue Information --- Editorial Board: Volume 37, Issue 11", journal = j-J-COMPUT-CHEM, volume = "37", number = "11", pages = "957--957", day = "30", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24143", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IITk, author = "Anonymous", title = "Issue Information --- Table of Contents: Volume 37, Issue 11", journal = j-J-COMPUT-CHEM, volume = "37", number = "11", pages = "958--959", day = "30", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24142", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Mamonov:2016:FGB, author = "Artem B. Mamonov and Mohammad Moghadasi and Hanieh Mirzaei and Shahrooz Zarbafian and Laurie E. Grove and Tanggis Bohnuud and Pirooz Vakili and Ioannis Ch. Paschalidis and Sandor Vajda and Dima Kozakov", title = "Focused grid-based resampling for protein docking and mapping", journal = j-J-COMPUT-CHEM, volume = "37", number = "11", pages = "961--970", day = "30", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24273", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Youn:2016:EEF, author = "Il Seung Youn and Woo Jong Cho and Kwang S. Kim", title = "Effects of an electric field on interaction of aromatic systems", journal = j-J-COMPUT-CHEM, volume = "37", number = "11", pages = "971--975", day = "30", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24284", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Yang:2016:EPC, author = "Yuedong Yang and Yaoqi Zhou", title = "Effective protein conformational sampling based on predicted torsion angles", journal = j-J-COMPUT-CHEM, volume = "37", number = "11", pages = "976--980", day = "30", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24285", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Prandi:2016:CCM, author = "Ingrid G. Prandi and Lucas Viani and Oliviero Andreussi and Benedetta Mennucci", title = "Combining classical molecular dynamics and quantum mechanical methods for the description of electronic excitations: the case of carotenoids", journal = j-J-COMPUT-CHEM, volume = "37", number = "11", pages = "981--991", day = "30", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24286", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Sharma:2016:SEC, author = "Bhaskar Sharma and Y. Indra Neela and G. Narahari Sastry", title = "Structures and energetics of complexation of metal ions with ammonia, water, and benzene: a computational study", journal = j-J-COMPUT-CHEM, volume = "37", number = "11", pages = "992--1004", day = "30", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24288", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Witte:2016:DFT, author = "M. Witte and U. Gerstmann and A. Neuba and G. Henkel and W. G. Schmidt", title = "Density functional theory of the {Cu$_A$}-like {Cu$_2$S$_2$} diamond core in {Cu$_2$II(NGuaS)$_2$Cl$_2$}", journal = j-J-COMPUT-CHEM, volume = "37", number = "11", pages = "1005--1018", day = "30", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24289", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Kratz:2016:SNU, author = "Eric G. Kratz and Alice R. Walker and Louis Lagard{\`e}re and Filippo Lipparini and Jean-Philip Piquemal and G. Andr{\'e}s Cisneros", title = "Software News and Updates: {LICHEM}: a {QM\slash MM} program for simulations with multipolar and polarizable force fields", journal = j-J-COMPUT-CHEM, volume = "37", number = "11", pages = "1019--1029", day = "30", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24295", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Maintz:2016:SNU, author = "Stefan Maintz and Volker L. Deringer and Andrei L. Tchougr{\'e}eff and Richard Dronskowski", title = "Software News and Updates: {LOBSTER}: a tool to extract chemical bonding from plane-wave based {DFT}", journal = j-J-COMPUT-CHEM, volume = "37", number = "11", pages = "1030--1035", day = "30", month = apr, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24300", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:05 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVba, author = "Anonymous", title = "Cover Image, Volume 37, Issue 12", journal = j-J-COMPUT-CHEM, volume = "37", number = "12", pages = "i--i", day = "5", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24366", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbb, author = "Anonymous", title = "Cover Image, Volume 37, Issue 12", journal = j-J-COMPUT-CHEM, volume = "37", number = "12", pages = "ii--ii", day = "5", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24377", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IICw, author = "Anonymous", title = "Issue Information --- Coming Soon: Volume 37, Issue 12", journal = j-J-COMPUT-CHEM, volume = "37", number = "12", pages = "1037--1037", day = "5", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24077", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IICx, author = "Anonymous", title = "Issue Information --- Copyright: Volume 37, Issue 12", journal = j-J-COMPUT-CHEM, volume = "37", number = "12", pages = "1038--1038", day = "5", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24080", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIEl, author = "Anonymous", title = "Issue Information --- Editorial Board: Volume 37, Issue 12", journal = j-J-COMPUT-CHEM, volume = "37", number = "12", pages = "1039--1039", day = "5", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24079", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IITl, author = "Anonymous", title = "Issue Information --- Table of Contents: Volume 37, Issue 12", journal = j-J-COMPUT-CHEM, volume = "37", number = "12", pages = "1040--1042", day = "5", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24078", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Su:2016:TDT, author = "Jiaye Su and Keda Yang", title = "Temperature dependence of the transport of single-file water molecules through a hydrophobic channel", journal = j-J-COMPUT-CHEM, volume = "37", number = "12", pages = "1043--1047", day = "5", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24303", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Traore:2016:FSA, author = "Seydou Traor{\'e} and Kyle E. Roberts and David Allouche and Bruce R. Donald and Isabelle Andr{\'e} and Thomas Schiex and Sophie Barbe", title = "Fast search algorithms for computational protein design", journal = j-J-COMPUT-CHEM, volume = "37", number = "12", pages = "1048--1058", day = "5", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24290", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Brabec:2016:RCS, author = "Jiri Brabec and Chao Yang and Evgeny Epifanovsky and Anna I. Krylov and Esmond Ng", title = "Reduced-cost sparsity-exploiting algorithm for solving coupled-cluster equations", journal = j-J-COMPUT-CHEM, volume = "37", number = "12", pages = "1059--1067", day = "5", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24293", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ortega:2016:CEN, author = "Daniela E. Ortega and Quynh Nhu N. Nguyen and Dean J. Tantillo and Alejandro Toro-Labb{\'e}", title = "The catalytic effect of the {NH$_3$} base on the chemical events in the caryolene-forming carbocation cascade", journal = j-J-COMPUT-CHEM, volume = "37", number = "12", pages = "1068--1081", day = "5", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24294", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Rossini:2016:PSP, author = "Emanuele Rossini and Ernst-Walter Knapp", title = "Proton solvation in protic and aprotic solvents", journal = j-J-COMPUT-CHEM, volume = "37", number = "12", pages = "1082--1091", day = "5", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24297", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See erratum \cite{Rossini:2016:EPS}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Heuser:2016:WFF, author = "Johannes Heuser and Sebastian H{\"o}fener", title = "Wave-function frozen-density embedding: {Approximate} analytical nuclear ground-state gradients", journal = j-J-COMPUT-CHEM, volume = "37", number = "12", pages = "1092--1101", day = "5", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24301", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Aoun:2016:FRB, author = "Bachir Aoun", title = "{Fullrmc}, a rigid body reverse {Monte Carlo} modeling package enabled with machine learning and artificial intelligence", journal = j-J-COMPUT-CHEM, volume = "37", number = "12", pages = "1102--1111", day = "5", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24304", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Hills:2016:MPS, author = "Ronald D. {Hills Jr.} and Nicholas McGlinchey", title = "Model parameters for simulation of physiological lipids", journal = j-J-COMPUT-CHEM, volume = "37", number = "12", pages = "1112--1118", day = "5", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24324", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Hoque:2016:SNU, author = "Md Tamjidul Hoque and Yuedong Yang and Avdesh Mishra and Yaoqi Zhou", title = "Software News and Updates: {sDFIRE}: {Sequence}-specific statistical energy function for protein structure prediction by decoy selections", journal = j-J-COMPUT-CHEM, volume = "37", number = "12", pages = "1119--1124", day = "5", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24298", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Takano:2016:SNU, author = "Yu Takano and Kazuto Nakata and Yasushige Yonezawa and Haruki Nakamura", title = "Software News and Updates: Development of massive multilevel molecular dynamics simulation program, {PLATYpus} {(PLATform for dYnamic protein unified simulation)}, for the elucidation of protein functions", journal = j-J-COMPUT-CHEM, volume = "37", number = "12", pages = "1125--1132", day = "5", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24318", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbc, author = "Anonymous", title = "Cover Image, Volume 37, Issue 13", journal = j-J-COMPUT-CHEM, volume = "37", number = "13", pages = "i--ii", day = "15", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24387", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IICy, author = "Anonymous", title = "Issue Information --- Coming Soon: Volume 37, Issue 13", journal = j-J-COMPUT-CHEM, volume = "37", number = "13", pages = "1133--1133", day = "15", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24145", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IICz, author = "Anonymous", title = "Issue Information --- Copyright: Volume 37, Issue 13", journal = j-J-COMPUT-CHEM, volume = "37", number = "13", pages = "1134--1134", day = "15", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24148", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIEm, author = "Anonymous", title = "Issue Information --- Editorial Board: Volume 37, Issue 13", journal = j-J-COMPUT-CHEM, volume = "37", number = "13", pages = "1135--1135", day = "15", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24147", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IITm, author = "Anonymous", title = "Issue Information --- Table of Contents: Volume 37, Issue 13", journal = j-J-COMPUT-CHEM, volume = "37", number = "13", pages = "1136--1138", day = "15", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24146", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Yonezawa:2016:MPP, author = "Yasushige Yonezawa", title = "A method for predicting protein conformational pathways by using molecular dynamics simulations guided by difference distance matrices", journal = j-J-COMPUT-CHEM, volume = "37", number = "13", pages = "1139--1146", day = "15", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24296", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ginex:2016:DVH, author = "Tiziana Ginex and Jordi Mu{\~n}oz-Muriedas and Enric Herrero and Enric Gibert and Pietro Cozzini and F. J. Luque", title = "Development and validation of hydrophobic molecular fields derived from the quantum mechanical {IEF\slash PCM-MST} solvation models in {$3$D-QSAR}", journal = j-J-COMPUT-CHEM, volume = "37", number = "13", pages = "1147--1162", day = "15", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24305", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Zhang:2016:CQD, author = "Xin Zhang and Yuan Zhao and Honggao Yan and Zexing Cao and Yirong Mo", title = "Combined {{QM(DFT)\slash} MM} molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase {(yCD)}", journal = j-J-COMPUT-CHEM, volume = "37", number = "13", pages = "1163--1174", day = "15", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24306", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Zhou:2016:IBH, author = "Yuwei Zhou and Jianming Wu and Xin Xu", title = "Improving {B3LYP} heats of formation with three-dimensional molecular descriptors", journal = j-J-COMPUT-CHEM, volume = "37", number = "13", pages = "1175--1190", day = "15", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24308", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Artemova:2016:AMS, author = "Svetlana Artemova and L{\'e}onard Jaillet and Stephane Redon", title = "Automatic molecular structure perception for the universal force field", journal = j-J-COMPUT-CHEM, volume = "37", number = "13", pages = "1191--1205", day = "15", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24309", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Sviatenko:2016:SEP, author = "Liudmyla K. Sviatenko and Leonid Gorb and Frances C. Hill and Danuta Leszczynska and Jerzy Leszczynski", title = "Structure and electrochemical properties for complexes of nitrocompounds with inorganic ions: a theoretical approach", journal = j-J-COMPUT-CHEM, volume = "37", number = "13", pages = "1206--1213", day = "15", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24310", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ru:2016:GAE, author = "Xiao Ru and Ce Song and Zijing Lin", title = "A genetic algorithm encoded with the structural information of amino acids and dipeptides for efficient conformational searches of oligopeptides", journal = j-J-COMPUT-CHEM, volume = "37", number = "13", pages = "1214--1222", day = "15", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24311", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Taherzadeh:2016:SBP, author = "Ghazaleh Taherzadeh and Yuedong Yang and Tuo Zhang and Alan Wee-Chung Liew and Yaoqi Zhou", title = "Sequence-based prediction of protein--peptide binding sites using support vector machine", journal = j-J-COMPUT-CHEM, volume = "37", number = "13", pages = "1223--1229", day = "15", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24314", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Rezac:2016:SNU, author = "Jan {\v{R}}ez{\'a}{\v{c}}", title = "Software News and Updates: {Cuby}: an integrative framework for computational chemistry", journal = j-J-COMPUT-CHEM, volume = "37", number = "13", pages = "1230--1237", day = "15", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24312", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Cardona-Serra:2016:SNU, author = "Salvador Cardona-Serra and Luis Escalera-Moreno and Jos{\'e} J. Baldov{\'\i} and Alejandro Gaita-Ari{\~n}o and Juan M. Clemente-Juan and Eugenio Coronado", title = "Software News and Updates: {SIMPRE1.2}: Considering the hyperfine and quadrupolar couplings and the nuclear spin bath decoherence", journal = j-J-COMPUT-CHEM, volume = "37", number = "13", pages = "1238--1244", day = "15", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24313", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbd, author = "Anonymous", title = "Cover Image, Volume 37, Issue 14", journal = j-J-COMPUT-CHEM, volume = "37", number = "14", pages = "i--ii", day = "30", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24388", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IICba, author = "Anonymous", title = "Issue Information --- Coming Soon: Volume 37, Issue 14", journal = j-J-COMPUT-CHEM, volume = "37", number = "14", pages = "1245--1245", day = "30", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24081", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IICbb, author = "Anonymous", title = "Issue Information --- Copyright: Volume 37, Issue 14", journal = j-J-COMPUT-CHEM, volume = "37", number = "14", pages = "1246--1246", day = "30", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24084", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIEn, author = "Anonymous", title = "Issue Information --- Editorial Board: Volume 37, Issue 14", journal = j-J-COMPUT-CHEM, volume = "37", number = "14", pages = "1247--1247", day = "30", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24083", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IITn, author = "Anonymous", title = "Issue Information --- Table of Contents: Volume 37, Issue 14", journal = j-J-COMPUT-CHEM, volume = "37", number = "14", pages = "1248--1250", day = "30", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24082", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Liu:2016:ISV, author = "Hanzhong Liu and Minghai Li and Jue Fan and Shuanghong Huo", title = "Inherent structure versus geometric metric for state space discretization", journal = j-J-COMPUT-CHEM, volume = "37", number = "14", pages = "1251--1258", day = "30", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24315", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Pomogaeva:2016:TCL, author = "Anna V. Pomogaeva and Keiji Morokuma and Alexey Y. Timoshkin", title = "Trimeric cluster of lithium amidoborane --- the smallest unit for the modeling of hydrogen release mechanism", journal = j-J-COMPUT-CHEM, volume = "37", number = "14", pages = "1259--1264", day = "30", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24316", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Fernandez:2016:IBA, author = "Israel Fern{\'a}ndez and Fernando P. Coss{\'\i}o", title = "Interplay between aromaticity and strain in double group transfer reactions to 1,2-benzyne", journal = j-J-COMPUT-CHEM, volume = "37", number = "14", pages = "1265--1273", day = "30", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24317", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Tomlinson:2016:NAS, author = "David G. Tomlinson and Andrey Asadchev and Mark S. Gordon", title = "A new approach for second-order perturbation theory", journal = j-J-COMPUT-CHEM, volume = "37", number = "14", pages = "1274--1282", day = "30", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24319", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Opron:2016:FRI, author = "Kristopher Opron and Kelin Xia and Zach Burton and Guo-Wei Wei", title = "Flexibility--rigidity index for protein--nucleic acid flexibility and fluctuation analysis", journal = j-J-COMPUT-CHEM, volume = "37", number = "14", pages = "1283--1295", day = "30", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24320", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Shaghaghi:2016:SGA, author = "Hoora Shaghaghi and Hossein Pasha Ebrahimi and Fariba Fathi and Niloufar Bahrami Panah and Mehdi Jalali-Heravi and Mohsen Tafazzoli", title = "A simple graphical approach to predict local residue conformation using {NMR} chemical shifts and density functional theory", journal = j-J-COMPUT-CHEM, volume = "37", number = "14", pages = "1296--1305", day = "30", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24323", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Chan:2016:POC, author = "Bun Chan and Jong-Won Song and Yukio Kawashima and Kimihiko Hirao", title = "Performance of the {OP} correlation functional in relation to its formulation: Influence of the exchange component and the effect of incorporating same-spin correlations", journal = j-J-COMPUT-CHEM, volume = "37", number = "14", pages = "1306--1312", day = "30", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24327", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Lei:2016:CDA, author = "Shulai Lei and Beate Paulus and Shujuan Li and Burkhard Schmidt", title = "Curvature-dependent adsorption of water inside and outside armchair carbon nanotubes", journal = j-J-COMPUT-CHEM, volume = "37", number = "14", pages = "1313--1320", day = "30", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24342", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Gao:2016:CSG, author = "Lei Gao and Yanli Zeng and Xueying Zhang and Lingpeng Meng", title = "Comparative studies on group {III} $ \sigma $-hole and $ \pi $-hole interactions", journal = j-J-COMPUT-CHEM, volume = "37", number = "14", pages = "1321--1327", day = "30", month = may, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24347", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbe, author = "Anonymous", title = "Cover Image, Volume 37, Issue 15", journal = j-J-COMPUT-CHEM, volume = "37", number = "15", pages = "i--i", day = "5", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24399", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbf, author = "Anonymous", title = "Cover Image, Volume 37, Issue 15", journal = j-J-COMPUT-CHEM, volume = "37", number = "15", pages = "ii--ii", day = "5", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24400", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIa, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "37", number = "15", pages = "1329--1333", day = "5", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24149", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Bruckner:2016:TDC, author = "Charlotte Br{\"u}ckner and Bernd Engels", title = "A theoretical description of charge reorganization energies in molecular organic {P}-type semiconductors", journal = j-J-COMPUT-CHEM, volume = "37", number = "15", pages = "1335--1344", day = "5", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24325", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Sergentu:2016:SIA, author = "Dumitru-Claudiu Sergentu and Gr{\'e}goire David and Gilles Montavon and R{\'e}mi Maurice and Nicolas Galland", title = "Scrutinizing ``Invisible'' astatine: a challenge for modern density functionals", journal = j-J-COMPUT-CHEM, volume = "37", number = "15", pages = "1345--1354", day = "5", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24326", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{El-Hamdi:2016:CAB, author = "Majid El-Hamdi and Miquel Sol{\`a} and Jordi Poater and Alexey Y. Timoshkin", title = "Complexes of adamantane-based group 13 {Lewis} acids and superacids: {Bonding} analysis and thermodynamics of hydrogen splitting", journal = j-J-COMPUT-CHEM, volume = "37", number = "15", pages = "1355--1362", day = "5", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24328", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Wang:2016:RMR, author = "Wei-Wei Wang and Jing-Shuang Dang and Xiang Zhao and Shigeru Nagase", title = "Regioselective multistep reconstructions of half-saturated zigzag carbon nanotubes", journal = j-J-COMPUT-CHEM, volume = "37", number = "15", pages = "1363--1366", day = "5", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24343", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Rusakova:2016:FEC, author = "Irina L. Rusakova and Yury Yu. Rusakov and Leonid B. Krivdin", title = "First example of the correlated calculation of the one-bond tellurium--carbon spin--spin coupling constants: Relativistic effects, vibrational corrections, and solvent effects", journal = j-J-COMPUT-CHEM, volume = "37", number = "15", pages = "1367--1372", day = "5", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24345", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Cukrowski:2016:IQF, author = "Ignacy Cukrowski and Paidamwoyo Mangondo", title = "Interacting quantum fragments-rooted preorganized-interacting fragments attributed relative molecular stability of the {Be$^{II}$} complexes of nitrilotriacetic acid and nitrilotri-$3$-propionic acid", journal = j-J-COMPUT-CHEM, volume = "37", number = "15", pages = "1373--1387", day = "5", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24346", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Hagras:2016:ETP, author = "Muhammad A. Hagras and Alexei A. Stuchebrukhov", title = "Electron tunneling in proteins program", journal = j-J-COMPUT-CHEM, volume = "37", number = "15", pages = "1388--1395", day = "5", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24348", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Martinez:2016:TER, author = "Juan Pablo Mart{\'\i}nez and Miquel Sol{\`a} and Alexander A. Voityuk", title = "Theoretical estimation of the rate of photoinduced charge transfer reactions in triphenylamine {C$_{60}$} donor--acceptor conjugate", journal = j-J-COMPUT-CHEM, volume = "37", number = "15", pages = "1396--1405", day = "5", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24355", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:06 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbg, author = "Anonymous", title = "Cover Image, Volume 37, Issue 16", journal = j-J-COMPUT-CHEM, volume = "37", number = "16", pages = "i--i", day = "15", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24406", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIb, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "37", number = "16", pages = "1407--1412", day = "15", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24085", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Awasthi:2016:SFE, author = "Shalini Awasthi and Venkat Kapil and Nisanth N. Nair", title = "Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics", journal = j-J-COMPUT-CHEM, volume = "37", number = "16", pages = "1413--1424", day = "15", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24349", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Cao:2016:HEI, author = "Yixiang Cao and Thomas Hughes and Dave Giesen and Mathew D. Halls and Alexander Goldberg and Tati Reddy Vadicherla and Madhavi Sastry and Bhargav Patel and Woody Sherman and Andrew L. Weisman and Richard A. Friesner", title = "Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules", journal = j-J-COMPUT-CHEM, volume = "37", number = "16", pages = "1425--1441", day = "15", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24350", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Porsev:2016:TDS, author = "Vitaly V. Porsev and Andrei V. Bandura and Robert A. Evarestov", title = "Temperature dependence of strain energy and thermodynamic properties of {V$_2$O$_5$}-based single-walled nanotubes: Zone-folding approach", journal = j-J-COMPUT-CHEM, volume = "37", number = "16", pages = "1442--1450", day = "15", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24354", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Tsuneda:2016:RBO, author = "Takao Tsuneda and Raman K. Singh and Ayako Nakata", title = "Relationship between orbital energy gaps and excitation energies for long-chain systems", journal = j-J-COMPUT-CHEM, volume = "37", number = "16", pages = "1451--1462", day = "15", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24357", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Lombardi:2016:ETD, author = "Andrea Lombardi and Fernando Pirani and Antonio Lagan{\`a} and Massimiliano Bartolomei", title = "Energy transfer dynamics and kinetics of elementary processes (promoted) by gas-phase {CO$_2$--N$_2$} collisions: Selectivity control by the anisotropy of the interaction", journal = j-J-COMPUT-CHEM, volume = "37", number = "16", pages = "1463--1475", day = "15", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24359", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Chen:2016:NMA, author = "Zhenlian Chen and Jun Li", title = "A new method applicable to study solid compounds with multiple polyhedral structures", journal = j-J-COMPUT-CHEM, volume = "37", number = "16", pages = "1476--1483", day = "15", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24360", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Borthakur:2016:TST, author = "Bitupon Borthakur and Bernard Silvi and Rian D. Dewhurst and Ashwini K. Phukan", title = "Theoretical strategies toward stabilization of singlet remote {N}-heterocyclic carbenes", journal = j-J-COMPUT-CHEM, volume = "37", number = "16", pages = "1484--1490", day = "15", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24362", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Kendrick:2016:SNU, author = "John Kendrick and Andrew D. Burnett", title = "Software News and Updates: {PDielec}: the calculation of infrared and terahertz absorption for powdered crystals", journal = j-J-COMPUT-CHEM, volume = "37", number = "16", pages = "1491--1504", day = "15", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24344", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Nath:2016:SNU, author = "Shilpa R. Nath and Sudheer S. Kurup and Kaustubh A. Joshi", title = "Software News and Updates: {PyGlobal}: a toolkit for automated compilation of {DFT-based} descriptors", journal = j-J-COMPUT-CHEM, volume = "37", number = "16", pages = "1505--1510", day = "15", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24356", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Hermann:2016:SNU, author = "Gunter Hermann and Vincent Pohl and Jean Christophe Tremblay and Beate Paulus and Hans-Christian Hege and Axel Schild", title = "Software News and Updates: {ORBKIT}: a modular {Python} toolbox for cross-platform postprocessing of quantum chemical wavefunction data", journal = j-J-COMPUT-CHEM, volume = "37", number = "16", pages = "1511--1520", day = "15", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24358", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; https://www.math.utah.edu/pub/tex/bib/python.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Mogo:2016:SNU, author = "C{\'e}sar Mogo and Jo{\~a}o Brand{\~a}o", title = "Software News and Updates: {$N$}-dimensional switch function for energy conservation in multiprocess reaction dynamics", journal = j-J-COMPUT-CHEM, volume = "37", number = "16", pages = "1521--1524", day = "15", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24361", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbh, author = "Anonymous", title = "Cover Image, Volume 37, Issue 17", journal = j-J-COMPUT-CHEM, volume = "37", number = "17", pages = "i--i", day = "30", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24413", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IId, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "37", number = "17", pages = "1525--1530", day = "30", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24153", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Moreira:2016:QMC, author = "N. L. Moreira and B. G. A. Brito and J. N. Teixeira Rabelo and Ladir C{\^a}ndido", title = "Quantum {Monte Carlo} study of the energetics of small hydrogenated and fluoride lithium clusters", journal = j-J-COMPUT-CHEM, volume = "37", number = "17", pages = "1531--1536", day = "30", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24363", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Alekseenko:2016:SGI, author = "Andrey Alekseenko and Olga Kononova and Yaroslav Kholodov and Kenneth A. Marx and Valeri Barsegov", title = "{SOP}-{GPU}: influence of solvent-induced hydrodynamic interactions on dynamic structural transitions in protein assemblies", journal = j-J-COMPUT-CHEM, volume = "37", number = "17", pages = "1537--1551", day = "30", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24368", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Zarycz:2016:CSB, author = "Natalia Zarycz and Patricio F. Provasi and Gabriel I. Pagola and Marta B. Ferraro and Stefano Pelloni and Paolo Lazzeretti", title = "Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules", journal = j-J-COMPUT-CHEM, volume = "37", number = "17", pages = "1552--1558", day = "30", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24369", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Xu:2016:STS, author = "Xianjin Xu and Zhiwei Ma and Hongmin Sun and Xiaoqin Zou", title = "{SM-TF}: a structural database of small molecule-transcription factor complexes", journal = j-J-COMPUT-CHEM, volume = "37", number = "17", pages = "1559--1564", day = "30", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24370", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Chen:2016:WFE, author = "Changjun Chen and Yanzhao Huang", title = "Walking freely in the energy and temperature space by the modified replica exchange molecular dynamics method", journal = j-J-COMPUT-CHEM, volume = "37", number = "17", pages = "1565--1575", day = "30", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24371", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Deb:2016:RTL, author = "Indrajit Deb and Rupak Pal and Joanna Sarzynska and Ansuman Lahiri", title = "Reparameterizations of the $ \chi $ torsion and {Lennard-Jones} $ \sigma $ parameters improve the conformational characteristics of modified uridines", journal = j-J-COMPUT-CHEM, volume = "37", number = "17", pages = "1576--1588", day = "30", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24374", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Olsson:2016:CLB, author = "Martin A. Olsson and P{\"a}r S{\"o}derhjelm and Ulf Ryde", title = "Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level", journal = j-J-COMPUT-CHEM, volume = "37", number = "17", pages = "1589--1600", day = "30", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24375", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Bellinger:2016:IPS, author = "Daniel Bellinger and Volker Settels and Wenlan Liu and Reinhold F. Fink and Bernd Engels", title = "Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials", journal = j-J-COMPUT-CHEM, volume = "37", number = "17", pages = "1601--1610", day = "30", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24376", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Tusar:2016:HBH, author = "Simona Tu{\v{s}}ar and Antonija Lesar", title = "Hydrogen bonding in the hydroxysulfinyl radical-formic acid-water system: a theoretical study", journal = j-J-COMPUT-CHEM, volume = "37", number = "17", pages = "1611--1625", day = "30", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24378", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Akimov:2016:SNU, author = "Alexey V. Akimov", title = "Software News and Updates: {Libra}: an open-source ``methodology discovery'' library for quantum and classical dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "37", number = "17", pages = "1626--1649", day = "30", month = jun, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24367", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Jun 3 07:11:07 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/gnu.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbi, author = "Anonymous", title = "Cover Image, Volume 37, Issue 18", journal = j-J-COMPUT-CHEM, volume = "37", number = "18", pages = "i--i", day = "5", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24429", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:22 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIf, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "37", number = "18", pages = "1651--1656", day = "5", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24089", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:22 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Sahoo:2016:CGQ, author = "Sudhir K. Sahoo and Nisanth N. Nair", title = "{CPMD\slash GULP QM\slash MM} interface for modeling periodic solids: Implementation and its application in the study of {Y}-zeolite supported {Rh$_n$} clusters", journal = j-J-COMPUT-CHEM, volume = "37", number = "18", pages = "1657--1667", day = "5", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24379", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:22 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Yu:2016:PPA, author = "Donghai Yu and Ruobing Du and Ji-Chang Xiao", title = "{pK} a prediction for acidic phosphorus-containing compounds using multiple linear regression with computational descriptors", journal = j-J-COMPUT-CHEM, volume = "37", number = "18", pages = "1668--1671", day = "5", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24381", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:22 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Zaccaria:2016:IST, author = "Francesco Zaccaria and Lando P. Wolters and C{\'e}lia Fonseca Guerra and Laura Orian", title = "Insights on selenium and tellurium diaryldichalcogenides: a benchmark {DFT} study", journal = j-J-COMPUT-CHEM, volume = "37", number = "18", pages = "1672--1680", day = "5", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24383", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:22 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Harris:2016:PEE, author = "Travis V. Harris and Robert K. Szilagyi", title = "Protein environmental effects on iron-sulfur clusters: a set of rules for constructing computational models for inner and outer coordination spheres", journal = j-J-COMPUT-CHEM, volume = "37", number = "18", pages = "1681--1696", day = "5", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24384", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:22 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Jones:2016:MHD, author = "Leighton Jones and Benjamin J. Whitaker", title = "Modeling a halogen dance reaction mechanism: a density functional theory study", journal = j-J-COMPUT-CHEM, volume = "37", number = "18", pages = "1697--1703", day = "5", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24385", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:22 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Holmes:2016:ABV, author = "Sean T. Holmes and Fahri Alkan and Robbie J. Iuliucci and Karl T. Mueller and Cecil Dybowski", title = "Analysis of the bond-valence method for calculating {$^{29}$Si} and {$^{31}$P} magnetic shielding in covalent network solids", journal = j-J-COMPUT-CHEM, volume = "37", number = "18", pages = "1704--1710", day = "5", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24389", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:22 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Reif:2016:RAC, author = "Maria M. Reif and Martin Zacharias", title = "Rapid approximate calculation of water binding free energies in the whole hydration domain of (bio)macromolecules", journal = j-J-COMPUT-CHEM, volume = "37", number = "18", pages = "1711--1724", day = "5", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24390", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:22 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Jia:2016:NHR, author = "Zhiguang Jia and Jianhan Chen", title = "Necessity of high-resolution for coarse-grained modeling of flexible proteins", journal = j-J-COMPUT-CHEM, volume = "37", number = "18", pages = "1725--1733", day = "5", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24391", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:22 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Yang:2016:SNUb, author = "Yuedong Yang and Jian Zhan and Yaoqi Zhou", title = "Software News and Updates: {SPOT-Ligand}: Fast and effective structure-based virtual screening by binding homology search according to ligand and receptor similarity", journal = j-J-COMPUT-CHEM, volume = "37", number = "18", pages = "1734--1739", day = "5", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24380", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:22 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{deVaca:2016:SNU, author = "Israel Cabeza de Vaca and Sandra Acebes and Victor Guallar", title = "Software News and Updates: Ecoupling server: a tool to compute and analyze electronic couplings", journal = j-J-COMPUT-CHEM, volume = "37", number = "18", pages = "1740--1745", day = "5", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24392", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:22 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbj, author = "Anonymous", title = "Cover Image, Volume 37, Issue 19", journal = j-J-COMPUT-CHEM, volume = "37", number = "19", pages = "i--i", day = "15", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24432", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIg, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "37", number = "19", pages = "1747--1747", day = "15", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24157", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Holguin-Gallego:2016:ECI, author = "Fernando Jos{\'e} Holgu{\'\i}n-Gallego and Rodrigo Ch{\'a}vez-Calvillo and Marco Garc{\'\i}a-Revilla and Evelio Francisco and {\'A}ngel Mart{\'\i}n Pend{\'a}s and Tom{\'a}s Rocha-Rinza", title = "Electron correlation in the interacting quantum atoms partition via coupled-cluster {Lagrangian} densities", journal = j-J-COMPUT-CHEM, volume = "37", number = "19", pages = "1753--1765", day = "15", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24372", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Zabojnikova:2016:IPS, author = "Tereza Z{\'a}bojn{\'\i}kov{\'a} and Radim Cajzl and Jakob Kljun and Zden{\v{e}}k Chval and Iztok Turel and Jaroslav V. Burda", title = "Interactions of the ``piano-stool'' {[ruthenium(II)($ \eta^6$-arene)(quinolone)Cl]$^+$} complexes with water; {DFT} computational study", journal = j-J-COMPUT-CHEM, volume = "37", number = "19", pages = "1766--1780", day = "15", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24373", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Mignon:2016:CTS, author = "David Mignon and Thomas Simonson", title = "Comparing three stochastic search algorithms for computational protein design: {Monte Carlo}, replica exchange {Monte Carlo}, and a multistart, steepest-descent heuristic", journal = j-J-COMPUT-CHEM, volume = "37", number = "19", pages = "1781--1793", day = "15", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24393", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Vogt-Geisse:2016:CPR, author = "Stefan Vogt-Geisse and Alejandro Toro-Labb{\'e}", title = "Chemical potential and reaction electronic flux in symmetry controlled reactions", journal = j-J-COMPUT-CHEM, volume = "37", number = "19", pages = "1794--1800", day = "15", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24394", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Vasilevskaya:2016:MAQ, author = "Tatiana Vasilevskaya and Maria G. Khrenova and Alexander V. Nemukhin and Walter Thiel", title = "Methodological aspects of {QM\slash MM} calculations: a case study on matrix metalloproteinase-2", journal = j-J-COMPUT-CHEM, volume = "37", number = "19", pages = "1801--1809", day = "15", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24395", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Blomberg:2016:IFE, author = "Margareta R. A. Blomberg and Per E. M. Siegbahn", title = "Improved free energy profile for reduction of {NO} in cytochrome c dependent nitric oxide reductase {(cNOR)}", journal = j-J-COMPUT-CHEM, volume = "37", number = "19", pages = "1810--1818", day = "15", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24396", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Procacci:2016:REC, author = "Piero Procacci", title = "Reformulating the entropic contribution in molecular docking scoring functions", journal = j-J-COMPUT-CHEM, volume = "37", number = "19", pages = "1819--1827", day = "15", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24397", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Koster:2016:AAI, author = "Andreas K{\"o}ster and Thomas Spura and G{\'a}bor Rutkai and Jan Kessler and Hendrik Wiebeler and Jadran Vrabec and Thomas D. K{\"u}hne", title = "Assessing the accuracy of improved force-matched water models derived from ab initio molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "37", number = "19", pages = "1828--1838", day = "15", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24398", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Kwon:2016:SCE, author = "Junpyo Kwon and Myeongsang Lee and Sungsoo Na", title = "Sodium chloride's effect on self-assembly of diphenylalanine bilayer", journal = j-J-COMPUT-CHEM, volume = "37", number = "19", pages = "1839--1846", day = "15", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24404", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Kosenkov:2016:SNU, author = "Dmytro Kosenkov", title = "Software News and Updates: {PyFREC}: Software for {F{\"o}rster} electronic coupling evaluation in molecular fragments", journal = j-J-COMPUT-CHEM, volume = "37", number = "19", pages = "1847--1854", day = "15", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24401", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbk, author = "Anonymous", title = "Cover Image, Volume 37, Issue 20", journal = j-J-COMPUT-CHEM, volume = "37", number = "20", pages = "i--i", day = "30", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24445", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIh, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "37", number = "20", pages = "1855--1855", day = "30", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24093", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Kingsley:2016:RPP, author = "Laura J. Kingsley and Juan Esquivel-Rodr{\'\i}guez and Ying Yang and Daisuke Kihara and Markus A. Lill", title = "Ranking protein--protein docking results using steered molecular dynamics and potential of mean force calculations", journal = j-J-COMPUT-CHEM, volume = "37", number = "20", pages = "1861--1865", day = "30", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24412", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Scemama:2016:QMC, author = "Anthony Scemama and Thomas Applencourt and Emmanuel Giner and Michel Caffarel", title = "Quantum {Monte Carlo} with very large multideterminant wavefunctions", journal = j-J-COMPUT-CHEM, volume = "37", number = "20", pages = "1866--1875", day = "30", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24382", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Makarewicz:2016:NIF, author = "Emilia Makarewicz and Jan Lundell and Agnieszka J. Gordon and Slawomir Berski", title = "On the nature of interactions in the {F$_2$OXe$^{\ldots }$NCCH$_3$} complex: Is there the {Xe(IV)\bond N} bond?", journal = j-J-COMPUT-CHEM, volume = "37", number = "20", pages = "1876--1886", day = "30", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24402", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Norby:2016:MME, author = "Morten S. N{\o}rby and J{\'o}gvan Magnus Haugaard Olsen and Jacob Kongsted and Hans J{\o}rgen Aagard Jensen", title = "Multipole moments for embedding potentials: {Exploring} different atomic allocation algorithms", journal = j-J-COMPUT-CHEM, volume = "37", number = "20", pages = "1887--1896", day = "30", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24403", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Huwald:2016:CMD, author = "Jan Huwald and Stephan Richter and Bashar Ibrahim and Peter Dittrich", title = "Compressing molecular dynamics trajectories: Breaking the one-bit-per-sample barrier", journal = j-J-COMPUT-CHEM, volume = "37", number = "20", pages = "1897--1906", day = "30", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24405", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Gan:2016:SIR, author = "Li-Hua Gan and Dan Lei and Patrick W. Fowler", title = "Structural interconnections and the role of heptagonal rings in endohedral trimetallic nitride template fullerenes", journal = j-J-COMPUT-CHEM, volume = "37", number = "20", pages = "1907--1913", day = "30", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24407", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Herrmann:2016:QCS, author = "Nils Herrmann and Norah Heinz and Michael Dolg and Xiaoyan Cao", title = "Quantum chemical study of the autoxidation of ascorbate", journal = j-J-COMPUT-CHEM, volume = "37", number = "20", pages = "1914--1923", day = "30", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24408", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Nozaki:2016:TSL, author = "Hiroo Nozaki and Yosuke Fujii and Kazuhide Ichikawa and Taku Watanabe and Yuichi Aihara and Akitomo Tachibana", title = "Theoretical study of lithium ionic conductors by electronic stress tensor density and electronic kinetic energy density", journal = j-J-COMPUT-CHEM, volume = "37", number = "20", pages = "1924--1934", day = "30", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24409", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Tahat:2016:MEV, author = "Amani Tahat and Jordi Mart{\'\i}", title = "Multistate empirical valence bond study of temperature and confinement effects on proton transfer in water inside hydrophobic nanochannels", journal = j-J-COMPUT-CHEM, volume = "37", number = "20", pages = "1935--1946", day = "30", month = jul, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24411", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:23 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbl, author = "Anonymous", title = "Cover Image, Volume 37, Issue 21", journal = j-J-COMPUT-CHEM, volume = "37", number = "21", pages = "i--i", day = "05", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24450", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbm, author = "Anonymous", title = "Cover Image, Volume 37, Issue 21", journal = j-J-COMPUT-CHEM, volume = "37", number = "21", pages = "ii--ii", day = "05", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24451", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIi, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "37", number = "21", pages = "1947--1952", day = "05", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24161", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Torres:2016:SAA, author = "Ana M. Torres and Steve Scheiner and Ajit K. Roy and Andr{\'e}s M. Garay-Tapia and John Bustamante and Tapas Kar", title = "Segmentation and additive approach: a reliable technique to study noncovalent interactions of large molecules at the surface of single-wall carbon nanotubes", journal = j-J-COMPUT-CHEM, volume = "37", number = "21", pages = "1953--1961", day = "05", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24414", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Urquiza-Carvalho:2016:ASE, author = "Gabriel Aires Urquiza-Carvalho and Wallace Duarte Fragoso and Gerd Bruno Rocha", title = "Assessment of semiempirical enthalpy of formation in solution as an effective energy function to discriminate native-like structures in protein decoy sets", journal = j-J-COMPUT-CHEM, volume = "37", number = "21", pages = "1962--1972", day = "05", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24415", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Abramyan:2016:CAM, author = "Tigran M. Abramyan and James A. Snyder and Aby A. Thyparambil and Steven J. Stuart and Robert A. Latour", title = "Cluster analysis of molecular simulation trajectories for systems where both conformation and orientation of the sampled states are important", journal = j-J-COMPUT-CHEM, volume = "37", number = "21", pages = "1973--1982", day = "05", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24416", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Nishizawa:2016:TPA, author = "Hiroaki Nishizawa and Yoshifumi Nishimura and Masato Kobayashi and Stephan Irle and Hiromi Nakai", title = "Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation", journal = j-J-COMPUT-CHEM, volume = "37", number = "21", pages = "1983--1992", day = "05", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24419", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Janesko:2016:TAE, author = "Benjamin G. Janesko", title = "Topological analysis of the electron delocalization range", journal = j-J-COMPUT-CHEM, volume = "37", number = "21", pages = "1993--2005", day = "05", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24421", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Lamiable:2016:CAH, author = "A. Lamiable and P. Thevenet and P. Tuff{\'e}ry", title = "A critical assessment of hidden {Markov} model sub-optimal sampling strategies applied to the generation of peptide {$3$D} models", journal = j-J-COMPUT-CHEM, volume = "37", number = "21", pages = "2006--2016", day = "05", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24422", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Nagai:2016:UMS, author = "Tetsuro Nagai and George A. Pantelopulos and Takuya Takahashi and John E. Straub", title = "On the use of mass scaling for stable and efficient simulated tempering with molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "37", number = "21", pages = "2017--2028", day = "05", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24430", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ramsey:2016:SNU, author = "Steven Ramsey and Crystal Nguyen and Romelia Salomon-Ferrer and Ross C. Walker and Michael K. Gilson and Tom Kurtzman", title = "Software News and Updates: Solvation thermodynamic mapping of molecular surfaces in {AmberTools}: {GIST}", journal = j-J-COMPUT-CHEM, volume = "37", number = "21", pages = "2029--2037", day = "05", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24417", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Wolf:2016:ECG, author = "Maarten G. Wolf and Martin Hoefling and Camilo Aponte-Santamar{\'\i}a and Helmut Grubm{\"u}ller and Gerrit Groenhof", title = "Erratum: {Corrigendum: {\tt g\_membed}: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation}", journal = j-J-COMPUT-CHEM, volume = "37", number = "21", pages = "2038--2038", day = "05", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24386", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Wolf:2010:GEI}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbn, author = "Anonymous", title = "Cover Image, Volume 37, Issue 22", journal = j-J-COMPUT-CHEM, volume = "37", number = "22", pages = "i--i", day = "15", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24454", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIj, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "37", number = "22", pages = "2039--2043", day = "15", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24097", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Klimenko:2016:NEA, author = "Kyrylo Klimenko and Victor Kuz'min and Liudmila Ognichenko and Leonid Gorb and Manoj Shukla and Natalia Vinas and Edward Perkins and Pavel Polishchuk and Anatoly Artemenko and Jerzy Leszczynski", title = "Novel enhanced applications of {QSPR} models: Temperature dependence of aqueous solubility", journal = j-J-COMPUT-CHEM, volume = "37", number = "22", pages = "2045--2051", day = "15", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24424", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Schroder:2016:EDA, author = "Heiner Schr{\"o}der and Tobias Schwabe", title = "Efficient determination of accurate atomic polarizabilities for polarizeable embedding calculations", journal = j-J-COMPUT-CHEM, volume = "37", number = "22", pages = "2052--2059", day = "15", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24425", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Rick:2016:PCT, author = "Steven W. Rick", title = "A polarizable, charge transfer model of water using the {Drude} oscillator", journal = j-J-COMPUT-CHEM, volume = "37", number = "22", pages = "2060--2066", day = "15", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24426", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Elking:2016:TAF, author = "Dennis M. Elking", title = "Torque and atomic forces for {Cartesian} tensor atomic multipoles with an application to crystal unit cell optimization", journal = j-J-COMPUT-CHEM, volume = "37", number = "22", pages = "2067--2080", day = "15", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24427", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Smiga:2016:AKS, author = "Szymon {\'S}miga and Fabio Della Sala and Adam Buksztel and Ireneusz Grabowski and Eduardo Fabiano", title = "Accurate {Kohn--Sham} ionization potentials from scaled-opposite-spin second-order optimized effective potential methods", journal = j-J-COMPUT-CHEM, volume = "37", number = "22", pages = "2081--2090", day = "15", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24436", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Weidlich:2016:SNU, author = "Iwona E. Weidlich and Igor V. Filippov", title = "Software News and Updates: Using the {Gini} coefficient to measure the chemical diversity of small-molecule libraries", journal = j-J-COMPUT-CHEM, volume = "37", number = "22", pages = "2091--2097", day = "15", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24423", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Kuttel:2016:SNU, author = "Michelle M. Kuttel and Jonas St{\aa}hle and G{\"o}ran Widmalm", title = "Software News and Updates: {CarbBuilder}: Software for building molecular models of complex oligo- and polysaccharide structures", journal = j-J-COMPUT-CHEM, volume = "37", number = "22", pages = "2098--2105", day = "15", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24428", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ioannidis:2016:SNU, author = "Efthymios I. Ioannidis and Terry Z. H. Gani and Heather J. Kulik", title = "Software News and Updates: {molSimplify}: a toolkit for automating discovery in inorganic chemistry", journal = j-J-COMPUT-CHEM, volume = "37", number = "22", pages = "2106--2117", day = "15", month = aug, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24437", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbo, author = "Anonymous", title = "Cover Image, Volume 37, Issue 23", journal = j-J-COMPUT-CHEM, volume = "37", number = "23", pages = "i--i", day = "5", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24458", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbp, author = "Anonymous", title = "Cover Image, Volume 37, Issue 23", journal = j-J-COMPUT-CHEM, volume = "37", number = "23", pages = "ii--ii", day = "5", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24459", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbq, author = "Anonymous", title = "Cover Image, Volume 37, Issue 23", journal = j-J-COMPUT-CHEM, volume = "37", number = "23", pages = "iii--iii", day = "5", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24460", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIk, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "37", number = "23", pages = "2119--2123", day = "5", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24165", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Loboda:2016:DQP, author = "Oleksandr Loboda and Francesca Ingrosso and Manuel F. Ruiz-L{\'o}pez and Heribert Reis and Claude Millot", title = "Dipole and quadrupole polarizabilities of the water molecule as a function of geometry", journal = j-J-COMPUT-CHEM, volume = "37", number = "23", pages = "2125--2132", day = "5", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24431", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Tantardini:2016:SFP, author = "Christian Tantardini and Davide Ceresoli and Enrico Benassi", title = "Source function and plane waves: Toward complete {Bader} analysis", journal = j-J-COMPUT-CHEM, volume = "37", number = "23", pages = "2133--2139", day = "5", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24433", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Kanematsu:2016:IUE, author = "Yusuke Kanematsu and Masanori Tachikawa and Yu Takano", title = "Inverse {Ubbelohde} effect in the short hydrogen bond of photosystem {II}: Relation between {H\slash D} isotope effect and symmetry in potential energy profile", journal = j-J-COMPUT-CHEM, volume = "37", number = "23", pages = "2140--2145", day = "5", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24438", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Stehr:2016:CCM, author = "Vera Stehr and Reinhold F. Fink and Carsten Deibel and Bernd Engels", title = "Charge carrier mobilities in organic semiconductor crystals based on the spectral overlap", journal = j-J-COMPUT-CHEM, volume = "37", number = "23", pages = "2146--2156", day = "5", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24441", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Gong:2016:ACD, author = "Xiping Gong and Zhenhua Chen and Wei Wu", title = "The application of {Cholesky} decomposition in valence bond calculation", journal = j-J-COMPUT-CHEM, volume = "37", number = "23", pages = "2157--2162", day = "5", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24442", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Rossini:2016:EPS, author = "Emanuele Rossini and Ernst-Walter Knapp", title = "Erratum: {Proton solvation in protic and aprotic solvents [J. Comput. Chem. 2015, 37, 1082--1091]}", journal = j-J-COMPUT-CHEM, volume = "37", number = "23", pages = "2163--2164", day = "5", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24434", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:24 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Rossini:2016:PSP}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbr, author = "Anonymous", title = "Cover Image, Volume 37, Issue 24", journal = j-J-COMPUT-CHEM, volume = "37", number = "24", pages = "i--i", day = "15", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24471", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:25 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbs, author = "Anonymous", title = "Cover Image, Volume 37, Issue 24", journal = j-J-COMPUT-CHEM, volume = "37", number = "24", pages = "ii--ii", day = "15", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24472", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:25 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIl, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "37", number = "24", pages = "2165--2169", day = "15", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24101", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:25 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Arthur:2016:EIC, author = "Evan J. Arthur and Charles L. {Brooks III}", title = "Efficient implementation of constant {pH} molecular dynamics on modern graphics processors", journal = j-J-COMPUT-CHEM, volume = "37", number = "24", pages = "2171--2180", day = "15", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24435", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:25 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Witte:2016:ORC, author = "Matthias Witte and Benjamin Grimm-Lebsanft and Arne Goos and Stephan Binder and Michael R{\"u}bhausen and Martin Bernard and Adam Neuba and Serge Gorelsky and Uwe Gerstmann and Gerald Henkel and Wolf Gero Schmidt and Sonja Herres-Pawlis", title = "Optical response of the {Cu$_2$S$_2$} diamond core in {Cu2II(NGuaS)$_2$Cl$_2$}", journal = j-J-COMPUT-CHEM, volume = "37", number = "24", pages = "2181--2192", day = "15", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24439", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:25 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Choi:2016:PHC, author = "Sunghwan Choi and Oh-Kyoung Kwon and Jaewook Kim and Woo Youn Kim", title = "Performance of heterogeneous computing with graphics processing unit and many integrated core for {Hartree} potential calculations on a numerical grid", journal = j-J-COMPUT-CHEM, volume = "37", number = "24", pages = "2193--2201", day = "15", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24443", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:25 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ghara:2016:SSN, author = "Manas Ghara and Sudip Pan and Anand Kumar and Gabriel Merino and Pratim K. Chattaraj", title = "Structure, stability, and nature of bonding in carbon monoxide bound {EX3+} complexes {(E = group 14 element; X = H, F, Cl, Br, I)}", journal = j-J-COMPUT-CHEM, volume = "37", number = "24", pages = "2202--2211", day = "15", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24446", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:25 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Liu:2016:TSP, author = "Li-Hong Liu and Dan Wu and Shu-Hua Xia and Ganglong Cui", title = "Theoretical study on photooxidation mechanism of ruthenium complex {[Ru(II)-(bpy)$_2$ (TMBiimH$_2$)]$^{2+}$} with molecular oxygen", journal = j-J-COMPUT-CHEM, volume = "37", number = "24", pages = "2212--2219", day = "15", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24448", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:25 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Erlebach:2016:TCA, author = "Andreas Erlebach and Timm Ott and Christoph Otzen and Stephanie Schubert and Justyna Czaplewska and Ulrich S. Schubert and Marek Sierka", title = "Thermodynamic compatibility of actives encapsulated into {PEG-PLA} nanoparticles: In silico predictions and experimental verification", journal = j-J-COMPUT-CHEM, volume = "37", number = "24", pages = "2220--2227", day = "15", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24449", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:25 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Liu:2016:DTI, author = "Pingying Liu and Qiufeng Chen and Jing Ma", title = "Design of [2]rotaxane through image threshold segmentation of electrostatic potential image", journal = j-J-COMPUT-CHEM, volume = "37", number = "24", pages = "2228--2241", day = "15", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24452", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:25 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbt, author = "Anonymous", title = "Cover Image, Volume 37, Issue 25", journal = j-J-COMPUT-CHEM, volume = "37", number = "25", pages = "i--i", day = "30", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24479", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:25 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbu, author = "Anonymous", title = "Cover Image, Volume 37, Issue 25", journal = j-J-COMPUT-CHEM, volume = "37", number = "25", pages = "ii--ii", day = "30", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24480", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:25 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIm, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "37", number = "25", pages = "2243--2247", day = "30", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24169", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:25 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Dolbundalchok:2016:GCI, author = "Praphasiri Dolbundalchok and Daniel Pel{\'a}ez and Emad F. Aziz and Annika Bande", title = "Geometrical control of the interatomic {Coulombic} decay process in quantum dots for infrared photodetectors", journal = j-J-COMPUT-CHEM, volume = "37", number = "25", pages = "2249--2259", day = "30", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24410", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:25 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Gross:2016:LED, author = "Lynn Gro{\ss} and Carmen Herrmann", title = "Local electric dipole moments: a generalized approach", journal = j-J-COMPUT-CHEM, volume = "37", number = "25", pages = "2260--2265", day = "30", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24440", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:25 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Li:2016:SFC, author = "Jingbai Li and Giovana da Silva Ramos and Andrey Yu Rogachev", title = "Stability of functionalized corannulene cations {[R-C$_{20}$H$_{10}$]$^+$}: an influence of the nature of {R-Group}", journal = j-J-COMPUT-CHEM, volume = "37", number = "25", pages = "2266--2278", day = "30", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24444", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:25 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Martinez-Araya:2016:GOF, author = "Jorge I. Mart{\'\i}nez-Araya", title = "A generalized operational formula based on total electronic densities to obtain {$3$D} pictures of the dual descriptor to reveal nucleophilic and electrophilic sites accurately on closed-shell molecules", journal = j-J-COMPUT-CHEM, volume = "37", number = "25", pages = "2279--2303", day = "30", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24453", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:25 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Seino:2016:IBE, author = "Junji Seino and Hiromi Nakai", title = "Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit", journal = j-J-COMPUT-CHEM, volume = "37", number = "25", pages = "2304--2315", day = "30", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24455", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:25 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Li:2016:NSB, author = "Xiaojun Li and Zhijun Yan and Shuna Li", title = "The nature of structure and bonding between transition metal and mixed {Si\bond Ge} tetramers: a $ 20$-electron superatom system", journal = j-J-COMPUT-CHEM, volume = "37", number = "25", pages = "2316--2323", day = "30", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24456", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:25 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Gross:2016:SNU, author = "Lynn Gro{\ss} and Carmen Herrmann", title = "Software News and Updates: {GenLocDip}: a Generalized Program to Calculate and Visualize Local Electric Dipole Moments", journal = j-J-COMPUT-CHEM, volume = "37", number = "25", pages = "2324--2334", day = "30", month = sep, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24420", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Sep 2 10:22:25 MDT 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbv, author = "Anonymous", title = "Cover Image, Volume 37, Issue 26", journal = j-J-COMPUT-CHEM, volume = "37", number = "26", pages = "i--i", day = "5", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24484", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:23 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbw, author = "Anonymous", title = "Cover Image, Volume 37, Issue 26", journal = j-J-COMPUT-CHEM, volume = "37", number = "26", pages = "ii--ii", day = "5", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24485", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:23 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIn, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "37", number = "26", pages = "2335--2339", day = "5", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24105", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:23 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ueno-Noto:2016:WMI, author = "Kaori Ueno-Noto and Keiko Takano", title = "Water molecules inside protein structure affect binding of monosaccharides with {HIV-1} antibody {2G12}", journal = j-J-COMPUT-CHEM, volume = "37", number = "26", pages = "2341--2348", day = "5", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24447", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:23 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Wang:2016:PHF, author = "Ruixing Wang and Mikhail Ozhgibesov and Hajime Hirao", title = "Partial {Hessian} fitting for determining force constant parameters in molecular mechanics", journal = j-J-COMPUT-CHEM, volume = "37", number = "26", pages = "2349--2359", day = "5", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24457", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:23 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Paschoal:2016:PPN, author = "D. Paschoal and C. Fonseca Guerra and M. A. L. de Oliveira and T. C. Ramalho and H. F. {Dos Santos}", title = "Predicting {Pt-195 NMR} chemical shift using new relativistic all-electron basis set", journal = j-J-COMPUT-CHEM, volume = "37", number = "26", pages = "2360--2373", day = "5", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24461", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:23 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Boese:2016:AAE, author = "A. Daniel Boese and Joachim Sauer", title = "Accurate adsorption energies for small molecules on oxide surfaces: {CH$_4$ \slash MgO(001)} and {C$_2$H$_6$ \slash MgO(001)}", journal = j-J-COMPUT-CHEM, volume = "37", number = "26", pages = "2374--2385", day = "5", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24462", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:23 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Liu:2016:MIM, author = "Jiahui Liu and Yiying Zheng and Ying Liu and Haiyan Yuan and Jingping Zhang", title = "Mechanistic insight on ({E})-methyl 3-(2-aminophenyl)acrylate cyclization reaction by multicatalysis of solvent and substrate", journal = j-J-COMPUT-CHEM, volume = "37", number = "26", pages = "2386--2394", day = "5", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24463", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:23 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Koput:2016:IPE, author = "Jacek Koput", title = "Ab initio potential energy surface and vibration-rotation energy levels of silicon dicarbide, {SiC$_2$}", journal = j-J-COMPUT-CHEM, volume = "37", number = "26", pages = "2395--2402", day = "5", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24464", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:23 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbx, author = "Anonymous", title = "Cover Image, Volume 37, Issue 27", journal = j-J-COMPUT-CHEM, volume = "37", number = "27", pages = "i--i", day = "15", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24490", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIo, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "37", number = "27", pages = "2403--2407", day = "15", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24173", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Davie:2016:ILS, author = "Stuart J. Davie and Nicodemo {Di Pasquale} and Paul L. A. Popelier", title = "Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer", journal = j-J-COMPUT-CHEM, volume = "37", number = "27", pages = "2409--2422", day = "15", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24465", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Xiao:2016:AEM, author = "Xingqing Xiao and Michelle E. Hung and Joshua N. Leonard and Carol K. Hall", title = "Adding energy minimization strategy to peptide-design algorithm enables better search for {RNA}-binding peptides: Redesigned {$ \lambda N $} peptide binds {boxB RNA}", journal = j-J-COMPUT-CHEM, volume = "37", number = "27", pages = "2423--2435", day = "15", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24466", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Wang:2016:CPL, author = "Changhao Wang and Peter H. Nguyen and Kevin Pham and Danielle Huynh and Thanh-Binh Nancy Le and Hongli Wang and Pengyu Ren and Ray Luo", title = "Calculating protein--ligand binding affinities with {MMPBSA}: Method and error analysis", journal = j-J-COMPUT-CHEM, volume = "37", number = "27", pages = "2436--2446", day = "15", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24467", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ohnishi:2016:ECF, author = "Yu-ya Ohnishi and Seiichiro Ten-no", title = "Explicitly correlated frequency-independent second-order {Green}'s function for accurate ionization energies", journal = j-J-COMPUT-CHEM, volume = "37", number = "27", pages = "2447--2453", day = "15", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24468", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Fumanal:2016:DES, author = "Maria Fumanal and Chantal Daniel", title = "Description of excited states in {[Re(Imidazole)(CO)$_3$ (Phen)]$^+$} including solvent and spin-orbit coupling effects: Density functional theory versus multiconfigurational wavefunction approach", journal = j-J-COMPUT-CHEM, volume = "37", number = "27", pages = "2454--2466", day = "15", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24469", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Quapp:2016:RRT, author = "Wolfgang Quapp and Josep Maria Bofill", title = "Reaction rates in a theory of mechanochemical pathways", journal = j-J-COMPUT-CHEM, volume = "37", number = "27", pages = "2467--2478", day = "15", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24470", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVby, author = "Anonymous", title = "Cover Image, Volume 37, Issue 28", journal = j-J-COMPUT-CHEM, volume = "37", number = "28", pages = "i--i", day = "30", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24492", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIp, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "37", number = "28", pages = "2479--2483", day = "30", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24109", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Bazgier:2016:ERI, author = "V{\'a}clav Bazgier and Karel Berka and Michal Otyepka and Pavel Ban{\'a}{\v{s}}", title = "Exponential repulsion improves structural predictability of molecular docking", journal = j-J-COMPUT-CHEM, volume = "37", number = "28", pages = "2485--2494", day = "30", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24473", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Chakavorty:2016:ECB, author = "Arghya Chakavorty and Lin Li and Emil Alexov", title = "Electrostatic component of binding energy: Interpreting predictions from {Poisson--Boltzmann} equation and modeling protocols", journal = j-J-COMPUT-CHEM, volume = "37", number = "28", pages = "2495--2507", day = "30", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24475", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Jiajun:2016:STQ, author = "D. Jiajun and J. R. Maza and Y. Xu and T. Xu and R. Momen and S. R. Kirk and S. Jenkins", title = "A stress tensor and {QTAIM} perspective on the substituent effects of biphenyl subjected to torsion", journal = j-J-COMPUT-CHEM, volume = "37", number = "28", pages = "2508--2517", day = "30", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24476", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Lazarski:2016:DFT, author = "Roman {\L}azarski and Asbj{\"o}rn Manfred Burow and Luk{\'a}{\v{s}} Grajciar and Marek Sierka", title = "Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients", journal = j-J-COMPUT-CHEM, volume = "37", number = "28", pages = "2518--2526", day = "30", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24477", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Gutsev:2016:SPI, author = "Gennady L. Gutsev and Kalayu G. Belay and Lavrenty G. Gutsev and Bala R. Ramachandran", title = "Structure and properties of iron oxide clusters: From {Fe$_6$} to {Fe$_6$O$_{20}$} and from {Fe$_7$} to {Fe$_7$O$_{24}$}", journal = j-J-COMPUT-CHEM, volume = "37", number = "28", pages = "2527--2536", day = "30", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24478", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Pritchard:2016:HVE, author = "Benjamin P. Pritchard and Edmond Chow", title = "Horizontal vectorization of electron repulsion integrals", journal = j-J-COMPUT-CHEM, volume = "37", number = "28", pages = "2537--2546", day = "30", month = oct, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24483", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVbz, author = "Anonymous", title = "Cover Image, Volume 37, Issue 29", journal = j-J-COMPUT-CHEM, volume = "37", number = "29", pages = "i--i", day = "5", month = nov, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24510", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIq, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "37", number = "29", pages = "2547--2551", day = "5", month = nov, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24177", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Howell:2016:MCS, author = "Steven C. Howell and Xiangyun Qiu and Joseph E. Curtis", title = "{Monte Carlo} simulation algorithm for {B-DNA}", journal = j-J-COMPUT-CHEM, volume = "37", number = "29", pages = "2553--2563", day = "5", month = nov, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24474", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Hubin:2016:PRR, author = "Pierre O. Hubin and Denis Jacquemin and Laurence Leherte and Daniel P. Vercauteren", title = "Parameterization of the {ReaxFF} reactive force field for a proline-catalyzed aldol reaction", journal = j-J-COMPUT-CHEM, volume = "37", number = "29", pages = "2564--2572", day = "5", month = nov, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24481", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Spassov:2016:PDC, author = "Velin Z. Spassov and Lisa Yan", title = "A {pH}-dependent computational approach to the effect of mutations on protein stability", journal = j-J-COMPUT-CHEM, volume = "37", number = "29", pages = "2573--2587", day = "5", month = nov, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24482", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Hu:2016:QST, author = "Ming Xing Hu and Tianlv Xu and Roya Momen and Guo Huan and Steven R. Kirk and Samantha Jenkins and Michael Filatov", title = "A {QTAIM} and stress tensor investigation of the torsion path of a light-driven fluorene molecular rotary motor", journal = j-J-COMPUT-CHEM, volume = "37", number = "29", pages = "2588--2596", day = "5", month = nov, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24487", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Graf:2016:FEC, author = "Michael M. H. Graf and Manuela Maurer and Chris Oostenbrink", title = "Free-energy calculations of residue mutations in a tripeptide using various methods to overcome inefficient sampling", journal = j-J-COMPUT-CHEM, volume = "37", number = "29", pages = "2597--2605", day = "5", month = nov, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24488", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{DiPasquale:2016:SNU, author = "Nicodemo {Di Pasquale} and Michael Bane and Stuart J. Davie and Paul L. A. Popelier", title = "Software News and Updates: {FEREBUS}: Highly parallelized engine for kriging training", journal = j-J-COMPUT-CHEM, volume = "37", number = "29", pages = "2606--2616", day = "5", month = nov, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24486", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:24 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVca, author = "Anonymous", title = "Cover Image, Volume 37, Issue 30", journal = j-J-COMPUT-CHEM, volume = "37", number = "30", pages = "i--i", day = "15", month = nov, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24514", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIr, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "37", number = "30", pages = "2617--2621", day = "15", month = nov, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24113", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Katouda:2016:MPA, author = "Michio Katouda and Akira Naruse and Yukihiko Hirano and Takahito Nakajima", title = "Massively parallel algorithm and implementation of {RI-MP2} energy calculation for peta-scale many-core supercomputers", journal = j-J-COMPUT-CHEM, volume = "37", number = "30", pages = "2623--2633", day = "15", month = nov, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24491", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Liu:2016:KCG, author = "Hong Liu and You-Liang Zhu and Zhong-Yuan Lu and Florian M{\"u}ller-Plathe", title = "A kinetic chain growth algorithm in coarse-grained simulations", journal = j-J-COMPUT-CHEM, volume = "37", number = "30", pages = "2634--2646", day = "15", month = nov, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24495", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{SilvaLopez:2016:AAR, author = "Carlos {Silva Lopez} and Olalla {Nieto Faza} and Frank {De Proft} and Antonios Kolocouris", title = "Assessing the attractive\slash repulsive force balance in axial cyclohexane {C--H$_{ax}$ \dottedbond{}Y$_{ax}$} contacts: a combined computational analysis in monosubstituted cyclohexanes", journal = j-J-COMPUT-CHEM, volume = "37", number = "30", pages = "2647--2658", day = "15", month = nov, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24496", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Signorile:2016:RDF, author = "Matteo Signorile and Alessandro Damin and Francesca Bonino and Valentina Crocell{\`a} and Carlo Lamberti and Silvia Bordiga", title = "The role of dispersive forces determining the energetics of adsorption in {Ti} zeolites", journal = j-J-COMPUT-CHEM, volume = "37", number = "30", pages = "2659--2666", day = "15", month = nov, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24509", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Holec:2016:SNU, author = "Patrick V. Holec and Benjamin J. Hackel", title = "Software News and Updates: {PyMOL360}: Multi-user gamepad control of molecular visualization software", journal = j-J-COMPUT-CHEM, volume = "37", number = "30", pages = "2667--2669", day = "15", month = nov, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24489", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVcb, author = "Anonymous", title = "Cover Image, Volume 37, Issue 31", journal = j-J-COMPUT-CHEM, volume = "37", number = "31", pages = "i--i", day = "5", month = dec, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24525", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIs, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "37", number = "31", pages = "2671--2671", day = "5", month = dec, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24181", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Vyboishchikov:2016:CEC, author = "Sergei F. Vyboishchikov", title = "Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms", journal = j-J-COMPUT-CHEM, volume = "37", number = "31", pages = "2677--2686", day = "5", month = dec, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24493", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Iida:2016:VFE, author = "Shinji Iida and Tadaaki Mashimo and Takashi Kurosawa and Hironobu Hojo and Hiroya Muta and Yuji Goto and Yoshifumi Fukunishi and Haruki Nakamura and Junichi Higo", title = "Variation of free-energy landscape of the p53 {C}-terminal domain induced by acetylation: Enhanced conformational sampling", journal = j-J-COMPUT-CHEM, volume = "37", number = "31", pages = "2687--2700", day = "5", month = dec, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24494", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Nishizawa:2016:RQM, author = "Hiroaki Nishizawa and Hisashi Okumura", title = "Rapid {QM\slash MM} approach for biomolecular systems under periodic boundary conditions: Combination of the density-functional tight-binding theory and particle mesh {Ewald} method", journal = j-J-COMPUT-CHEM, volume = "37", number = "31", pages = "2701--2711", day = "5", month = dec, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24497", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Xu:2016:QST, author = "Tianlv Xu and James Farrell and Yuning Xu and Roya Momen and Steven R. Kirk and Samantha Jenkins and David J. Wales", title = "{QTAIM} and stress tensor interpretation of the {(H$_2$O)$_5$} potential energy surface", journal = j-J-COMPUT-CHEM, volume = "37", number = "31", pages = "2712--2721", day = "5", month = dec, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24498", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Guo:2016:DQT, author = "Huan Guo and Alejandro Morales-Bayuelo and Tianlv Xu and Roya Momen and Lingling Wang and Ping Yang and Steven R. Kirk and Samantha Jenkins", title = "Distinguishing and quantifying the torquoselectivity in competitive ring-opening reactions using the stress tensor and {QTAIM}", journal = j-J-COMPUT-CHEM, volume = "37", number = "31", pages = "2722--2733", day = "5", month = dec, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24499", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ngo:2016:FAD, author = "Son Tung Ngo and Huynh Minh Hung and Minh Tho Nguyen", title = "Fast and accurate determination of the relative binding affinities of small compounds to {HIV-1} protease using non-equilibrium work", journal = j-J-COMPUT-CHEM, volume = "37", number = "31", pages = "2734--2742", day = "5", month = dec, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24502", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:CIVcc, author = "Anonymous", title = "Cover Image, Volume 37, Issue 32", journal = j-J-COMPUT-CHEM, volume = "37", number = "32", pages = "i--i", day = "15", month = dec, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24663", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2016:IIu, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "37", number = "32", pages = "2743--2747", day = "15", month = dec, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24117", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Mohamed:2016:ESF, author = "Noor Asidah Mohamed and Richard T. Bradshaw and Jonathan W. Essex", title = "Evaluation of solvation free energies for small molecules with the {AMOEBA} polarizable force field", journal = j-J-COMPUT-CHEM, volume = "37", number = "32", pages = "2749--2758", day = "15", month = dec, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24500", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Maekawa:2016:RIO, author = "Shintaro Maekawa and Krzysztof Moorthi and Yasuteru Shigeta", title = "Refractive indices of organo-metallic and -metalloid compounds: a long-range corrected {DFT} study", journal = j-J-COMPUT-CHEM, volume = "37", number = "32", pages = "2759--2769", day = "15", month = dec, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24501", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Gresh:2016:CZM, author = "Nohad Gresh and David Perahia and Benoit de Courcy and Johanna Foret and C{\'e}line Roux and Lea El-Khoury and Jean-Philip Piquemal and Laurent Salmon", title = "Complexes of a {Zn}-metalloenzyme binding site with hydroxamate-containing ligands. {A} case for detailed benchmarkings of polarizable molecular mechanics\slash dynamics potentials when the experimental binding structure is unknown", journal = j-J-COMPUT-CHEM, volume = "37", number = "32", pages = "2770--2782", day = "15", month = dec, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24503", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Cukrowski:2016:SCT, author = "Ignacy Cukrowski and Filip Sagan and Mariusz Pawe{\l} Mitoraj", title = "On the Stability of Cis- and Trans-2-Butene Isomers. {An} Insight Based on the {FAMSEC}, {IQA}, and {ETS-NOCV} Schemes", journal = j-J-COMPUT-CHEM, volume = "37", number = "32", pages = "2783--2798", day = "15", month = dec, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24504", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Salehzadeh:2016:NEC, author = "Sadegh Salehzadeh and Farahnaz Maleki", title = "New equation for calculating total interaction energy in one noncyclic {ABC} triad and new insights into cooperativity of noncovalent bonds", journal = j-J-COMPUT-CHEM, volume = "37", number = "32", pages = "2799--2807", day = "15", month = dec, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24505", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Lee:2016:PGA, author = "Youhan Lee and Roberta Poloni and Jihan Kim", title = "Probing gas adsorption in {MOFs} using an efficient ab initio {Widom} insertion {Monte Carlo} method", journal = j-J-COMPUT-CHEM, volume = "37", number = "32", pages = "2808--2815", day = "15", month = dec, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24506", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Fraenkel:2016:ECI, author = "Dan Fraenkel", title = "Erratum: Corrigendum: Ion strength limit of computed excess functions based on the linearized {Poisson--Boltzmann} equation", journal = j-J-COMPUT-CHEM, volume = "37", number = "32", pages = "2816--2816", day = "15", month = dec, year = "2016", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24302", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:25 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Fraenkel:2015:ISL}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVa, author = "Anonymous", title = "Cover Image, Volume 38, Issue 1", journal = j-J-COMPUT-CHEM, volume = "38", number = "1", pages = "i--i", day = "05", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24675", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:26 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIa, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "1", pages = "1--5", day = "05", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24596", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:26 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Nakai:2017:EPS, author = "Hiromi Nakai and Takeshi Yoshikawa and Yutaro Nonaka", title = "Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems", journal = j-J-COMPUT-CHEM, volume = "38", number = "1", pages = "7--14", day = "05", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24507", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:26 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Wuttke:2017:VDI, author = "Axel Wuttke and Ricardo A. Mata", title = "Visualizing dispersion interactions through the use of local orbital spaces", journal = j-J-COMPUT-CHEM, volume = "38", number = "1", pages = "15--23", day = "05", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24508", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:26 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Nguyen:2017:ISA, author = "Duc D. Nguyen and Guo-Wei Wei", title = "The impact of surface area, volume, curvature, and {Lennard-Jones} potential to solvation modeling", journal = j-J-COMPUT-CHEM, volume = "38", number = "1", pages = "24--36", day = "05", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24512", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:26 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Koput:2017:IPEa, author = "Jacek Koput", title = "Ab initio potential energy surface and vibration-rotation energy levels of beryllium monohydroxide", journal = j-J-COMPUT-CHEM, volume = "38", number = "1", pages = "37--43", day = "05", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24515", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:26 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Munoz-Castro:2017:EBE, author = "Alvaro Mu{\~n}oz-Castro and R. Bruce King", title = "Evaluation of bonding, electron affinity, and optical properties of {M@C$_{28}$ (M = Zr, Hf, Th, and U)}: Role of $d$- and $f$-orbitals in endohedral fullerenes from relativistic {DFT} calculations", journal = j-J-COMPUT-CHEM, volume = "38", number = "1", pages = "44--50", day = "05", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24518", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:26 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Dohm:2017:SNU, author = "Sebastian Dohm and Eckhard Spohr and Martin Korth", title = "Software News and Updates: Developing adaptive {QM\slash MM} computer simulations for electrochemistry", journal = j-J-COMPUT-CHEM, volume = "38", number = "1", pages = "51--58", day = "05", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24513", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Thu Nov 17 09:16:26 MST 2016", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVb, author = "Anonymous", title = "Cover Image, Volume 38, Issue 2", journal = j-J-COMPUT-CHEM, volume = "38", number = "2", pages = "i--i", day = "15", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24532", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIb, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "2", pages = "59--63", day = "15", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24533", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Sharma:2017:UPP, author = "Ity Sharma and George A. Kaminski", title = "Using polarizable {POSSIM} force field and fuzzy-border continuum solvent model to calculate {pK$_a$} shifts of protein residues", journal = j-J-COMPUT-CHEM, volume = "38", number = "2", pages = "65--80", day = "15", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24519", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anderson:2017:RSZ, author = "James S. M. Anderson and Juan I. Rodr{\'\i}guez and Paul W. Ayers and Andreas W. G{\"o}tz", title = "Relativistic {(SR-ZORA)} quantum theory of atoms in molecules properties", journal = j-J-COMPUT-CHEM, volume = "38", number = "2", pages = "81--86", day = "15", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24520", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Benassi:2017:BDF, author = "Enrico Benassi", title = "Benchmarking of density functionals for a soft but accurate prediction and assignment of {$^1$H} and {$^{13}$C} {NMR} chemical shifts in organic and biological molecules", journal = j-J-COMPUT-CHEM, volume = "38", number = "2", pages = "87--92", day = "15", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24521", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Kirkpatrick:2017:ECI, author = "Charles C. Kirkpatrick and John N. Truong and Bruce A. Kowert", title = "$d$-electron count, ion-pairing and diagonal twist angles in metallo-bis(dithiolene) complexes", journal = j-J-COMPUT-CHEM, volume = "38", number = "2", pages = "93--100", day = "15", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24524", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Sumiya:2017:FRC, author = "Yosuke Sumiya and Tetsuya Taketsugu and Satoshi Maeda", title = "Full rate constant matrix contraction method for obtaining branching ratio of unimolecular decomposition", journal = j-J-COMPUT-CHEM, volume = "38", number = "2", pages = "101--109", day = "15", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24526", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Walters:2017:DDD, author = "Peter L. Walters and Thomas C. Allen and Nancy Makri", title = "Direct determination of discrete harmonic bath parameters from molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "38", number = "2", pages = "110--115", day = "15", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24527", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ehlert:2017:QBS, author = "Christopher Ehlert and Tillmann Klamroth", title = "The quest for best suited references for configuration interaction singles calculations of core excited states", journal = j-J-COMPUT-CHEM, volume = "38", number = "2", pages = "116--126", day = "15", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24531", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVc, author = "Anonymous", title = "Cover Image, Volume 38, Issue 3", journal = j-J-COMPUT-CHEM, volume = "38", number = "3", pages = "i--i", day = "30", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24698", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIc, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "3", pages = "127--131", day = "30", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24600", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Belzunces:2017:TSA, author = "Bastien Belzunces and Sophie Hoyau and Magali Benoit and Nathalie Tarrat and Fabienne Bessac", title = "Theoretical study of the atrazine pesticide interaction with pyrophyllite and {Ca$^{2+}$}-montmorillonite clay surfaces", journal = j-J-COMPUT-CHEM, volume = "38", number = "3", pages = "133--143", day = "30", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24530", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Gan:2017:CCB, author = "Li-Hua Gan and Rui Wu and Jian-Lei Tian and Joseph Clarke and Christopher Gibson and Patrick W. Fowler", title = "From {C$_{58}$} to {C$_{62}$} and back: Stability, structural similarity, and ring current", journal = j-J-COMPUT-CHEM, volume = "38", number = "3", pages = "144--151", day = "30", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24661", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Liu:2017:APL, author = "Song Liu and Lizhe Zhu and Fu Kit Sheong and Wei Wang and Xuhui Huang", title = "Adaptive partitioning by local density-peaks: an efficient density-based clustering algorithm for analyzing molecular dynamics trajectories", journal = j-J-COMPUT-CHEM, volume = "38", number = "3", pages = "152--160", day = "30", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24664", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Cvitkovic:2017:DME, author = "John P. Cvitkovic and George A. Kaminski", title = "Developing multisite empirical force field models for {Pt(II)} and cisplatin", journal = j-J-COMPUT-CHEM, volume = "38", number = "3", pages = "161--168", day = "30", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24665", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Wang:2017:ISD, author = "Cheng Wang and Yingkai Zhang", title = "Improving scoring-docking-screening powers of protein--ligand scoring functions using random forest", journal = j-J-COMPUT-CHEM, volume = "38", number = "3", pages = "169--177", day = "30", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24667", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Carvalho-Silva:2017:DTS, author = "Valter H. Carvalho-Silva and Vincenzo Aquilanti and Heibbe C. B. de Oliveira and Kleber C. Mundim", title = "Deformed transition-state theory: Deviation from {Arrhenius} behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime", journal = j-J-COMPUT-CHEM, volume = "38", number = "3", pages = "178--188", day = "30", month = jan, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24529", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVd, author = "Anonymous", title = "Cover Image, Volume 38, Issue 4", journal = j-J-COMPUT-CHEM, volume = "38", number = "4", pages = "i--i", day = "5", month = feb, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24710", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IId, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "4", pages = "189--193", day = "5", month = feb, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24536", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ghasemi:2017:RDS, author = "Fahimeh Ghasemi and Afshin Fassihi and Horacio P{\'e}rez-S{\'a}nchez and Alireza Mehri Dehnavi", title = "The role of different sampling methods in improving biological activity prediction using deep belief network", journal = j-J-COMPUT-CHEM, volume = "38", number = "4", pages = "195--203", day = "5", month = feb, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24671", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Pilme:2017:ELF, author = "Julien Pilm{\'e}", title = "Electron localization function from density components", journal = j-J-COMPUT-CHEM, volume = "38", number = "4", pages = "204--210", day = "5", month = feb, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24672", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Kajiwara:2017:ITM, author = "Yuta Kajiwara and Satoshi Yasuda and Yuuki Takamuku and Takeshi Murata and Masahiro Kinoshita", title = "Identification of thermostabilizing mutations for a membrane protein whose three-dimensional structure is unknown", journal = j-J-COMPUT-CHEM, volume = "38", number = "4", pages = "211--223", day = "5", month = feb, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24673", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Cardona-Serra:2017:IDI, author = "Salvador Cardona-Serra and Stefano Sanvito", title = "Influence of the dipolar interactions on the relative stability in spin crossover systems", journal = j-J-COMPUT-CHEM, volume = "38", number = "4", pages = "224--227", day = "5", month = feb, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24676", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Bykov:2017:GED, author = "Dmytro Bykov and Thomas Kjaergaard", title = "The {GPU}-enabled divide-expand-consolidate {RI-MP2} method {(DEC-RI-MP2)}", journal = j-J-COMPUT-CHEM, volume = "38", number = "4", pages = "228--237", day = "5", month = feb, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24678", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Schluns:2017:SNU, author = "Danny Schl{\"u}ns and Mirko Franchini and Andreas W. G{\"o}tz and Johannes Neugebauer and Christoph R. Jacob and Lucas Visscher", title = "Software News and Updates: Analytical gradients for subsystem density functional theory within the {Slater}-function-based {Amsterdam} density functional program", journal = j-J-COMPUT-CHEM, volume = "38", number = "4", pages = "238--249", day = "5", month = feb, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24670", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:03 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVe, author = "Anonymous", title = "Cover Image, Volume 38, Issue 5", journal = j-J-COMPUT-CHEM, volume = "38", number = "5", pages = "i--i", day = "15", month = feb, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24722", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIe, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "5", pages = "251--255", day = "15", month = feb, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24604", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Erba:2017:NRE, author = "Alessandro Erba and Dominique Caglioti and Claudio Marcelo Zicovich-Wilson and Roberto Dovesi", title = "Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approaches", journal = j-J-COMPUT-CHEM, volume = "38", number = "5", pages = "257--264", day = "15", month = feb, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24687", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Passler:2017:CLM, author = "Peter P. Passler and Thomas S. Hofer", title = "Conserving the linear momentum in stochastic dynamics: Dissipative particle dynamics as a general strategy to achieve local thermostatization in molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "38", number = "5", pages = "265--275", day = "15", month = feb, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24677", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Labonte:2017:RCM, author = "Jason W. Labonte and Jared Adolf-Bryfogle and William R. Schief and Jeffrey J. Gray", title = "Residue-centric modeling and design of saccharide and glycoconjugate structures", journal = j-J-COMPUT-CHEM, volume = "38", number = "5", pages = "276--287", day = "15", month = feb, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24679", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Szczepaniak:2017:ARB, author = "Marek Szczepaniak and Jerzy Moc", title = "Anomerization reaction of bare and microhydrated $d$-erythrose via explicitly correlated coupled cluster approach. {Two} water molecules are optimal", journal = j-J-COMPUT-CHEM, volume = "38", number = "5", pages = "288--303", day = "15", month = feb, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24680", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Zhan:2017:ASE, author = "Xiaoling Zhan and Hu Shi and Hongguang Liu and Jin Yong Lee", title = "Applying strong external electric field to thiophene-based oligomers: a promising approach to upgrade semiconducting performance", journal = j-J-COMPUT-CHEM, volume = "38", number = "5", pages = "304--311", day = "15", month = feb, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24684", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVf, author = "Anonymous", title = "Cover Image, Volume 38, Issue 6", journal = j-J-COMPUT-CHEM, volume = "38", number = "6", pages = "i--i", day = "5", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24726", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIf, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "6", pages = "313--317", day = "5", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24540", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Pagliai:2017:EAS, author = "Marco Pagliai and Giordano Mancini and Ivan Carnimeo and Nicola {De Mitri} and Vincenzo Barone", title = "Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable {QM\slash MM} approach", journal = j-J-COMPUT-CHEM, volume = "38", number = "6", pages = "319--335", day = "5", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24683", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Fletcher:2017:TAA, author = "Timothy L. Fletcher and Paul L. A. Popelier", title = "Toward amino acid typing for proteins in {FFLUX}", journal = j-J-COMPUT-CHEM, volume = "38", number = "6", pages = "336--345", day = "5", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24686", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Jorge:2017:PHSa, author = "Miguel Jorge and Nuno M. Garrido and Carlos J. V. Sim{\~o}es and C{\^a}ndida G. Silva and Rui M. M. Brito", title = "Predicting hydrophobic solvation by molecular simulation: 1. {Testing} united-atom alkane models", journal = j-J-COMPUT-CHEM, volume = "38", number = "6", pages = "346--358", day = "5", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24690", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Jorge:2017:PHSb, author = "Miguel Jorge", title = "Predicting hydrophobic solvation by molecular simulation: 2. {New} united-atom model for alkanes, alkenes, and alkynes", journal = j-J-COMPUT-CHEM, volume = "38", number = "6", pages = "359--369", day = "5", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24689", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Karton:2017:HRD, author = "Amir Karton", title = "How reliable is {DFT} in predicting relative energies of polycyclic aromatic hydrocarbon isomers? {Comparison} of functionals from different rungs of {Jacob}'s ladder", journal = j-J-COMPUT-CHEM, volume = "38", number = "6", pages = "370--382", day = "5", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24669", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Krause:2017:SNU, author = "Katharina Krause and Wim Klopper", title = "Software News and Updates: Implementation of the {Bethe--Salpeter} equation in the {TURBOMOLE} program", journal = j-J-COMPUT-CHEM, volume = "38", number = "6", pages = "383--388", day = "5", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24688", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Heimbach:2017:SNU, author = "Ingo Heimbach and Florian Rhiem and Fabian Beule and David Knodt and Josef Heinen and Robert O. Jones", title = "Software News and Updates: {pyMolDyn}: Identification, structure, and properties of cavities\slash vacancies in condensed matter and molecules", journal = j-J-COMPUT-CHEM, volume = "38", number = "6", pages = "389--394", day = "5", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24697", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVg, author = "Anonymous", title = "Cover Image, Volume 38, Issue 7", journal = j-J-COMPUT-CHEM, volume = "38", number = "7", pages = "i--i", day = "15", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24747", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIg, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "7", pages = "395--399", day = "15", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24608", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Davydova:2017:CBA, author = "Elena I. Davydova and Anna S. Lisovenko and Alexey Y. Timoshkin", title = "Complex beryllium amidoboranes: Structures, stability, and evaluation of their potential as hydrogen storage materials", journal = j-J-COMPUT-CHEM, volume = "38", number = "7", pages = "401--405", day = "15", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24681", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Nishimoto:2017:TBE, author = "Yoshio Nishimoto and Dmitri G. Fedorov", title = "Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding", journal = j-J-COMPUT-CHEM, volume = "38", number = "7", pages = "406--418", day = "15", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24693", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Oliver:2017:SSI, author = "Antoni Oliver and Christopher A. Hunter and Rafel Prohens and Josep L. Rossell{\'o}", title = "A surface site interaction point methodology for macromolecules and huge molecular databases", journal = j-J-COMPUT-CHEM, volume = "38", number = "7", pages = "419--426", day = "15", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24695", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Rubesova:2017:EML, author = "Martina Rube{\v{s}}ov{\'a} and Veronika Jur{\'a}skov{\'a} and Petr Slav{\'\i}{\v{c}}ek", title = "Efficient modeling of liquid phase photoemission spectra and reorganization energies: Difficult case of multiply charged anions", journal = j-J-COMPUT-CHEM, volume = "38", number = "7", pages = "427--437", day = "15", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24696", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Yuan:2017:MID, author = "Haiyan Yuan and Jingping Zhang", title = "Mechanistic insights on {DBU} catalyzed $ \beta $-amination of {NBS} to chalcone driving by water: Multiple roles of water", journal = j-J-COMPUT-CHEM, volume = "38", number = "7", pages = "438--445", day = "15", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24700", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Liu:2017:SNU, author = "Beibei Liu and Bao Wang and Rundong Zhao and Yiying Tong and Guo-Wei Wei", title = "Software News and Updates: {ESES}: Software for {Eulerian} solvent excluded surface", journal = j-J-COMPUT-CHEM, volume = "38", number = "7", pages = "446--466", day = "15", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24682", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Valdebenito-Maturana:2017:SNU, author = "Braulio Valdebenito-Maturana and Jose Antonio Reyes-Suarez and Jaime Henriquez and David S. Holmes and Raquel Quatrini and Ehmke Pohl and Mauricio Arenas-Salinas", title = "Software News and Updates: {Mutantelec}: An In Silico mutation simulation platform for comparative electrostatic potential profiling of proteins", journal = j-J-COMPUT-CHEM, volume = "38", number = "7", pages = "467--474", day = "15", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24712", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:04 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVh, author = "Anonymous", title = "Cover Image, Volume 38, Issue 8", journal = j-J-COMPUT-CHEM, volume = "38", number = "8", pages = "i--i", day = "30", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24753", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:05 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIh, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "8", pages = "475--479", day = "30", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24544", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:05 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Pino-Rios:2017:PSE, author = "Ricardo Pino-Rios and Osvaldo Ya{\~n}ez and Diego Inostroza and Lina Ruiz and Carlos Cardenas and Patricio Fuentealba and William Tiznado", title = "Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted {Fukui} function", journal = j-J-COMPUT-CHEM, volume = "38", number = "8", pages = "481--488", day = "30", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24699", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:05 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Katouda:2017:MOH, author = "Michio Katouda and Takahito Nakajima", title = "{MPI\slash OpenMP} hybrid parallel algorithm for resolution of identity second-order {M{\o}ller--Plesset} perturbation calculation of analytical energy gradient for massively parallel multicore supercomputers", journal = j-J-COMPUT-CHEM, volume = "38", number = "8", pages = "489--507", day = "30", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24701", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:05 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; https://www.math.utah.edu/pub/tex/bib/pvm.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Visscher:2017:SAC, author = "Koen M. Visscher and C. Ruben Vosmeer and Rosa A. Luirink and Daan P. Geerke", title = "A systematic approach to calibrate a transferable polarizable force field parameter set for primary alcohols", journal = j-J-COMPUT-CHEM, volume = "38", number = "8", pages = "508--517", day = "30", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24702", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:05 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Bellafont:2017:PCL, author = "No{\`e}lia Pueyo Bellafont and Francesc Vi{\~n}es and Wolfgang Hieringer and Francesc Illas", title = "Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in {VASP}", journal = j-J-COMPUT-CHEM, volume = "38", number = "8", pages = "518--522", day = "30", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24704", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:05 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Vines:2017:ESS, author = "Francesc Vi{\~n}es and Francesc Illas", title = "Electronic structure of stoichiometric and reduced {ZnO} from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals", journal = j-J-COMPUT-CHEM, volume = "38", number = "8", pages = "523--529", day = "30", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24705", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:05 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Lage-Estebanez:2017:RER, author = "Isabel Lage-Estebanez and Lourdes del Olmo and Rafael L{\'o}pez and Jos{\'e} Manuel Garc{\'\i}a de la Vega", title = "The role of errors related to {DFT} methods in calculations involving ion pairs of ionic liquids", journal = j-J-COMPUT-CHEM, volume = "38", number = "8", pages = "530--540", day = "30", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24707", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:05 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Xie:2017:SNU, author = "Yang Xie and Jinyong Ying and Dexuan Xie", title = "Software News and Updates: {SMPBS}: {Web} server for computing biomolecular electrostatics using finite element solvers of size modified {Poisson--Boltzmann} equation", journal = j-J-COMPUT-CHEM, volume = "38", number = "8", pages = "541--552", day = "30", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24703", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:05 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Sieradzan:2017:SNU, author = "Adam K. Sieradzan and Rafa{\l} Jakubowski", title = "Software News and Updates: Introduction of steered molecular dynamics into {UNRES} coarse-grained simulations package", journal = j-J-COMPUT-CHEM, volume = "38", number = "8", pages = "553--562", day = "30", month = mar, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24685", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:05 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVi, author = "Anonymous", title = "Cover Image, Volume 38, Issue 9", journal = j-J-COMPUT-CHEM, volume = "38", number = "9", pages = "i--i", day = "5", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24771", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:05 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIi, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "9", pages = "563--567", day = "5", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24612", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:05 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Hu:2017:PES, author = "Zhubin Hu and Bin Zhou and Zhenrong Sun and Haitao Sun", title = "Prediction of excited-state properties of oligoacene crystals using polarizable continuum model-tuned range-separated hybrid functional approach", journal = j-J-COMPUT-CHEM, volume = "38", number = "9", pages = "569--575", day = "5", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24736", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:05 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{vonRudorff:2017:CSP, author = "Guido F. von Rudorff and Tobias Watermann and Xiang-Yang Guo and Daniel Sebastiani", title = "Conformational Space of a Polyphilic Molecule with a Fluorophilic Side Chain Integrated in a {DPPC} Bilayer", journal = j-J-COMPUT-CHEM, volume = "38", number = "9", pages = "576--583", day = "5", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24711", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:05 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Li:2017:DTE, author = "Lin Li and Arghya Chakravorty and Emil Alexov", title = "{DelPhiForce}, a tool for electrostatic force calculations: Applications to macromolecular binding", journal = j-J-COMPUT-CHEM, volume = "38", number = "9", pages = "584--593", day = "5", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24715", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:05 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Wang:2017:ARS, author = "Chao Wang and Yizhong Yuan and Xiaohui Tian", title = "Assessment of range-separated exchange functionals and nonempirical functional tuning for calculating the static second hyperpolarizabilities of streptocyanines", journal = j-J-COMPUT-CHEM, volume = "38", number = "9", pages = "594--600", day = "5", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24716", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:05 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Witzke:2017:APP, author = "Sarah Witzke and Nanna Holmgaard List and J{\'o}gvan Magnus Haugaard Olsen and Casper Steinmann and Michael Petersen and Maarten T. P. Beerepoot and Jacob Kongsted", title = "An averaged polarizable potential for multiscale modeling in phospholipid membranes", journal = j-J-COMPUT-CHEM, volume = "38", number = "9", pages = "601--611", day = "5", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24718", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:05 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Gao:2017:TSC, author = "Jingyuan Gao and Wenliang Li and Jingping Zhang", title = "Theoretical simulation of {CO$_2$} capture in organic cage impregnated with polyoxometalates", journal = j-J-COMPUT-CHEM, volume = "38", number = "9", pages = "612--619", day = "5", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24721", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:05 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Esser:2017:AFP, author = "Marc Esser and Stefan Maintz and Richard Dronskowski", title = "Automated first-principles mapping for phase-change materials", journal = j-J-COMPUT-CHEM, volume = "38", number = "9", pages = "620--628", day = "5", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24724", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:05 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Lesch:2017:SNU, author = "Volker Lesch and Diddo Diddens and Carlos E. S. Bernardes and Benjamin Golub and Alain Dequidt and Veronika Zeindlhofer and Marcello Sega and Christian Schr{\"o}der", title = "Software News and Updates: {ForConX}: a forcefield conversion tool based on {XML}", journal = j-J-COMPUT-CHEM, volume = "38", number = "9", pages = "629--638", day = "5", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24708", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Feb 20 11:51:05 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVj, author = "Anonymous", title = "Cover Image, Volume 38, Issue 10", journal = j-J-COMPUT-CHEM, volume = "38", number = "10", pages = "i--i", day = "15", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24773", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIj, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "10", pages = "639--644", day = "15", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24548", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Jafari:2017:RER, author = "Mina Jafari and Paul M. Zimmerman", title = "Reliable and efficient reaction path and transition state finding for surface reactions with the growing string method", journal = j-J-COMPUT-CHEM, volume = "38", number = "10", pages = "645--658", day = "15", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24720", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Martins-Costa:2017:RMN, author = "Marilia T. C. Martins-Costa and Manuel F. Ruiz-L{\'o}pez", title = "Reaching multi-nanosecond timescales in combined {QM\slash MM} molecular dynamics simulations through parallel horsetail sampling", journal = j-J-COMPUT-CHEM, volume = "38", number = "10", pages = "659--668", day = "15", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24723", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ohno:2017:GEI, author = "Koichi Ohno and Naoki Kishimoto and Takeaki Iwamoto and Hiroko Satoh", title = "Global exploration of isomers and isomerization channels on the quantum chemical potential energy surface of {H$_3$CNO$_3$}", journal = j-J-COMPUT-CHEM, volume = "38", number = "10", pages = "669--687", day = "15", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24732", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Miriyala:2017:DNC, author = "Vijay Madhav Miriyala and Jan {\v{R}}ez{\'a}{\v{c}}", title = "Description of non-covalent interactions in {SCC-DFTB} methods", journal = j-J-COMPUT-CHEM, volume = "38", number = "10", pages = "688--697", day = "15", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24725", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Partovi-Azar:2017:TDD, author = "Pouya Partovi-Azar and Payam Kaghazchi", title = "Time-dependent density functional theory study on direction-dependent electron and hole transfer processes in molecular systems", journal = j-J-COMPUT-CHEM, volume = "38", number = "10", pages = "698--703", day = "15", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24730", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Andoh:2017:EAP, author = "Yoshimichi Andoh and Noriyuki Yoshii and Atsushi Yamada and Susumu Okazaki", title = "Evaluation of atomic pressure in the multiple time-step integration algorithm", journal = j-J-COMPUT-CHEM, volume = "38", number = "10", pages = "704--713", day = "15", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24731", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Margreitter:2017:UPC, author = "Christian Margreitter and Maria M. Reif and Chris Oostenbrink", title = "Update on phosphate and charged post-translationally modified amino acid parameters in the {GROMOS} force field", journal = j-J-COMPUT-CHEM, volume = "38", number = "10", pages = "714--720", day = "15", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24733", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Yu:2017:PDS, author = "Xiaojuan Yu and Hua Hou and Baoshan Wang", title = "Prediction on dielectric strength and boiling point of gaseous molecules for replacement of {SF$_6$}", journal = j-J-COMPUT-CHEM, volume = "38", number = "10", pages = "721--729", day = "15", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24741", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Yuan:2017:VWH, author = "Kun Yuan and Rui-Sheng Zhao and Jia-Jia Zheng and Hong Zheng and Shigeru Nagase and Sheng-Dun Zhao and Yan-Zhi Liu and Xiang Zhao", title = "{Van der Waals} heterogeneous layer-layer carbon nanostructures involving {$ \pi \cdots $H-C-C-H$ \cdots \pi \cdots $H-C-C-H} stacking based on graphene and graphane sheets", journal = j-J-COMPUT-CHEM, volume = "38", number = "10", pages = "730--739", day = "15", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24743", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Zhang:2017:EGD, author = "Baofeng Zhang and Denise Kilburg and Peter Eastman and Vijay S. Pande and Emilio Gallicchio", title = "Efficient {Gaussian} density formulation of volume and surface areas of macromolecules on graphical processing units", journal = j-J-COMPUT-CHEM, volume = "38", number = "10", pages = "740--752", day = "15", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24745", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Bernardes:2017:SNU, author = "Carlos E. S. Bernardes", title = "Software News and Updates: {AGGREGATES}: Finding structures in simulation results of solutions", journal = j-J-COMPUT-CHEM, volume = "38", number = "10", pages = "753--765", day = "15", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24735", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVk, author = "Anonymous", title = "Cover Image, Volume 38, Issue 11", journal = j-J-COMPUT-CHEM, volume = "38", number = "11", pages = "i--i", day = "30", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24778", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIk, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "11", pages = "767--771", day = "30", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24616", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Yourdkhani:2017:RPN, author = "Sirous Yourdkhani and Miros{\l}aw Jab{\l}o{\'n}ski", title = "Revealing the physical nature and the strength of charge-inverted hydrogen bonds by {SAPT(DFT)}, {MP2}, {SCS-MP2}, {MP2C}, and {CCSD(T)} methods", journal = j-J-COMPUT-CHEM, volume = "38", number = "11", pages = "773--780", day = "30", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24739", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Vines:2017:SSE, author = "Francesc Vi{\~n}es and Oriol Lamiel-Garc{\'\i}a and Kyoung Chul Ko and Jin Yong Lee and Francesc Illas", title = "Systematic study of the effect of {HSE} functional internal parameters on the electronic structure and band gap of a representative set of metal oxides", journal = j-J-COMPUT-CHEM, volume = "38", number = "11", pages = "781--789", day = "30", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24744", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Harada:2017:CFP, author = "Ryuhei Harada and Yu Takano and Yasuteru Shigeta", title = "Common folding processes of mini-proteins: Partial formations of secondary structures initiate the immediate protein folding", journal = j-J-COMPUT-CHEM, volume = "38", number = "11", pages = "790--797", day = "30", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24748", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Zhou:2017:BHH, author = "Xiaojun Zhou and Fan Wang", title = "Barrier heights of hydrogen-transfer reactions with diffusion quantum {Monte Carlo} method", journal = j-J-COMPUT-CHEM, volume = "38", number = "11", pages = "798--806", day = "30", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24750", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Vega-Vega:2017:MMC, author = "{\'A}lvaro Vega-Vega and Carmen Barrientos and Antonio Largo", title = "Metallic monoboronyl compounds: {Prediction} of their structure and comparison with the cyanide analogues", journal = j-J-COMPUT-CHEM, volume = "38", number = "11", pages = "807--815", day = "30", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24752", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Francisco:2017:MAI, author = "Evelio Francisco and Daniel Men{\'e}ndez Crespo and Aurora Costales and {\'A}ngel Mart{\'\i}n Pend{\'a}s", title = "A multipolar approach to the interatomic covalent interaction energy", journal = j-J-COMPUT-CHEM, volume = "38", number = "11", pages = "816--829", day = "30", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24758", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Fought:2017:STE, author = "Ellie L. Fought and Vaibhav Sundriyal and Masha Sosonkina and Theresa L. Windus", title = "Saving time and energy with oversubscription and semi-direct {M{\o}ller--Plesset} second order perturbation methods", journal = j-J-COMPUT-CHEM, volume = "38", number = "11", pages = "830--841", day = "30", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24756", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Kaliman:2017:SNU, author = "Ilya A. Kaliman and Anna I. Krylov", title = "Software News and Updates: New algorithm for tensor contractions on multi-core {CPUs}, {GPUs}, and accelerators enables {CCSD} and {EOM-CCSD} calculations with over 1000 basis functions on a single compute node", journal = j-J-COMPUT-CHEM, volume = "38", number = "11", pages = "842--853", day = "30", month = apr, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24713", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:51 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVl, author = "Anonymous", title = "Cover Image, Volume 38, Issue 12", journal = j-J-COMPUT-CHEM, volume = "38", number = "12", pages = "i--i", day = "5", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24787", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:52 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIl, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "12", pages = "855--859", day = "5", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24552", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:52 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Gross:2017:MAI, author = "Lynn Gro{\ss} and Marc Philipp Bahlke and Torben Steenbock and Christian Klinke and Carmen Herrmann", title = "Modeling adsorbate-induced property changes of carbon nanotubes", journal = j-J-COMPUT-CHEM, volume = "38", number = "12", pages = "861--868", day = "5", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24760", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:52 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Dasgupta:2017:SGH, author = "Saswata Dasgupta and John M. Herbert", title = "Standard grids for high-precision integration of modern density functionals: {SG-2} and {SG-3}", journal = j-J-COMPUT-CHEM, volume = "38", number = "12", pages = "869--882", day = "5", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24761", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:52 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Orenha:2017:HCM, author = "Renato Pereira Orenha and R{\'e}gis Tadeu Santiago and Roberto Luiz Andrade Haiduke and S{\'e}rgio Emanuel Galembeck", title = "How computational methods and relativistic effects influence the study of chemical reactions involving {Ru--NO} complexes?", journal = j-J-COMPUT-CHEM, volume = "38", number = "12", pages = "883--891", day = "5", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24762", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:52 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Koput:2017:IPEb, author = "Jacek Koput", title = "Ab initio potential energy surface and vibration-rotation energy levels of sulfur dioxide", journal = j-J-COMPUT-CHEM, volume = "38", number = "12", pages = "892--900", day = "5", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24765", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:52 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Surakhot:2017:TRR, author = "Yaowarat Surakhot and Viktor Laszlo and Chirawat Chitpakdee and Vinich Promarak and Taweesak Sudyoadsuk and Nawee Kungwan and Tim Kowalczyk and Stephan Irle and Siriporn Jungsuttiwong", title = "Theoretical rationalization for reduced charge recombination in bulky carbazole-based sensitizers in solar cells", journal = j-J-COMPUT-CHEM, volume = "38", number = "12", pages = "901--909", day = "5", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24751", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:52 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Matsuzaki:2017:OCS, author = "Rei Matsuzaki and Satoshi Yabushita", title = "Optimization of complex {Slater}-type functions with analytic derivative methods for describing photoionization differential cross sections", journal = j-J-COMPUT-CHEM, volume = "38", number = "12", pages = "910--925", day = "5", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24766", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:52 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Raskovalov:2017:SNU, author = "Anton Raskovalov", title = "Software News and Updates: a new extension of classical molecular dynamics: an electron transfer algorithm", journal = j-J-COMPUT-CHEM, volume = "38", number = "12", pages = "926--932", day = "5", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24755", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:52 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Hogan:2017:ECC, author = "Simon W. L. Hogan and Tanja van Mourik", title = "Erratum: Corrigendum: {Competition between Hydrogen and Halogen Bonding in Halogenated 1-Methyluracil:Water Systems}", journal = j-J-COMPUT-CHEM, volume = "38", number = "12", pages = "933--933", day = "5", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24759", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:52 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Hogan:2016:CBH}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVm, author = "Anonymous", title = "Cover Image, Volume 38, Issue 13", journal = j-J-COMPUT-CHEM, volume = "38", number = "13", pages = "i--i", day = "15", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24797", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:52 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIm, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "13", pages = "935--939", day = "15", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24620", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:52 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Nguyen:2017:ARR, author = "Duc D. Nguyen and Bao Wang and Guo-Wei Wei", title = "Accurate, robust, and reliable calculations of {Poisson--Boltzmann} binding energies", journal = j-J-COMPUT-CHEM, volume = "38", number = "13", pages = "941--948", day = "15", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24757", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:52 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Holmes:2017:CSS, author = "Sean T. Holmes and Shi Bai and Robbie J. Iuliucci and Karl T. Mueller and Cecil Dybowski", title = "Calculations of solid-state {$^{43}$Ca} {NMR} parameters: a comparison of periodic and cluster approaches and an evaluation of {DFT} functionals", journal = j-J-COMPUT-CHEM, volume = "38", number = "13", pages = "949--956", day = "15", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24763", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:52 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Jara-Cortes:2017:CBE, author = "Jes{\'u}s Jara-Cort{\'e}s and Jos{\'e} Manuel Guevara-Vela and {\'A}ngel Mart{\'\i}n Pend{\'a}s and Jes{\'u}s Hern{\'a}ndez-Trujillo", title = "Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective", journal = j-J-COMPUT-CHEM, volume = "38", number = "13", pages = "957--970", day = "15", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24769", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:52 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Shen:2017:ECC, author = "Hujun Shen and Mingsen Deng and Yachao Zhang", title = "Extension of {CAVS} coarse-grained model to phospholipid membranes: the importance of electrostatics", journal = j-J-COMPUT-CHEM, volume = "38", number = "13", pages = "971--980", day = "15", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24770", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:52 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{deLange:2017:TDD, author = "Jurgens Hendrik de Lange and Ignacy Cukrowski", title = "Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic {(FALDI)} charge density decomposition scheme", journal = j-J-COMPUT-CHEM, volume = "38", number = "13", pages = "981--997", day = "15", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24772", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:52 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{DiTommaso:2017:TAP, author = "Stefania {Di Tommaso} and Diane Bousquet and Delphine Moulin and Fr{\'e}d{\'e}ric Baltenneck and Priscilla Riva and Herv{\'e} David and Aziz Fadli and J{\'e}r{\^o}me Gomar and Ilaria Ciofini and Carlo Adamo", title = "Theoretical approaches for predicting the color of rigid dyes in solution", journal = j-J-COMPUT-CHEM, volume = "38", number = "13", pages = "998--1004", day = "15", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24774", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:52 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Fletcher:2017:FTP, author = "Timothy L. Fletcher and Paul L. A. Popelier", title = "{FFLUX}: Transferability of polarizable machine-learned electrostatics in peptide chains", journal = j-J-COMPUT-CHEM, volume = "38", number = "13", pages = "1005--1014", day = "15", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24775", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:52 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:E, author = "Anonymous", title = "Erratum", journal = j-J-COMPUT-CHEM, volume = "38", number = "13", pages = "1015--1015", day = "15", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24777", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Mar 31 06:48:52 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVn, author = "Anonymous", title = "Cover Image, Volume 38, Issue 14", journal = j-J-COMPUT-CHEM, volume = "38", number = "14", pages = "i--i", day = "30", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24808", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:01 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIn, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "14", pages = "1017--1021", day = "30", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24556", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:01 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Krausbeck:2017:SAF, author = "Florian Krausbeck and Jan-Grimo Sobez and Markus Reiher", title = "Stabilization of activated fragments by shell-wise construction of an embedding environment", journal = j-J-COMPUT-CHEM, volume = "38", number = "14", pages = "1023--1038", day = "30", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24749", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:01 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Volpi:2017:SCC, author = "Riccardo Volpi and Mathieu Linares", title = "Study of the cold charge transfer state separation at the {TQ1\slash PC$_{71}$ BM} interface", journal = j-J-COMPUT-CHEM, volume = "38", number = "14", pages = "1039--1048", day = "30", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24776", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:01 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Jerbi:2017:CSR, author = "Jih{\`e}ne Jerbi and Michael Springborg", title = "Computational study of the reactivity of cytosine derivatives", journal = j-J-COMPUT-CHEM, volume = "38", number = "14", pages = "1049--1056", day = "30", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24781", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:01 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Wang:2017:NIM, author = "Changhao Wang and Li Xiao and Ray Luo", title = "Numerical interpretation of molecular surface field in dielectric modeling of solvation", journal = j-J-COMPUT-CHEM, volume = "38", number = "14", pages = "1057--1070", day = "30", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24782", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:01 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Rubez:2017:GAI, author = "Ga{\"e}tan Rubez and Jean-Matthieu Etancelin and Xavier Vigouroux and Michael Krajecki and Jean-Charles Boisson and Eric H{\'e}non", title = "{GPU} accelerated implementation of {NCI} calculations using promolecular density", journal = j-J-COMPUT-CHEM, volume = "38", number = "14", pages = "1071--1083", day = "30", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24786", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:01 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Savarese:2017:CPT, author = "Marika Savarese and Umberto Raucci and Ryoichi Fukuda and Carlo Adamo and Masahiro Ehara and Nadia Rega and Ilaria Ciofini", title = "Comparing the performance of {TD-DFT} and {SAC-CI} methods in the description of excited states potential energy surfaces: an excited state proton transfer reaction as case study", journal = j-J-COMPUT-CHEM, volume = "38", number = "14", pages = "1084--1092", day = "30", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24780", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:01 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ly:2017:DFT, author = "Uyen Q. Ly and My-Phuong Pham and Maurice J. Marks and Thanh N. Truong", title = "Density functional theory study of mechanism of epoxy-carboxylic acid curing reaction", journal = j-J-COMPUT-CHEM, volume = "38", number = "14", pages = "1093--1102", day = "30", month = may, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24779", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:01 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVo, author = "Anonymous", title = "Cover Image, Volume 38, Issue 15", journal = j-J-COMPUT-CHEM, volume = "38", number = "15", pages = "i--i", day = "5", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24823", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVp, author = "Anonymous", title = "Cover Image, Volume 38, Issue 15", journal = j-J-COMPUT-CHEM, volume = "38", number = "15", pages = "ii--ii", day = "5", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24824", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIo, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "15", pages = "1103--1110", day = "5", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24624", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Hirst:2017:ISB, author = "Jonathan Hirst and Wonpil Im and Joan-Emma Shea", title = "Introduction: Simulating Biomolecules: {Festschrift} to commemorate the 60th birthday of {Charles L. Brooks III}", journal = j-J-COMPUT-CHEM, volume = "38", number = "15", pages = "1111--1113", day = "5", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24790", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Jo:2017:RCG, author = "Sunhwan Jo and Xi Cheng and Jumin Lee and Seonghoon Kim and Sang-Jun Park and Dhilon S. Patel and Andrew H. Beaven and Kyu Il Lee and Huan Rui and Soohyung Park and Hui Sun Lee and Beno{\^\i}t Roux and Alexander D. {MacKerell, Jr.} and Jeffrey B. Klauda and Yifei Qi and Wonpil Im", title = "Review: {CHARMM--GUI} 10 years for biomolecular modeling and simulation", journal = j-J-COMPUT-CHEM, volume = "38", number = "15", pages = "1114--1124", day = "5", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24660", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Sesmero:2017:MSD, author = "Ester Sesmero and Jodian A. Brown and Ian F. Thorpe", title = "Molecular simulations to delineate functional conformational transitions in the {HCV} polymerase", journal = j-J-COMPUT-CHEM, volume = "38", number = "15", pages = "1125--1137", day = "5", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24662", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Dickson:2017:OAS, author = "Alex Dickson and Christopher T. Bailey and John Karanicolas", title = "Optimal allosteric stabilization sites using contact stabilization analysis", journal = j-J-COMPUT-CHEM, volume = "38", number = "15", pages = "1138--1146", day = "5", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24517", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Xu:2017:FEL, author = "You Xu and Alessandra Villa and Lennart Nilsson", title = "The free energy of locking a ring: Changing a deoxyribonucleoside to a locked nucleic acid", journal = j-J-COMPUT-CHEM, volume = "38", number = "15", pages = "1147--1157", day = "5", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24692", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Mohammadiarani:2017:IMP, author = "Hossein Mohammadiarani and Harish Vashisth", title = "Insulin mimetic peptide {S371} folds into a helical structure", journal = j-J-COMPUT-CHEM, volume = "38", number = "15", pages = "1158--1166", day = "5", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24746", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Mori:2017:CCU, author = "Yoshiharu Mori and Yuko Okamoto", title = "Conformational changes of ubiquitin under high pressure conditions: a pressure simulated tempering molecular dynamics study", journal = j-J-COMPUT-CHEM, volume = "38", number = "15", pages = "1167--1173", day = "5", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24767", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Huang:2017:EBE, author = "Qi Huang and Jocelyn M. Rodgers and Russell J. Hemley and Toshiko Ichiye", title = "Extreme biophysics: Enzymes under pressure", journal = j-J-COMPUT-CHEM, volume = "38", number = "15", pages = "1174--1182", day = "5", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24737", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Jia:2017:EMI, author = "Zhe Jia and Christine Ackroyd and Tingting Han and Vibhor Agrawal and Yinling Liu and Kenneth Christensen and Brian Dominy", title = "Effects from metal ion in tumor endothelial marker 8 and anthrax protective antigen: {BioLayer Interferometry} experiment and molecular dynamics simulation study", journal = j-J-COMPUT-CHEM, volume = "38", number = "15", pages = "1183--1190", day = "5", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24768", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Myers:2017:PLP, author = "Christopher G. Myers and B. Montgomery Pettitt", title = "Phage-like packing structures with mean field sequence dependence", journal = j-J-COMPUT-CHEM, volume = "38", number = "15", pages = "1191--1197", day = "5", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24727", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Harris:2017:CCF, author = "Robert C. Harris and Nanjie Deng and Ronald M. Levy and Ryosuke Ishizuka and Nobuyuki Matubayasi", title = "Computing conformational free energy differences in explicit solvent: an efficient thermodynamic cycle using an auxiliary potential and a free energy functional constructed from the end points", journal = j-J-COMPUT-CHEM, volume = "38", number = "15", pages = "1198--1208", day = "5", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24668", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Sakkal:2017:PCB, author = "Leon A. Sakkal and Kyle Z. Rajkowski and Roger S. Armen", title = "Prediction of consensus binding mode geometries for related chemical series of positive allosteric modulators of adenosine and muscarinic acetylcholine receptors", journal = j-J-COMPUT-CHEM, volume = "38", number = "15", pages = "1209--1228", day = "5", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24728", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Gao:2017:IFP, author = "Cen Gao and Jeremy Desaphy and Michal Vieth", title = "Are induced fit protein conformational changes caused by ligand-binding predictable? {A} molecular dynamics investigation", journal = j-J-COMPUT-CHEM, volume = "38", number = "15", pages = "1229--1237", day = "5", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24714", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Raman:2017:ERF, author = "E. Prabhu Raman and Sirish Kaushik Lakkaraju and Rajiah Aldrin Denny and Alexander D. MacKerell Jr", title = "Estimation of relative free energies of binding using pre-computed ensembles based on the single-step free energy perturbation and the site-identification by ligand competitive saturation approaches", journal = j-J-COMPUT-CHEM, volume = "38", number = "15", pages = "1238--1251", day = "5", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24522", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Tonddast-Navaei:2017:ICP, author = "Sam Tonddast-Navaei and Bharath Srinivasan and Jeffrey Skolnick", title = "On the importance of composite protein multiple ligand interactions in protein pockets", journal = j-J-COMPUT-CHEM, volume = "38", number = "15", pages = "1252--1259", day = "5", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24523", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ellis:2017:CDC, author = "Christopher R. Ellis and Cheng-Chieh Tsai and Fang-Yu Lin and Jana Shen", title = "Conformational dynamics of cathepsin {D} and binding to a small-molecule {BACE1} inhibitor", journal = j-J-COMPUT-CHEM, volume = "38", number = "15", pages = "1260--1269", day = "5", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24719", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Wei:2017:RSA, author = "Shuai Wei and Charles L. {Brooks III} and Aaron T. Frank", title = "A rapid solvent accessible surface area estimator for coarse grained molecular simulations", journal = j-J-COMPUT-CHEM, volume = "38", number = "15", pages = "1270--1274", day = "5", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24709", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Felberg:2017:POS, author = "Lisa E. Felberg and David H. Brookes and Eng-Hui Yap and Elizabeth Jurrus and Nathan A. Baker and Teresa Head-Gordon", title = "{PB-AM}: an open-source, fully analytical linear {Poisson--Boltzmann} solver", journal = j-J-COMPUT-CHEM, volume = "38", number = "15", pages = "1275--1282", day = "5", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24528", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVq, author = "Anonymous", title = "Cover Image, Volume 38, Issue 16", journal = j-J-COMPUT-CHEM, volume = "38", number = "16", pages = "i--i", day = "15", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24825", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVr, author = "Anonymous", title = "Cover Image, Volume 38, Issue 16", journal = j-J-COMPUT-CHEM, volume = "38", number = "16", pages = "ii--ii", day = "15", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24826", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIp, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "16", pages = "1283--1290", day = "15", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24560", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Goh:2017:RDL, author = "Garrett B. Goh and Nathan O. Hodas and Abhinav Vishnu", title = "Review: Deep learning for computational chemistry", journal = j-J-COMPUT-CHEM, volume = "38", number = "16", pages = "1291--1307", day = "15", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24764", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Dutagaci:2017:HDG, author = "Bercem Dutagaci and Maryam Sayadi and Michael Feig", title = "Heterogeneous dielectric generalized {Born} model with a {van der Waals} term provides improved association energetics of membrane-embedded transmembrane helices", journal = j-J-COMPUT-CHEM, volume = "38", number = "16", pages = "1308--1320", day = "15", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24691", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Bazzoli:2017:SHB, author = "Andrea Bazzoli and John Karanicolas", title = "``{Solvent} hydrogen-bond occlusion'': a new model of polar desolvation for biomolecular energetics", journal = j-J-COMPUT-CHEM, volume = "38", number = "16", pages = "1321--1331", day = "15", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24740", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Lee:2017:OGI, author = "Kuo Hao Lee and Jianhan Chen", title = "Optimization of the {GBMV2} implicit solvent force field for accurate simulation of protein conformational equilibria", journal = j-J-COMPUT-CHEM, volume = "38", number = "16", pages = "1332--1341", day = "15", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24734", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Olson:2017:MIF, author = "Mark A. Olson and Michael S. Lee and In-Chul Yeh", title = "Membrane insertion of fusion peptides from {Ebola} and {Marburg} viruses studied by replica-exchange molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "38", number = "16", pages = "1342--1352", day = "15", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24717", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Song:2017:SDI, author = "Bin Song and Nathaniel Charest and Herbert Alexander Morriss-Andrews and Valeria Molinero and Joan-Emma Shea", title = "Systematic derivation of implicit solvent models for the study of polymer collapse", journal = j-J-COMPUT-CHEM, volume = "38", number = "16", pages = "1353--1361", day = "15", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24754", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Husseini:2017:CIS, author = "Fouad S. Husseini and David Robinson and Neil T. Hunt and Anthony W. Parker and Jonathan D. Hirst", title = "Computing infrared spectra of proteins using the exciton model", journal = j-J-COMPUT-CHEM, volume = "38", number = "16", pages = "1362--1375", day = "15", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24674", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Kearns:2017:CCF, author = "Fiona L. Kearns and Phillip S. Hudson and Henry L. Woodcock and Stefan Boresch", title = "Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities", journal = j-J-COMPUT-CHEM, volume = "38", number = "16", pages = "1376--1388", day = "15", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24706", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Sinha:2017:CEF, author = "Sudipta Kumar Sinha and Mohit Mehta and Sandeep Patel", title = "A charge equilibration formalism for treating charge transfer effects in {MD} simulations: Application to water clusters", journal = j-J-COMPUT-CHEM, volume = "38", number = "16", pages = "1389--1409", day = "15", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24789", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Jung:2017:MPM, author = "Jaewoon Jung and Yuji Sugita", title = "Multiple program\slash multiple data molecular dynamics method with multiple time step integrator for large biological systems", journal = j-J-COMPUT-CHEM, volume = "38", number = "16", pages = "1410--1418", day = "15", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24511", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Johnston:2017:SDA, author = "Travis Johnston and Boyu Zhang and Adam Liwo and Silvia Crivelli and Michela Taufer", title = "In situ data analytics and indexing of protein trajectories", journal = j-J-COMPUT-CHEM, volume = "38", number = "16", pages = "1419--1430", day = "15", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24729", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Hurd:2017:QMS, author = "Catherine A. Hurd and Nicholas A. Besley and David Robinson", title = "A {QM\slash MM} study of the nature of the entatic state in plastocyanin", journal = j-J-COMPUT-CHEM, volume = "38", number = "16", pages = "1431--1437", day = "15", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24666", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ng:2017:RFT, author = "Cathy Ng and Padmavathy Nandha Premnath and Olgun Guvench", title = "Rigidity and flexibility in the tetrasaccharide linker of proteoglycans from atomic-resolution molecular simulation", journal = j-J-COMPUT-CHEM, volume = "38", number = "16", pages = "1438--1446", day = "15", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24738", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Miyashita:2017:FFC, author = "Osamu Miyashita and Chigusa Kobayashi and Takaharu Mori and Yuji Sugita and Florence Tama", title = "Flexible fitting to cryo-{EM} density map using ensemble molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "38", number = "16", pages = "1447--1461", day = "15", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24785", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ward:2017:EHR, author = "Michael D. Ward and Shivangi Nangia and Eric R. May", title = "Evaluation of the hybrid resolution {PACE} model for the study of folding, insertion, and pore formation of membrane associated peptides", journal = j-J-COMPUT-CHEM, volume = "38", number = "16", pages = "1462--1471", day = "15", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24694", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Starek:2017:GEV, author = "Greg Starek and J. Alfredo Freites and Simon Bern{\`e}che and Douglas J. Tobias", title = "Gating energetics of a voltage-dependent {K$^+$} channel pore domain", journal = j-J-COMPUT-CHEM, volume = "38", number = "16", pages = "1472--1478", day = "15", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24742", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Bandara:2017:ESS, author = "Asanga Bandara and Afra Panahi and George A. Pantelopulos and John E. Straub", title = "Exploring the structure and stability of cholesterol dimer formation in multicomponent lipid bilayers", journal = j-J-COMPUT-CHEM, volume = "38", number = "16", pages = "1479--1488", day = "15", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24516", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:02 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVs, author = "Anonymous", title = "Cover Image, Volume 38, Issue 17", journal = j-J-COMPUT-CHEM, volume = "38", number = "17", pages = "i--i", day = "30", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24834", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:03 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIq, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "17", pages = "1489--1494", day = "30", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24628", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:03 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Suess:2017:QCC, author = "Christian J. Suess and Jonathan D. Hirst and Nicholas A. Besley", title = "Quantum chemical calculations of tryptophan heme electron and excitation energy transfer rates in myoglobin", journal = j-J-COMPUT-CHEM, volume = "38", number = "17", pages = "1495--1502", day = "30", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24793", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:03 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Tachikawa:2017:EZP, author = "Hiroto Tachikawa", title = "Effects of zero point vibration on the reaction dynamics of water dimer cations following ionization", journal = j-J-COMPUT-CHEM, volume = "38", number = "17", pages = "1503--1508", day = "30", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24783", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:03 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Sancho-Garcia:2017:DRU, author = "Juan Carlos Sancho-Garc{\'\i}a and {\'A}ngel Jos{\'e} P{\'e}rez-Jim{\'e}nez and Marika Savarese and {\'E}ric Br{\'e}mond and Carlo Adamo", title = "Determining the role of the underlying orbital-dependence of {PBE0-DH} and {PBE-QIDH} double-hybrid density functionals", journal = j-J-COMPUT-CHEM, volume = "38", number = "17", pages = "1509--1514", day = "30", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24788", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:03 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Pohl:2017:OSF, author = "Vincent Pohl and Gunter Hermann and Jean Christophe Tremblay", title = "An open-source framework for analyzing {$N$}-electron dynamics. {I}. {Multideterminantal} wave functions", journal = j-J-COMPUT-CHEM, volume = "38", number = "17", pages = "1515--1527", day = "30", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24792", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:03 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Yang:2017:ERV, author = "Chong Yang and Andreas Dreuw", title = "Evaluation of the restricted virtual space approximation in the algebraic-diagrammatic construction scheme for the polarization propagator to speed-up excited-state calculations", journal = j-J-COMPUT-CHEM, volume = "38", number = "17", pages = "1528--1537", day = "30", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24794", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:03 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{deVries:2017:FAG, author = "Sjoerd J. de Vries and Martin Zacharias", title = "Fast and accurate grid representations for atom-based docking with partner flexibility", journal = j-J-COMPUT-CHEM, volume = "38", number = "17", pages = "1538--1546", day = "30", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24795", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:03 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Opletal:2017:RMC, author = "George Opletal and Timothy C. Petersen and Amanda S. Barnard and Salvy P. Russo", title = "On reverse {Monte Carlo} constraints and model reproduction", journal = j-J-COMPUT-CHEM, volume = "38", number = "17", pages = "1547--1551", day = "30", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24799", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:03 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Dieterich:2017:SNU, author = "Johannes M. Dieterich and William C. Witt and Emily A. Carter", title = "Software News and Updates: {libKEDF}: an accelerated library of kinetic energy density functionals", journal = j-J-COMPUT-CHEM, volume = "38", number = "17", pages = "1552--1559", day = "30", month = jun, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24806", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:03 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVt, author = "Anonymous", title = "Cover Image, Volume 38, Issue 18", journal = j-J-COMPUT-CHEM, volume = "38", number = "18", pages = "i--i", day = "5", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24840", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:03 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIr, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "18", pages = "1561--1565", day = "5", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24564", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:03 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Hirano:2017:PAC, author = "Kenji Hirano and Hiroshi Nakano and Yoshihide Nakao and Hirofumi Sato and Shigeyoshi Sakaki", title = "Photo absorption of $p$-coumaric acid in aqueous solution: {RISM--SCF--SEDD} theory approach", journal = j-J-COMPUT-CHEM, volume = "38", number = "18", pages = "1567--1573", day = "5", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24784", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:03 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Lin:2017:TID, author = "Zhifeng Lin and Tian Lu and Xun-Lei Ding", title = "A theoretical investigation on doping superalkali for triggering considerable nonlinear optical properties of {Si$_{12}$ C$_{12}$} nanostructure", journal = j-J-COMPUT-CHEM, volume = "38", number = "18", pages = "1574--1582", day = "5", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24796", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:03 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ferguson:2017:BBA, author = "Andrew L. Ferguson", title = "{BayesWHAM}: a {Bayesian} approach for free energy estimation, reweighting, and uncertainty quantification in the weighted histogram analysis method", journal = j-J-COMPUT-CHEM, volume = "38", number = "18", pages = "1583--1605", day = "5", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24800", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:03 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Kumar:2017:CBD, author = "Anand Kumar and Miquel Duran and Miquel Sol{\`a}", title = "Is coronene better described by {Clar}'s aromatic {$ \pi $}-sextet model or by the {AdNDP} representation?", journal = j-J-COMPUT-CHEM, volume = "38", number = "18", pages = "1606--1611", day = "5", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24801", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:03 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Gillet:2017:TER, author = "Natacha Gillet and Bernard L{\'e}vy and Vicent Moliner and Isabelle Demachy and Aur{\'e}lien de la Lande", title = "Theoretical estimation of redox potential of biological quinone cofactors", journal = j-J-COMPUT-CHEM, volume = "38", number = "18", pages = "1612--1621", day = "5", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24802", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:03 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Mahajan:2017:JBP, author = "Swapnil Mahajan and Yves-Henri Sanejouand", title = "Jumping between protein conformers using normal modes", journal = j-J-COMPUT-CHEM, volume = "38", number = "18", pages = "1622--1630", day = "5", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24803", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:03 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Pirojsirikul:2017:CQM, author = "Teerapong Pirojsirikul and Andreas W. G{\"o}tz and John Weare and Ross C. Walker and Karol Kowalski and Marat Valiev", title = "Combined quantum-mechanical molecular mechanics calculations with {NWChem} and {AMBER}: {Excited} state properties of green fluorescent protein chromophore analogue in aqueous solution", journal = j-J-COMPUT-CHEM, volume = "38", number = "18", pages = "1631--1639", day = "5", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24804", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:03 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Szczepanik:2017:RLR, author = "Dariusz W. Szczepanik and Miquel Sol{\`a} and Marcin Andrzejak and Barbara Pawe{\l}ek and Justyna Dominikowska and Mercedes Kuku{\l}ka and Karol Dyduch and Tadeusz M. Krygowski and Halina Szatylowicz", title = "The role of the long-range exchange corrections in the description of electron delocalization in aromatic species", journal = j-J-COMPUT-CHEM, volume = "38", number = "18", pages = "1640--1654", day = "5", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24805", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:03 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVu, author = "Anonymous", title = "Cover Image, Volume 38, Issue 19", journal = j-J-COMPUT-CHEM, volume = "38", number = "19", pages = "i--i", day = "15", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24852", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:04 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIs, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "19", pages = "1655--1659", day = "15", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24632", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:04 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Munoz-Castro:2017:FSB, author = "Alvaro Mu{\~n}oz-Castro and R. Bruce King", title = "On the formation of smaller $p$-block endohedral fullerenes: Bonding analysis in the {E@C$_{20}$ (E = Si, Ge, Sn, Pb)} series from relativistic {DFT} calculations", journal = j-J-COMPUT-CHEM, volume = "38", number = "19", pages = "1661--1667", day = "15", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24809", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:04 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Yanez:2017:FFG, author = "Osvaldo Ya{\~n}ez and Alejandro V{\'a}squez-Espinal and Diego Inostroza and Lina Ruiz and Ricardo Pino-Rios and William Tiznado", title = "A {Fukui} function-guided genetic algorithm. {Assessment} on structural prediction of {Si$_n$ ($ n = 12$--$ 20$)} clusters", journal = j-J-COMPUT-CHEM, volume = "38", number = "19", pages = "1668--1677", day = "15", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24810", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:04 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Liu:2017:AFD, author = "Kuan-Yu Liu and Jie Liu and John M. Herbert", title = "Accuracy of finite-difference harmonic frequencies in density functional theory", journal = j-J-COMPUT-CHEM, volume = "38", number = "19", pages = "1678--1684", day = "15", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24811", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:04 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Nozaki:2017:CDA, author = "Daijiro Nozaki and Wolf Gero Schmidt", title = "Current density analysis of electron transport through molecular wires in open quantum systems", journal = j-J-COMPUT-CHEM, volume = "38", number = "19", pages = "1685--1692", day = "15", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24812", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:04 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Schieschke:2017:CFD, author = "Nils Schieschke and Roberto {Di Remigio} and Luca Frediani and Johannes Heuser and Sebastian H{\"o}fener", title = "Combining frozen-density embedding with the conductor-like screening model using {Lagrangian} techniques for response properties", journal = j-J-COMPUT-CHEM, volume = "38", number = "19", pages = "1693--1703", day = "15", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24813", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:04 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Remya:2017:TEB, author = "Premaja R. Remya and Cherumuttathu H. Suresh", title = "Theoretical evidence for bond stretch isomerism in {Grubbs} olefin metathesis", journal = j-J-COMPUT-CHEM, volume = "38", number = "19", pages = "1704--1711", day = "15", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24814", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:04 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Papp:2017:TIN, author = "Tamara Papp and L{\'a}szl{\'o} Koll{\'a}r and Tam{\'a}s K{\'e}gl", title = "Theoretical insights into the nature of {Pt--Sn} bond: {Reevaluating} the bonding\slash back-bonding properties of trichlorostannate with comparison to the cyano ligand", journal = j-J-COMPUT-CHEM, volume = "38", number = "19", pages = "1712--1726", day = "15", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24815", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:04 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Shah:2017:SNU, author = "Jindal K. Shah and Eliseo Marin-Rimoldi and Ryan Gotchy Mullen and Brian P. Keene and Sandip Khan and Andrew S. Paluch and Neeraj Rai and Lucienne L. Romanielo and Thomas W. Rosch and Brian Yoo and Edward J. Maginn", title = "Software News and Updates: {Cassandra}: an open source {Monte Carlo} package for molecular simulation", journal = j-J-COMPUT-CHEM, volume = "38", number = "19", pages = "1727--1739", day = "15", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24807", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:04 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVv, author = "Anonymous", title = "Cover Image, Volume 38, Issue 20", journal = j-J-COMPUT-CHEM, volume = "38", number = "20", pages = "i--i", day = "30", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24860", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:04 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIt, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "20", pages = "1741--1745", day = "30", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24568", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:04 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Gamez:2017:ADF, author = "Jos{\'e} A. G{\'a}mez and Markus H{\"o}lscher and Walter Leitner", title = "On the applicability of density functional theory to manganese-based complexes with catalytic activity toward water oxidation", journal = j-J-COMPUT-CHEM, volume = "38", number = "20", pages = "1747--1751", day = "30", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24819", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:04 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Witte:2017:CNO, author = "Matthias Witte and Martin Rohrm{\"u}ller and Uwe Gerstmann and Gerald Henkel and Wolf Gero Schmidt and Sonja Herres-Pawlis", title = "{[Cu$_6$ (NGuaS)$_6$]$^{2+}$} and its oxidized and reduced derivatives: Confining electrons on a torus", journal = j-J-COMPUT-CHEM, volume = "38", number = "20", pages = "1752--1761", day = "30", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24798", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:04 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Papp:2017:FFI, author = "D{\'o}ra Papp and Petra Rov{\'o} and Imre J{\'a}kli and Attila G. Cs{\'a}sz{\'a}r and Andr{\'a}s Perczel", title = "Four faces of the interaction between ions and aromatic rings", journal = j-J-COMPUT-CHEM, volume = "38", number = "20", pages = "1762--1773", day = "30", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24816", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:04 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Mezey:2017:ASP, author = "Paul G. Mezey and Zoltan Antal", title = "An alternative to the {``Star Path''} enhancement of the {ADMA} linear scaling method for protein modeling", journal = j-J-COMPUT-CHEM, volume = "38", number = "20", pages = "1774--1779", day = "30", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24817", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:04 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Tsipis:2017:EPR, author = "Athanassios C. Tsipis", title = "Exploring possible reaction pathways for the o-atom transfer reactions to unsaturated substrates catalyzed by a {[Ni-NO$_2$] [Ni-NO]} redox couple using {DFT} methods", journal = j-J-COMPUT-CHEM, volume = "38", number = "20", pages = "1780--1788", day = "30", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24818", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:04 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Rogers:2017:PDM, author = "Ian L. Rogers and Kevin J. Naidoo", title = "Producing {DFT\slash MM} enzyme reaction trajectories from {SCC-DFTB\slash MM} driving forces to probe the underlying electronics of a glycosyltransferase reaction", journal = j-J-COMPUT-CHEM, volume = "38", number = "20", pages = "1789--1798", day = "30", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24820", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:04 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Szefczyk:2017:ESM, author = "Borys Szefczyk and Dawid Grabarek and El{\.z}bieta Walczak and Tadeusz Andruni{\'o}w", title = "Excited-state minima and emission energies of retinal chromophore analogues: Performance of {CASSCF} and {CC2} methods as compared with {CASPT2}", journal = j-J-COMPUT-CHEM, volume = "38", number = "20", pages = "1799--1810", day = "30", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24821", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:04 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Rombouts:2017:QAL, author = "Jeroen A. Rombouts and Andreas W. Ehlers and Koop Lammertsma", title = "A quantitative analysis of light-driven charge transfer processes using {Voronoi} partitioning of time dependent {DFT}-derived electron densities", journal = j-J-COMPUT-CHEM, volume = "38", number = "20", pages = "1811--1818", day = "30", month = jul, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24822", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:04 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVw, author = "Anonymous", title = "Cover Image, Volume 38, Issue 21", journal = j-J-COMPUT-CHEM, volume = "38", number = "21", pages = "i--i", day = "5", month = aug, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24872", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:05 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIu, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "21", pages = "1819--1823", day = "5", month = aug, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24636", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:05 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Yamaguchi:2017:RRA, author = "Shigeru Yamaguchi and Takahiro Nishimura and Yuta Hibe and Masaki Nagai and Hirofumi Sato and Ian Johnston", title = "Regularized regression analysis of digitized molecular structures in organic reactions for quantification of steric effects", journal = j-J-COMPUT-CHEM, volume = "38", number = "21", pages = "1825--1833", day = "5", month = aug, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24791", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:05 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Masetti:2017:DMM, author = "Matteo Masetti and Francesco Musiani and Mattia Bernetti and Federico Falchi and Andrea Cavalli and Stefano Ciurli and Maurizio Recanatini", title = "Development of a multisite model for {Ni(II)} ion in solution from thermodynamic and kinetic data", journal = j-J-COMPUT-CHEM, volume = "38", number = "21", pages = "1834--1843", day = "5", month = aug, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24827", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:05 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Vikramaditya:2017:ARH, author = "Talapunur Vikramaditya and Shiang-Tai Lin", title = "Assessing the role of {Hartree--Fock} exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory", journal = j-J-COMPUT-CHEM, volume = "38", number = "21", pages = "1844--1852", day = "5", month = aug, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24828", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:05 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Krupicka:2017:TAG, author = "Martin Krupi{\v{c}}ka and Kantharuban Sivalingam and Lee Huntington and Alexander A. Auer and Frank Neese", title = "A toolchain for the automatic generation of computer codes for correlated wavefunction calculations", journal = j-J-COMPUT-CHEM, volume = "38", number = "21", pages = "1853--1868", day = "5", month = aug, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24833", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:05 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Calbo:2017:DCS, author = "Joaqu{\'\i}n Calbo and Juan C. Sancho-Garc{\'\i}a and Enrique Ort{\'\i} and Juan Arag{\'o}", title = "{DLPNO-CCSD(T)} scaled methods for the accurate treatment of large supramolecular complexes", journal = j-J-COMPUT-CHEM, volume = "38", number = "21", pages = "1869--1878", day = "5", month = aug, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24835", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:05 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Kim:2017:SNU, author = "Seonghoon Kim and Jumin Lee and Sunhwan Jo and Charles L. {Brooks III} and Hui Sun Lee and Wonpil Im", title = "Software News and Updates: {CHARMM}-{GUI} ligand reader and modeler for {CHARMM} force field generation of small molecules", journal = j-J-COMPUT-CHEM, volume = "38", number = "21", pages = "1879--1886", day = "5", month = aug, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24829", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:05 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Cheron:2017:SNU, author = "Jean-Baptiste Ch{\'e}ron and Martin Zacharias and Serge Antonczak and S{\'e}bastien Fiorucci", title = "Software News and Updates: Update of the {ATTRACT} force field for the prediction of protein--protein binding affinity", journal = j-J-COMPUT-CHEM, volume = "38", number = "21", pages = "1887--1890", day = "5", month = aug, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24836", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:05 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVx, author = "Anonymous", title = "Cover Image, Volume 38, Issue 22", journal = j-J-COMPUT-CHEM, volume = "38", number = "22", pages = "i--i", day = "15", month = aug, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24873", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:05 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIv, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "22", pages = "1891--1895", day = "15", month = aug, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24572", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:05 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{ElKhoury:2017:IES, author = "L{\'e}a {El Khoury} and Sehr Naseem-Khan and Karolina Kwapien and Zeina Hobaika and Richard G. Maroun and Jean-Philip Piquemal and Nohad Gresh", title = "Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. {Torture} track angular tests for exchange-repulsion and charge transfer contributions", journal = j-J-COMPUT-CHEM, volume = "38", number = "22", pages = "1897--1920", day = "15", month = aug, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24830", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:05 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Harada:2017:SDS, author = "Ryuhei Harada and Yasuteru Shigeta", title = "Structural dissimilarity sampling with dynamically self-guiding selection", journal = j-J-COMPUT-CHEM, volume = "38", number = "22", pages = "1921--1929", day = "15", month = aug, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24837", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:05 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Sanchez:2017:RTC, author = "Hern{\'a}n R. S{\'a}nchez", title = "Revisiting the thermochemistry of chlorine fluorides", journal = j-J-COMPUT-CHEM, volume = "38", number = "22", pages = "1930--1940", day = "15", month = aug, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24838", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:05 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Cheron:2017:ESB, author = "Nicolas Ch{\'e}ron and Eugene I. Shakhnovich", title = "Effect of sampling on {BACE-1} ligands binding free energy predictions via {MM--PBSA} calculations", journal = j-J-COMPUT-CHEM, volume = "38", number = "22", pages = "1941--1951", day = "15", month = aug, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24839", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:05 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ghazouani:2017:SCV, author = "Anis Ghazouani and Jalel M'halla", title = "Simple computing of the viscosity of water--dioxane mixtures, according to a fluctuating {SPC\slash E-I$_h$} interstitial model", journal = j-J-COMPUT-CHEM, volume = "38", number = "22", pages = "1952--1965", day = "15", month = aug, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24841", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:05 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Algarra:2017:CIT, author = "Andr{\'e}s G. Algarra", title = "Computational insights into the {S$_3$} transfer reaction: a special case of double group transfer reaction featuring bicyclically delocalized aromatic transition state geometries", journal = j-J-COMPUT-CHEM, volume = "38", number = "22", pages = "1966--1973", day = "15", month = aug, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24844", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:05 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Jia:2017:SNU, author = "Zhe Jia and Lin Li and Arghya Chakravorty and Emil Alexov", title = "Software News and Updates: Treating ion distribution with {Gaussian}-based smooth dielectric function in {DelPhi}", journal = j-J-COMPUT-CHEM, volume = "38", number = "22", pages = "1974--1979", day = "15", month = aug, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24831", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:05 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVy, author = "Anonymous", title = "Cover Image, Volume 38, Issue 23", journal = j-J-COMPUT-CHEM, volume = "38", number = "23", pages = "i--i", day = "5", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24889", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:06 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIw, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "23", pages = "1981--1986", day = "5", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24640", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:06 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Morao:2017:RAA, author = "Inaki Morao and Dmitri G. Fedorov and Roger Robinson and Michelle Southey and Andrea Townsend-Nicholson and Mike J. Bodkin and Alexander Heifetz", title = "Rapid and accurate assessment of {GPCR}--ligand interactions using the fragment molecular orbital-based density-functional tight-binding method", journal = j-J-COMPUT-CHEM, volume = "38", number = "23", pages = "1987--1990", day = "5", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24850", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:06 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Sun:2017:AVW, author = "Lei Sun and Li Yang and Ya-Dong Zhang and Qi Shi and Rui-Feng Lu and Wei-Qiao Deng", title = "Accurate {van der Waals} force field for gas adsorption in porous materials", journal = j-J-COMPUT-CHEM, volume = "38", number = "23", pages = "1991--1999", day = "5", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24832", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:06 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Le:2017:IDL, author = "Nguyen-Quoc-Khanh Le and Quang-Thai Ho and Yu-Yen Ou", title = "Incorporating deep learning with convolutional neural networks and position specific scoring matrices for identifying electron transport proteins", journal = j-J-COMPUT-CHEM, volume = "38", number = "23", pages = "2000--2006", day = "5", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24842", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:06 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Huang:2017:EEB, author = "Ming Huang and Wenjun Huang and Fei Wen and Ronald G. Larson", title = "Efficient estimation of binding free energies between peptides and an {MHC} class {II} molecule using coarse-grained molecular dynamics simulations with a weighted histogram analysis method", journal = j-J-COMPUT-CHEM, volume = "38", number = "23", pages = "2007--2019", day = "5", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24845", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:06 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Tsuneda:2017:LLE, author = "Takao Tsuneda and Raman K. Singh and Ayako Nakata", title = "On low-lying excited states of extended nanographenes", journal = j-J-COMPUT-CHEM, volume = "38", number = "23", pages = "2020--2029", day = "5", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24846", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:06 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Matsuzaki:2017:CPD, author = "Rei Matsuzaki and Satoshi Yabushita", title = "Calculation of photoionization differential cross sections using complex {Gauss}-type orbitals", journal = j-J-COMPUT-CHEM, volume = "38", number = "23", pages = "2030--2040", day = "5", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24848", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:06 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Lin:2017:NDC, author = "I-Hsiang Lin and Yu-Huan Lu and Hsin-Tsung Chen", title = "Nitrogen-doped {C$_{60}$} as a robust catalyst for {CO} oxidation", journal = j-J-COMPUT-CHEM, volume = "38", number = "23", pages = "2041--2046", day = "5", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24851", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:06 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Harger:2017:TOA, author = "Matthew Harger and Daniel Li and Zhi Wang and Kevin Dalby and Louis Lagard{\`e}re and Jean-Philip Piquemal and Jay Ponder and Pengyu Ren", title = "{Tinker--OpenMM}: Absolute and relative alchemical free energies using {AMOEBA} on {GPUs}", journal = j-J-COMPUT-CHEM, volume = "38", number = "23", pages = "2047--2055", day = "5", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24853", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Jul 24 08:31:06 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVz, author = "Anonymous", title = "Cover Image, Volume 38, Issue 24", journal = j-J-COMPUT-CHEM, volume = "38", number = "24", pages = "i--i", day = "15", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24901", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:21 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIx, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "24", pages = "2057--2061", day = "15", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24576", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:21 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Karton:2017:WDH, author = "Amir Karton and Nitai Sylvetsky and Jan M. L. Martin", title = "{W4-17}: a diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods", journal = j-J-COMPUT-CHEM, volume = "38", number = "24", pages = "2063--2075", day = "15", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24854", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:21 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Diaz:2017:END, author = "Silvia D{\'\i}az and Mateusz Z. Brela and Soledad Guti{\'e}rrez-Oliva and Alejandro Toro-Labb{\'e} and Artur Michalak", title = "{ETS-NOCV} Decomposition of the Reaction Force: The {HCN\slash CNH} Isomerization Reaction Assisted by Water", journal = j-J-COMPUT-CHEM, volume = "38", number = "24", pages = "2076--2087", day = "15", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24856", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:21 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Evarestov:2017:FPM, author = "Robert A. Evarestov and Andrei V. Bandura and Vitaly V. Porsev and Alexey V. Kovalenko", title = "First-principles modeling of hafnia-based nanotubes", journal = j-J-COMPUT-CHEM, volume = "38", number = "24", pages = "2088--2099", day = "15", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24849", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:21 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Pang:2017:GAM, author = "Yujia Pang and Wenliang Li and Jingping Zhang", title = "Gas adsorption in {Mg}-porphyrin-based porous organic frameworks: a computational simulation by first-principles derived force field", journal = j-J-COMPUT-CHEM, volume = "38", number = "24", pages = "2100--2107", day = "15", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24858", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:21 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Hrsak:2017:OTN, author = "Dalibor Hr{\v{s}}ak and J{\'o}gvan Magnus Haugaard Olsen and Jacob Kongsted", title = "Optimization and transferability of non-electrostatic repulsion in the polarizable density embedding model", journal = j-J-COMPUT-CHEM, volume = "38", number = "24", pages = "2108--2117", day = "15", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24859", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:21 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Pedregal:2017:SNU, author = "Jaime Rodr{\'\i}guez-Guerra Pedregal and Giuseppe Sciortino and Jordi Guasp and Mart{\'\i} Municoy and Jean-Didier Mar{\'e}chal", title = "Software News and Updates: {GaudiMM}: a modular multi-objective platform for molecular modeling", journal = j-J-COMPUT-CHEM, volume = "38", number = "24", pages = "2118--2126", day = "15", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24847", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:21 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Steinmann:2017:LEM, author = "Stephan N. Steinmann and Paul Fleurat-Lessard and Andreas W. G{\"o}tz and Carine Michel and Rodrigo Ferreira de Morais and Philippe Sautet", title = "Letters to the {Editor}: Molecular mechanics models for the image charge, a comment on {``Including image charge effects in the molecular dynamics simulations of molecules on metal surfaces''}", journal = j-J-COMPUT-CHEM, volume = "38", number = "24", pages = "2127--2129", day = "15", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24861", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:21 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See reply \cite{Corni:2017:LER}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Corni:2017:LER, author = "Stefano Corni", title = "Letters to the {Editor}: Reply to {``Molecular mechanics models for the image charge''}", journal = j-J-COMPUT-CHEM, volume = "38", number = "24", pages = "2130--2133", day = "15", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24855", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:21 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Steinmann:2017:LEM}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVba, author = "Anonymous", title = "Cover Image, Volume 38, Issue 25", journal = j-J-COMPUT-CHEM, volume = "38", number = "25", pages = "i--i", day = "30", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24909", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:22 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIy, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "25", pages = "2135--2139", day = "30", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24644", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:22 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Weber:2017:IIR, author = "Fabian Weber and Emad F. Aziz and Annika Bande", title = "Interdependence of {ICD} rates in paired quantum dots on geometry", journal = j-J-COMPUT-CHEM, volume = "38", number = "25", pages = "2141--2150", day = "30", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24843", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:22 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Campetella:2017:CTE, author = "Marco Campetella and Federica Maschietto and Mike J. Frisch and Giovanni Scalmani and Ilaria Ciofini and Carlo Adamo", title = "Charge transfer excitations in {TDDFT}: a ghost-hunter index", journal = j-J-COMPUT-CHEM, volume = "38", number = "25", pages = "2151--2156", day = "30", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24862", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:22 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Siegbahn:2017:CSC, author = "Per E. M. Siegbahn and Xichen Li", title = "Cluster size convergence for the energetics of the oxygen evolving complex in {PSII}", journal = j-J-COMPUT-CHEM, volume = "38", number = "25", pages = "2157--2160", day = "30", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24863", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:22 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Namsani:2017:IPS, author = "Sadanandam Namsani and Bhasker Gahtori and Sushil Auluck and Jayant K. Singh", title = "An interaction potential to study the thermal structure evolution of a thermoelectric material: {$ \beta $-Cu$_2$Se}", journal = j-J-COMPUT-CHEM, volume = "38", number = "25", pages = "2161--2170", day = "30", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24865", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:22 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Gruden:2017:BDF, author = "Maja Gruden and Ljubica Andjeklovi{\'c} and Akkarapattiakal Kuriappan Jissy and Stepan Stepanovi{\'c} and Matija Zlatar and Qiang Cui and Marcus Elstner", title = "Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules", journal = j-J-COMPUT-CHEM, volume = "38", number = "25", pages = "2171--2185", day = "30", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24866", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:22 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Sandhiya:2017:BHH, author = "Lakshmanan Sandhiya and Hendrik Zipse", title = "{O--O} bond homolysis in hydrogen peroxide", journal = j-J-COMPUT-CHEM, volume = "38", number = "25", pages = "2186--2192", day = "30", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24870", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:22 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Kobayashi:2017:SNU, author = "Chigusa Kobayashi and Jaewoon Jung and Yasuhiro Matsunaga and Takaharu Mori and Tadashi Ando and Koichi Tamura and Motoshi Kamiya and Yuji Sugita", title = "Software News and Updates: {GENESIS 1.1}: a hybrid-parallel molecular dynamics simulator with enhanced sampling algorithms on multiple computational platforms", journal = j-J-COMPUT-CHEM, volume = "38", number = "25", pages = "2193--2206", day = "30", month = sep, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24874", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:22 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVbb, author = "Anonymous", title = "Cover Image, Volume 38, Issue 26", journal = j-J-COMPUT-CHEM, volume = "38", number = "26", pages = "i--i", day = "5", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24921", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:22 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIz, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "26", pages = "2207--2211", day = "5", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24580", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:22 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Suzuki:2017:MMT, author = "Kimichi Suzuki and Keiji Morokuma and Satoshi Maeda", title = "Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems", journal = j-J-COMPUT-CHEM, volume = "38", number = "26", pages = "2213--2221", day = "5", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24857", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:22 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Deng:2017:EMC, author = "Shi Deng and Qiantao Wang and Pengyu Ren", title = "Estimating and modeling charge transfer from the {SAPT} induction energy", journal = j-J-COMPUT-CHEM, volume = "38", number = "26", pages = "2222--2231", day = "5", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24864", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:22 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Rakhi:2017:DSD, author = "Ramachandran Rakhi and Cherumuttathu H. Suresh", title = "A {DFT} study on 1,4-dihydro-1,4-azaborinine annulated linear polyacenes: Absorption spectra, singlet-triplet energy gap, aromaticity, and {HOMO--LUMO} energy modulation", journal = j-J-COMPUT-CHEM, volume = "38", number = "26", pages = "2232--2240", day = "5", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24868", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:22 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Dang:2017:FSW, author = "Jing-Shuang Dang and Wei-Wei Wang and Jia-Jia Zheng and Shigeru Nagase and Xiang Zhao", title = "Formation of {Stone--Wales} edge: Multistep reconstruction and growth mechanisms of zigzag nanographene", journal = j-J-COMPUT-CHEM, volume = "38", number = "26", pages = "2241--2247", day = "5", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24871", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:22 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Bose:2017:IED, author = "Samik Bose and Debashree Ghosh", title = "An interaction energy driven biased sampling technique: a faster route to ionization spectra in condensed phase", journal = j-J-COMPUT-CHEM, volume = "38", number = "26", pages = "2248--2257", day = "5", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24875", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:22 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Borpuzari:2017:NNT, author = "Manash Protim Borpuzari and Rahul Kar", title = "A new nonempirical tuning scheme with single self-consistent field calculation: Comparison with global and {IP}-tuned range-separated functional", journal = j-J-COMPUT-CHEM, volume = "38", number = "26", pages = "2258--2267", day = "5", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24876", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:22 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Cao:2017:MII, author = "Shanshan Cao and Haiyan Yuan and Yang Yang and Mang Wang and Xiaoying Zhang and Jingping Zhang", title = "Mechanistic investigation inspired ``on water'' reaction for hydrobromic acid-catalyzed {Friedel--Crafts}-type reaction of $ \beta $-naphthol and formaldehyde", journal = j-J-COMPUT-CHEM, volume = "38", number = "26", pages = "2268--2275", day = "5", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24877", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:22 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Lucke:2017:EPB, author = "Andreas L{\"u}cke and Uwe Gerstmann and Thomas D. K{\"u}hne and Wolf G. Schmidt", title = "Efficient {PAW}-based bond strength analysis for understanding the {In\slash Si(111)}($ 8 \times 2$)--($ 4 \times 1$) phase transition", journal = j-J-COMPUT-CHEM, volume = "38", number = "26", pages = "2276--2282", day = "5", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24878", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:22 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVbc, author = "Anonymous", title = "Cover Image, Volume 38, Issue 27", journal = j-J-COMPUT-CHEM, volume = "38", number = "27", pages = "i--i", day = "15", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25059", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:23 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIba, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "27", pages = "2283--2287", day = "15", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24648", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:23 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Yuan:2017:DSM, author = "Haiyan Yuan and Pin Xiao and Yiying Zheng and Jingping Zhang", title = "{DFT} studies on the mechanism of {Ag$_2$CO$_3$}-catalyzed hydroazidation of unactivated terminal alkynes with {TMS-N$_3$}: an insight into the silver({I}) activation mode", journal = j-J-COMPUT-CHEM, volume = "38", number = "27", pages = "2289--2297", day = "15", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24879", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:23 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Chen:2017:CMF, author = "Changjun Chen", title = "Constructing a multidimensional free energy surface like a spider weaving a web", journal = j-J-COMPUT-CHEM, volume = "38", number = "27", pages = "2298--2306", day = "15", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24881", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:23 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Chan:2017:CFS, author = "Bun Chan and Yukio Kawashima and Kimihiko Hirao", title = "Correlation functional in screened-exchange density functional theory procedures", journal = j-J-COMPUT-CHEM, volume = "38", number = "27", pages = "2307--2315", day = "15", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24882", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:23 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Heuser:2017:ANE, author = "Johannes Heuser and Sebastian H{\"o}fener", title = "Analytical nuclear excited-state gradients for the {Tamm--Dancoff} approximation using uncoupled frozen-density embedding", journal = j-J-COMPUT-CHEM, volume = "38", number = "27", pages = "2316--2325", day = "15", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24885", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:23 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Chen:2017:APE, author = "Jun Chen and Neil Qiang Su and Xin Xu and Dong H. Zhang", title = "Accurate potential energy surfaces for hydrogen abstraction reactions: a benchmark study on the {XYG3} doubly hybrid density functional", journal = j-J-COMPUT-CHEM, volume = "38", number = "27", pages = "2326--2334", day = "15", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24886", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:23 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Beu:2017:CFF, author = "Titus Adrian Beu and Alexandra Farca{\c{s}}", title = "{CHARMM} force field and molecular dynamics simulations of protonated polyethylenimine", journal = j-J-COMPUT-CHEM, volume = "38", number = "27", pages = "2335--2348", day = "15", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24890", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:23 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Huhn:2017:IES, author = "Carolin H{\"u}hn and Andreas Erlebach and Dorothea Mey and Lothar Wondraczek and Marek Sierka", title = "Ab {Initio} energetics of {SiO} bond cleavage", journal = j-J-COMPUT-CHEM, volume = "38", number = "27", pages = "2349--2353", day = "15", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24892", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:23 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Hsu:2017:SNU, author = "Pin-Chia Hsu and Bart M. H. Bruininks and Damien Jefferies and Paulo Cesar Telles de Souza and Jumin Lee and Dhilon S. Patel and Siewert J. Marrink and Yifei Qi and Syma Khalid and Wonpil Im", title = "Software News and Updates: {CHARMM-GUI Martini Maker} for modeling and simulation of complex bacterial membranes with lipopolysaccharides", journal = j-J-COMPUT-CHEM, volume = "38", number = "27", pages = "2354--2363", day = "15", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24895", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Oct 1 09:37:23 MDT 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVbd, author = "Anonymous", title = "Cover Image, Volume 38, Issue 28", journal = j-J-COMPUT-CHEM, volume = "38", number = "28", pages = "i--i", day = "30", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25063", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:11 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIbb, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "28", pages = "2365--2369", day = "30", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24584", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:11 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{daSilva:2017:TSS, author = "Vitor H. Menezes da Silva and Ana Paula de Lima Batista and Oscar Navarro and Ataualpa A. C. Braga", title = "Theoretical study on selectivity trends in ({$N$}-heterocyclic carbene)-{Pd} catalyzed {Mizoroki--Heck} reactions: Exploring density functionals methods and molecular models", journal = j-J-COMPUT-CHEM, volume = "38", number = "28", pages = "2371--2377", day = "30", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24867", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:11 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Hermann:2017:OSF, author = "Gunter Hermann and Vincent Pohl and Jean Christophe Tremblay", title = "An open-source framework for analyzing {$N$}-electron dynamics. {II}. {Hybrid} density functional theory\slash configuration interaction methodology", journal = j-J-COMPUT-CHEM, volume = "38", number = "28", pages = "2378--2387", day = "30", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24896", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:11 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/gnu.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Liu:2017:TSS, author = "Xiang-Yang Liu and Pin Xiao and Wei-Hai Fang and Ganglong Cui", title = "Theoretical studies of spin state-specific $ [2 + 2] $ and $ [5 + 2] $ photocycloaddition reactions of $n$-(1-penten-5-yl)maleimide", journal = j-J-COMPUT-CHEM, volume = "38", number = "28", pages = "2388--2395", day = "30", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24897", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:11 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Villa:2017:CPA, author = "Francesco Villa and David Mignon and Savvas Polydorides and Thomas Simonson", title = "Comparing pairwise-additive and many-body generalized {Born} models for acid\slash base calculations and protein design", journal = j-J-COMPUT-CHEM, volume = "38", number = "28", pages = "2396--2410", day = "30", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24898", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:11 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Tanaka:2017:SPS, author = "Yuichi Tanaka and Yukio Kawashima and Norio Yoshida and Haruyuki Nakano", title = "Solvatochromism and preferential solvation of {Brooker}'s merocyanine in water--methanol mixtures", journal = j-J-COMPUT-CHEM, volume = "38", number = "28", pages = "2411--2419", day = "30", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24902", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:11 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Snamina:2017:PAM, author = "Mateusz Snamina and Grzegorz Mazur and Piotr Petelenz", title = "Partial atomic multipoles for internally consistent microelectrostatic calculations", journal = j-J-COMPUT-CHEM, volume = "38", number = "28", pages = "2420--2429", day = "30", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24903", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:11 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Liang:2017:PRP, author = "Guangchao Liang and Nathan J. DeYonker and Xuan Zhao and Charles Edwin Webster", title = "Prediction of the reduction potential in transition-metal containing complexes: How expensive? {For} what accuracy?", journal = j-J-COMPUT-CHEM, volume = "38", number = "28", pages = "2430--2438", day = "30", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24894", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:11 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Lervik:2017:SNU, author = "Anders Lervik and Enrico Riccardi and Titus S. van Erp", title = "Software News and Updates: {PyRETIS}: a well-done, medium-sized {Python} library for rare events", journal = j-J-COMPUT-CHEM, volume = "38", number = "28", pages = "2439--2451", day = "30", month = oct, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24900", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:11 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; https://www.math.utah.edu/pub/tex/bib/python.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVbe, author = "Anonymous", title = "Cover Image, Volume 38, Issue 29", journal = j-J-COMPUT-CHEM, volume = "38", number = "29", pages = "i--i", day = "5", month = nov, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25075", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:11 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIbc, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "29", pages = "2453--2457", day = "5", month = nov, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24652", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:11 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Maxwell:2017:URR, author = "Peter I. Maxwell and Paul L. A. Popelier", title = "Unfavorable regions in the {Ramachandran} plot: Is it really steric hindrance? {The} interacting quantum atoms perspective", journal = j-J-COMPUT-CHEM, volume = "38", number = "29", pages = "2459--2474", day = "5", month = nov, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24904", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:11 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ibrahim:2017:ESM, author = "Ismail A. M. Ibrahim", title = "Electronic structure, magnetic properties, and mixed valence character of {Ce$_2$Ni$_3$Si$_5$} from first principles calculations", journal = j-J-COMPUT-CHEM, volume = "38", number = "29", pages = "2475--2480", day = "5", month = nov, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24906", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:11 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Huang:2017:IIV, author = "Chao Huang and Wenjian Liu and Yunlong Xiao and Mark R. Hoffmann", title = "{iVI}: an iterative vector interaction method for large eigenvalue problems", journal = j-J-COMPUT-CHEM, volume = "38", number = "29", pages = "2481--2499", day = "5", month = nov, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24907", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:11 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See erratum \cite{Huang:2018:EII}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Meitei:2017:IIS, author = "Oinam Romesh Meitei and Andreas He{\ss}elmann", title = "Intramolecular interactions in sterically crowded hydrocarbon molecules", journal = j-J-COMPUT-CHEM, volume = "38", number = "29", pages = "2500--2508", day = "5", month = nov, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24908", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:11 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Michael:2017:SMN, author = "Eleni Michael and Savvas Polydorides and Thomas Simonson and Georgios Archontis", title = "Simple models for nonpolar solvation: Parameterization and testing", journal = j-J-COMPUT-CHEM, volume = "38", number = "29", pages = "2509--2519", day = "5", month = nov, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24910", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:11 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Nakano:2017:CIH, author = "Masahiko Nakano and Takeshi Yoshikawa and So Hirata and Junji Seino and Hiromi Nakai", title = "Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions", journal = j-J-COMPUT-CHEM, volume = "38", number = "29", pages = "2520--2527", day = "5", month = nov, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24912", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:11 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Chakraborty:2017:ESI, author = "Rahul Chakraborty and Samik Bose and Debashree Ghosh", title = "Effect of solvation on the ionization of guanine nucleotide: a hybrid {QM\slash EFP} study", journal = j-J-COMPUT-CHEM, volume = "38", number = "29", pages = "2528--2537", day = "5", month = nov, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24913", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:11 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Mills:2017:SNU, author = "Matthew J. L. Mills and Kenneth L. Sale and Blake A. Simmons and Paul L. A. Popelier", title = "Software News and Updates: {Rhorix}: an interface between quantum chemical topology and the {$3$D} graphics program blender", journal = j-J-COMPUT-CHEM, volume = "38", number = "29", pages = "2538--2552", day = "5", month = nov, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25054", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:11 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVbf, author = "Anonymous", title = "Cover Image, Volume 38, Issue 30", journal = j-J-COMPUT-CHEM, volume = "38", number = "30", pages = "i--i", day = "15", month = nov, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25078", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIbd, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "30", pages = "2553--2557", day = "15", month = nov, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24588", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ishizuka:2017:ECI, author = "Ryosuke Ishizuka and Nobuyuki Matubayasi", title = "Effective charges of ionic liquid determined self-consistently through combination of molecular dynamics simulation and density-functional theory", journal = j-J-COMPUT-CHEM, volume = "38", number = "30", pages = "2559--2569", day = "15", month = nov, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24880", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{McConnell:2017:IRC, author = "Sean McConnell and Johannes K{\"a}stner", title = "Instanton rate constant calculations close to and above the crossover temperature", journal = j-J-COMPUT-CHEM, volume = "38", number = "30", pages = "2570--2580", day = "15", month = nov, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24914", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Evarestov:2017:PSE, author = "Robert A. Evarestov and Andrei V. Bandura and Vitaly V. Porsev and Alexey V. Kovalenko", title = "Phonon spectra, electronic, and thermodynamic properties of {WS$_2$} nanotubes", journal = j-J-COMPUT-CHEM, volume = "38", number = "30", pages = "2581--2593", day = "15", month = nov, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24916", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Charistos:2017:COC, author = "Nickolas D. Charistos and Anastasios G. Papadopoulos and Thomas A. Nikopoulos and Alvaro Mu{\~n}oz-Castro and Michael P. Sigalas", title = "Canonical orbital contributions to the magnetic fields induced by global and local diatropic and paratropic ring currents", journal = j-J-COMPUT-CHEM, volume = "38", number = "30", pages = "2594--2604", day = "15", month = nov, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24917", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Dahanayake:2017:EES, author = "Jayangika N. Dahanayake and Chandana Kasireddy and Jonathan M. Ellis and Derek Hildebrandt and Olivia A. Hull and Joseph P. Karnes and Dylan Morlan and Katie R. Mitchell-Koch", title = "Evaluating electronic structure methods for accurate calculation of {$^{19}$F} chemical shifts in fluorinated amino acids", journal = j-J-COMPUT-CHEM, volume = "38", number = "30", pages = "2605--2617", day = "15", month = nov, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24919", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Pracht:2017:AEQ, author = "Philipp Pracht and Christoph Alexander Bauer and Stefan Grimme", title = "Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites", journal = j-J-COMPUT-CHEM, volume = "38", number = "30", pages = "2618--2631", day = "15", month = nov, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24922", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Lee:2017:EIS, author = "Kuo Hao Lee and Jianhan Chen", title = "Efficacy of independence sampling in replica exchange simulations of ordered and disordered proteins", journal = j-J-COMPUT-CHEM, volume = "38", number = "30", pages = "2632--2640", day = "15", month = nov, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24923", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Allen:2017:CND, author = "William J. Allen and Brian C. Fochtman and Trent E. Balius and Robert C. Rizzo", title = "Customizable de novo design strategies for {DOCK}: Application to {HIVgp41} and other therapeutic targets", journal = j-J-COMPUT-CHEM, volume = "38", number = "30", pages = "2641--2663", day = "15", month = nov, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25052", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVbg, author = "Anonymous", title = "Cover Image, Volume 38, Issue 31", journal = j-J-COMPUT-CHEM, volume = "38", number = "31", pages = "i--i", day = "5", month = dec, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25087", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIbe, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "31", pages = "2665--2670", day = "5", month = dec, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24656", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Harada:2017:TSP, author = "Ryuhei Harada and Yasuteru Shigeta", title = "Temperature-shuffled parallel cascade selection molecular dynamics accelerates the structural transitions of proteins", journal = j-J-COMPUT-CHEM, volume = "38", number = "31", pages = "2671--2674", day = "5", month = dec, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25060", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Schleder:2017:DCB, author = "Gabriel R. Schleder and Adalberto Fazzio and Jeverson T. Arantes", title = "Dynamic covalent bond from first principles: Diarylbibenzofuranone structural, electronic, and oxidation studies", journal = j-J-COMPUT-CHEM, volume = "38", number = "31", pages = "2675--2679", day = "5", month = dec, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24899", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Sebesta:2017:IMC, author = "Filip {\v{S}}ebesta and Mateusz Z. Brela and Silvia Diaz and Sebastian Miranda and Jane S. Murray and Soledad Guti{\'e}rrez-Oliva and Alejandro Toro-Labb{\'e} and Artur Michalak and Jaroslav V. Burda", title = "The influence of the metal cations and microhydration on the reaction trajectory of the {N$_3$O$_2$} thymine proton transfer: Quantum mechanical study", journal = j-J-COMPUT-CHEM, volume = "38", number = "31", pages = "2680--2692", day = "5", month = dec, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24911", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Achazi:2017:CSS, author = "Andreas J. Achazi and Dirk Andrae and Hans-Ulrich Reissig and Beate Paulus", title = "A computational study of samarium diiodide-induced cyclizations of {$N$}-oxoalkyl-substituted methyl indole-$3$-carboxylates --- a rationale of the diastereoselectivity", journal = j-J-COMPUT-CHEM, volume = "38", number = "31", pages = "2693--2700", day = "5", month = dec, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25055", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Coe:2017:ICS, author = "Jeremy P. Coe and Nuno M. S. Almeida and Martin J. Paterson", title = "Investigation of challenging spin systems using {Monte Carlo} configuration interaction and the density matrix renormalization group", journal = j-J-COMPUT-CHEM, volume = "38", number = "31", pages = "2701--2712", day = "5", month = dec, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25057", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ghersi:2017:CQR, author = "Dario Ghersi and Abhishek Parakh and Mihaly Mezei", title = "Comparison of a quantum random number generator with pseudorandom number generators for their use in molecular {Monte Carlo} simulations", journal = j-J-COMPUT-CHEM, volume = "38", number = "31", pages = "2713--2720", day = "5", month = dec, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25065", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; https://www.math.utah.edu/pub/tex/bib/prng.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Khanjari:2017:ANB, author = "Neda Khanjari and Hossein Eslami and Florian M{\"u}ller-Plathe", title = "Adaptive-numerical-bias metadynamics", journal = j-J-COMPUT-CHEM, volume = "38", number = "31", pages = "2721--2729", day = "5", month = dec, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25066", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Karczynska:2017:EMQ, author = "Agnieszka S. Karczy{\'n}ska and Cezary Czaplewski and Pawe{\l} Krupa and Magdalena A. Mozolewska and Keehyoung Joo and Jooyoung Lee and Adam Liwo", title = "Ergodicity and model quality in template-restrained canonical and temperature\slash {Hamiltonian} replica exchange coarse-grained molecular dynamics simulations of proteins", journal = j-J-COMPUT-CHEM, volume = "38", number = "31", pages = "2730--2746", day = "5", month = dec, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25070", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:CIVbh, author = "Anonymous", title = "Cover Image, Volume 38, Issue 32", journal = j-J-COMPUT-CHEM, volume = "38", number = "32", pages = "i--i", day = "15", month = dec, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25103", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2017:IIbf, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "38", number = "32", pages = "2747--2751", day = "15", month = dec, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24592", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Amaouch:2017:BPH, author = "Mohamed Amaouch and Dumitru-Claudiu Sergentu and David Steinmetz and R{\'e}mi Maurice and Nicolas Galland and Julien Pilm{\'e}", title = "The bonding picture in hypervalent {XF$_3$ (X = Cl, Br, I, At)} fluorides revisited with quantum chemical topology", journal = j-J-COMPUT-CHEM, volume = "38", number = "32", pages = "2753--2762", day = "15", month = dec, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24905", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Sode:2017:DFM, author = "Olaseni Sode and Jasmine N. Cherry", title = "Development of a Flexible-Monomer Two-Body Carbon Dioxide Potential and Its Application to Clusters up to {(CO$_2$)$_{13}$}", journal = j-J-COMPUT-CHEM, volume = "38", number = "32", pages = "2763--2774", day = "15", month = dec, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25053", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Piccardo:2017:FPA, author = "Matteo Piccardo and Alessandro Soncini", title = "A full-pivoting algorithm for the {Cholesky} decomposition of two-electron repulsion and spin-orbit coupling integrals", journal = j-J-COMPUT-CHEM, volume = "38", number = "32", pages = "2775--2783", day = "15", month = dec, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25062", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ferreira:2017:TCP, author = "Liz{\'e}-Mari Ferreira and Alan Eaby and Jan Dillen", title = "The topology of the {Coulomb} potential density. {A} comparison with the electron density, the virial energy density, and the {Ehrenfest} force density", journal = j-J-COMPUT-CHEM, volume = "38", number = "32", pages = "2784--2790", day = "15", month = dec, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25071", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{DasGupta:2017:CAF, author = "Debarati DasGupta and Varun Mandalaparthy and Bhyravabhotla Jayaram", title = "A component analysis of the free energies of folding of 35 proteins: a consensus view on the thermodynamics of folding at the molecular level", journal = j-J-COMPUT-CHEM, volume = "38", number = "32", pages = "2791--2801", day = "15", month = dec, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25072", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Varadwaj:2017:HOI, author = "Arpita Varadwaj and Pradeep R. Varadwaj and Koichi Yamashita", title = "Hybrid organic--inorganic {CH$_3$ NH$_3$ PbI$_3$} perovskite building blocks: Revealing ultra-strong hydrogen bonding and {Mulliken} inner complexes and their implications in materials design", journal = j-J-COMPUT-CHEM, volume = "38", number = "32", pages = "2802--2818", day = "15", month = dec, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25073", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Torrent-Sucarrat:2017:RDM, author = "Miquel Torrent-Sucarrat and Sara Navarro and Fernando P. Coss{\'\i}o and Josep M. Anglada and Josep M. Luis", title = "Relevance of the {DFT} method to study expanded porphyrins with different topologies", journal = j-J-COMPUT-CHEM, volume = "38", number = "32", pages = "2819--2828", day = "15", month = dec, year = "2017", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25074", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:12 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2018:CIVa, author = "Anonymous", title = "Cover Image, Volume 39, Issue 1", journal = j-J-COMPUT-CHEM, volume = "39", number = "1", pages = "i--i", day = "5", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25108", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2018:CIVb, author = "Anonymous", title = "Cover Image, Volume 39, Issue 1", journal = j-J-COMPUT-CHEM, volume = "39", number = "1", pages = "ii--ii", day = "5", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25119", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2018:IIa, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "1", pages = "1--5", day = "5", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24924", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Adam:2018:RCF, author = "Suliman Adam and Michaela Knapp-Mohammady and Jun Yi and Ana-Nicoleta Bondar", title = "Revised {CHARMM} force field parameters for iron-containing cofactors of photosystem {II}", journal = j-J-COMPUT-CHEM, volume = "39", number = "1", pages = "7--20", day = "5", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24918", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Pelloni:2018:PCM, author = "Stefano Pelloni and Paolo Lazzeretti", title = "Polygonal current models for polycyclic aromatic hydrocarbons and graphene sheets of various shapes", journal = j-J-COMPUT-CHEM, volume = "39", number = "1", pages = "21--34", day = "5", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25076", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Hamilton:2018:PGR, author = "John Hamilton and Evangelia Kotsikorou", title = "Parameterization of the {GPR119} Receptor Agonist {AR231453}", journal = j-J-COMPUT-CHEM, volume = "39", number = "1", pages = "35--41", day = "5", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25079", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Sciortino:2018:PIM, author = "Giuseppe Sciortino and Jaime Rodr{\'\i}guez-Guerra Pedregal and Agust{\'\i} Lled{\'o}s and Eugenio Garribba and Jean-Didier Mar{\'e}chal", title = "Prediction of the interaction of metallic moieties with proteins: an update for protein-ligand docking techniques", journal = j-J-COMPUT-CHEM, volume = "39", number = "1", pages = "42--51", day = "5", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25080", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Alvarez-Thon:2018:IGP, author = "Luis Alvarez-Thon and Liliana Mammino", title = "Information on Gas-Phase Diatomic Molecules from Magnetically Induced Current Densities", journal = j-J-COMPUT-CHEM, volume = "39", number = "1", pages = "52--60", day = "5", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25083", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Matsumoto:2018:SNU, author = "Masakazu Matsumoto and Takuma Yagasaki and Hideki Tanaka", title = "Software News and Updates: {GenIce}: Hydrogen-Disordered Ice Generator", journal = j-J-COMPUT-CHEM, volume = "39", number = "1", pages = "61--64", day = "5", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25077", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2018:CIVc, author = "Anonymous", title = "Cover Image, Volume 39, Issue 2", journal = j-J-COMPUT-CHEM, volume = "39", number = "2", pages = "i--i", day = "15", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25116", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2018:IIb, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "2", pages = "65--69", day = "15", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24928", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Cuevas-Flores:2018:NIB, author = "Ma del Refugio Cuevas-Flores and Marco Antonio Garcia-Revilla and Massimiliano Bartolomei", title = "Noncovalent interactions between cisplatin and graphene prototypes", journal = j-J-COMPUT-CHEM, volume = "39", number = "2", pages = "71--80", day = "15", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24920", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Steenbock:2018:TAA, author = "Torben Steenbock and Carmen Herrmann", title = "Toward an automated analysis of exchange pathways in spin-coupled systems", journal = j-J-COMPUT-CHEM, volume = "39", number = "2", pages = "81--92", day = "15", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25081", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Cabaleiro-Lago:2018:DCC, author = "Enrique M. Cabaleiro-Lago and Berta Fern{\'a}ndez and Jes{\'u}s Rodr{\'\i}guez-Otero", title = "Dissecting the concave--convex $ \pi $--$ \pi $ interaction in corannulene and sumanene dimers: {SAPT(DFT)} analysis and performance of {DFT} dispersion-corrected methods", journal = j-J-COMPUT-CHEM, volume = "39", number = "2", pages = "93--104", day = "15", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25084", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Nishimura:2018:PIE, author = "Yoshifumi Nishimura and Hiromi Nakai", title = "Parallel implementation of efficient charge--charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations", journal = j-J-COMPUT-CHEM, volume = "39", number = "2", pages = "105--116", day = "15", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25086", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Cao:2018:MAA, author = "Xiaofang Cao and Chunying Rong and Aiguo Zhong and Tian Lu and Shubin Liu", title = "Molecular acidity: an accurate description with information-theoretic approach in density functional reactivity theory", journal = j-J-COMPUT-CHEM, volume = "39", number = "2", pages = "117--129", day = "15", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25090", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Calborean:2018:CMP, author = "Adrian Calborean and Cristian Morari and Pascale Maldivi", title = "Combined molecular and periodic {DFT} analysis of the adsorption of {Co} macrocycles on graphene", journal = j-J-COMPUT-CHEM, volume = "39", number = "2", pages = "130--138", day = "15", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25093", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2018:CIVd, author = "Anonymous", title = "Cover Image, Volume 39, Issue 3", journal = j-J-COMPUT-CHEM, volume = "39", number = "3", pages = "i--i", day = "30", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25128", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2018:IIc, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "3", pages = "139--142", day = "30", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24932", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Imada:2018:DFS, author = "Yasuhiro Imada and Haruki Nakamura and Yu Takano", title = "Density functional study of porphyrin distortion effects on redox potential of heme", journal = j-J-COMPUT-CHEM, volume = "39", number = "3", pages = "143--150", day = "30", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25058", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Chakraborty:2018:CIT, author = "Debdutta Chakraborty and Pratim Kumar Chattaraj", title = "Confinement induced thermodynamic and kinetic facilitation of some {Diels--Alder} reactions inside a {CB[7]} cavitand", journal = j-J-COMPUT-CHEM, volume = "39", number = "3", pages = "151--160", day = "30", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25094", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Chakraborty:2018:HGI, author = "Debdutta Chakraborty and Pratim Kumar Chattaraj", title = "Host--guest interactions between octa acid and cations\slash nucleobases", journal = j-J-COMPUT-CHEM, volume = "39", number = "3", pages = "161--175", day = "30", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25097", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Bronova:2018:SNU, author = "Anna Bronova and Thomas Bredow and Robert Glaum and Mark J. Riley and Werner Urland", title = "Software News and Updates: {BonnMag}: Computer program for ligand-field analysis of $ f^n $ systems within the angular overlap model", journal = j-J-COMPUT-CHEM, volume = "39", number = "3", pages = "176--186", day = "30", month = jan, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25096", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:13 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2018:CIVe, author = "Anonymous", title = "Cover Image, Volume 39, Issue 4", journal = j-J-COMPUT-CHEM, volume = "39", number = "4", pages = "i--i", day = "5", month = feb, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25131", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:14 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2018:IId, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "4", pages = "187--190", day = "5", month = feb, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24936", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:14 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Furmanchuk:2018:PSC, author = "Al'ona Furmanchuk and James E. Saal and Jeff W. Doak and Gregory B. Olson and Alok Choudhary and Ankit Agrawal", title = "Prediction of {Seebeck} coefficient for compounds without restriction to fixed stoichiometry: a machine learning approach", journal = j-J-COMPUT-CHEM, volume = "39", number = "4", pages = "191--202", day = "5", month = feb, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25067", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:14 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Sumi:2018:ARM, author = "Tomonari Sumi and Yutaka Maruyama and Ayori Mitsutake and Kenji Mochizuki and Kenichiro Koga", title = "Application of reference-modified density functional theory: Temperature and pressure dependences of solvation free energy", journal = j-J-COMPUT-CHEM, volume = "39", number = "4", pages = "202--217", day = "5", month = feb, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25101", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:14 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Wang:2018:BPN, author = "Bao Wang and Chengzhang Wang and Kedi Wu and Guo-Wei Wei", title = "Breaking the polar-nonpolar division in solvation free energy prediction", journal = j-J-COMPUT-CHEM, volume = "39", number = "4", pages = "217--233", day = "5", month = feb, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25107", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:14 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Maeda:2018:SNU, author = "Satoshi Maeda and Yu Harabuchi and Makito Takagi and Kenichiro Saita and Kimichi Suzuki and Tomoya Ichino and Yosuke Sumiya and Kanami Sugiyama and Yuriko Ono", title = "Software News and Updates: Implementation and performance of the artificial force induced reaction method in the {GRRM17} program", journal = j-J-COMPUT-CHEM, volume = "39", number = "4", pages = "233--251", day = "5", month = feb, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25106", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:14 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2018:CIVf, author = "Anonymous", title = "Cover Image, Volume 39, Issue 5", journal = j-J-COMPUT-CHEM, volume = "39", number = "5", pages = "i--i", day = "15", month = feb, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25140", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:14 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2018:IIe, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "5", pages = "251--254", day = "15", month = feb, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24940", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:14 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Godey:2018:EGT, author = "Fran{\c{c}}ois Godey and Alexandre Fleury and Aziz Ghoufi and Armand Soldera", title = "The extent of the glass transition from molecular simulation revealing an overcrank effect", journal = j-J-COMPUT-CHEM, volume = "39", number = "5", pages = "255--261", day = "15", month = feb, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25069", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:14 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Azadi:2018:NQE, author = "Sam Azadi and Ranber Singh and Thomas D. K{\"u}hne", title = "Nuclear quantum effects induce metallization of dense solid molecular hydrogen", journal = j-J-COMPUT-CHEM, volume = "39", number = "5", pages = "262--268", day = "15", month = feb, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25104", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:14 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Abbaspour:2018:MDS, author = "Mohsen Abbaspour and Hamed Akbarzadeh and Sirous Salemi and Khodanazar Pirfalak", title = "Molecular dynamics simulation of liquid water and ice nanoclusters using a new effective {HFD}-like model", journal = j-J-COMPUT-CHEM, volume = "39", number = "5", pages = "269--278", day = "15", month = feb, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25105", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:14 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Jurinovich:2018:SNU, author = "Sandro Jurinovich and Lorenzo Cupellini and Ciro A. Guido and Benedetta Mennucci", title = "Software News and Updates: {EXAT: EXcitonic Analysis Tool}", journal = j-J-COMPUT-CHEM, volume = "39", number = "5", pages = "279--286", day = "15", month = feb, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25118", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat Dec 30 08:26:14 MST 2017", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2018:CIVg, author = "Anonymous", title = "Cover Image, Volume 39, Issue 6", journal = j-J-COMPUT-CHEM, volume = "39", number = "6", pages = "i--i", day = "5", month = mar, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25143", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:11 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2018:IIf, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "6", pages = "287--291", day = "5", month = mar, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24944", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:11 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Tao:2018:CVS, author = "Yunwen Tao and Wenli Zou and Dieter Cremer and Elfi Kraka", title = "Correlating the vibrational spectra of structurally related molecules: a spectroscopic measure of similarity", journal = j-J-COMPUT-CHEM, volume = "39", number = "6", pages = "293--306", day = "5", month = mar, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25109", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:11 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Wang:2018:AHF, author = "Ruixing Wang and Mikhail Ozhgibesov and Hajime Hirao", title = "Analytical {Hessian} fitting schemes for efficient determination of force-constant parameters in molecular mechanics", journal = j-J-COMPUT-CHEM, volume = "39", number = "6", pages = "307--318", day = "5", month = mar, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25100", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:11 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Murphy:2018:DSO, author = "Paul Murphy and Jeremy P. Coe and Martin J. Paterson", title = "Development of spin-orbit coupling for stochastic configuration interaction techniques", journal = j-J-COMPUT-CHEM, volume = "39", number = "6", pages = "319--327", day = "5", month = mar, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25110", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:11 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Calvello:2018:CIC, author = "Simone Calvello and Matteo Piccardo and Shashank Vittal Rao and Alessandro Soncini", title = "{CERES}: an ab initio code dedicated to the calculation of the electronic structure and magnetic properties of lanthanide complexes", journal = j-J-COMPUT-CHEM, volume = "39", number = "6", pages = "328--337", day = "5", month = mar, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25113", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:11 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Huang:2018:EII, author = "Chao Huang and Wenjian Liu and Yunlong Xiao and Mark R. Hoffmann", title = "Erratum: {``iVI: an iterative vector interaction method for large eigenvalue problems'' [J. Comput. Chem. {\bf 38}, 2481 (2017)]}", journal = j-J-COMPUT-CHEM, volume = "39", number = "6", pages = "338--338", day = "5", month = mar, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25111", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:11 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Huang:2017:IIV}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2018:CIVh, author = "Anonymous", title = "Cover Image, Volume 39, Issue 7", journal = j-J-COMPUT-CHEM, volume = "39", number = "7", pages = "i--i", day = "15", month = mar, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25147", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:12 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2018:IIg, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "7", pages = "339--342", day = "15", month = mar, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24948", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:12 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Varadwaj:2018:DSP, author = "Arpita Varadwaj and Pradeep R. Varadwaj and Koichi Yamashita", title = "Do surfaces of positive electrostatic potential on different halogen derivatives in molecules attract? {Like} attracting like!", journal = j-J-COMPUT-CHEM, volume = "39", number = "7", pages = "343--350", day = "15", month = mar, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25125", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:12 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Bozkaya:2018:AEG, author = "U{\u{g}}ur Bozkaya", title = "Analytic energy gradients for orbital-optimized {MP3} and {MP2.5} with the density-fitting approximation: an efficient implementation", journal = j-J-COMPUT-CHEM, volume = "39", number = "7", pages = "351--360", day = "15", month = mar, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25122", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:12 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ignjatovic:2018:CMG, author = "Majda Misini Ignjatovi{\'c} and Paulius Mikulskis and P{\"a}r S{\"o}derhjelm and Ulf Ryde", title = "Can {MM\slash GBSA} calculations be sped up by system truncation?", journal = j-J-COMPUT-CHEM, volume = "39", number = "7", pages = "361--372", day = "15", month = mar, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25120", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:12 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Trumm:2018:IIM, author = "Michael Trumm", title = "On the isotropy of induced multipole moments in heavy ion complexes", journal = j-J-COMPUT-CHEM, volume = "39", number = "7", pages = "373--379", day = "15", month = mar, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25121", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:12 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2018:CIVi, author = "Anonymous", title = "Cover Image, Volume 39, Issue 8", journal = j-J-COMPUT-CHEM, volume = "39", number = "8", pages = "i--i", day = "30", month = mar, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25172", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:12 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2018:IIh, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "8", pages = "381--385", day = "30", month = mar, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24952", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:12 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Ivanova:2018:TLM, author = "Nikoleta Ivanova and Anela Ivanova", title = "Testing the limits of model membrane simulations --- bilayer composition and pressure scaling", journal = j-J-COMPUT-CHEM, volume = "39", number = "8", pages = "387--396", day = "30", month = mar, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25117", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:12 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Goel:2018:PDF, author = "Himanshu Goel and Zachary W. Windom and Amber A. Jackson and Neeraj Rai", title = "Performance of density functionals for modeling vapor liquid equilibria of {CO$_2$} and {SO$_2$}", journal = j-J-COMPUT-CHEM, volume = "39", number = "8", pages = "397--406", day = "30", month = mar, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25123", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:12 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Guruge:2018:BFP, author = "Ivantha Guruge and Ghazaleh Taherzadeh and Jian Zhan and Yaoqi Zhou and Yuedong Yang", title = "{B}-factor profile prediction for {RNA} flexibility using support vector machines", journal = j-J-COMPUT-CHEM, volume = "39", number = "8", pages = "407--411", day = "30", month = mar, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25124", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:12 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Singh:2018:SPI, author = "Krishna Kant Singh and Stephane Redon", title = "Single-pass incremental force updates for adaptively restrained molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "39", number = "8", pages = "412--423", day = "30", month = mar, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25126", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:12 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Tobias:2018:DTK, author = "Roland T{\'o}bi{\'a}s and Attila G. Cs{\'a}sz{\'a}r and L{\'a}szl{\'o} Gyevi-Nagy and Gyula Tasi", title = "Definitive thermochemistry and kinetics of the interconversions among conformers of $n$-butane and $n$-pentane", journal = j-J-COMPUT-CHEM, volume = "39", number = "8", pages = "424--437", day = "30", month = mar, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25130", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:12 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Kholod:2018:SNU, author = "Yana Kholod and Michael DeFilippo and Brittany Reed and Danielle Valdez and Grant Gillan and Dmytro Kosenkov", title = "Software News and Updates: Excitation energy transfer pathways in light-harvesting proteins: Modeling with {PyFREC}", journal = j-J-COMPUT-CHEM, volume = "39", number = "8", pages = "438--449", day = "30", month = mar, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25134", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:12 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2018:CIVj, author = "Anonymous", title = "Cover Image, Volume 39, Issue 9", journal = j-J-COMPUT-CHEM, volume = "39", number = "9", pages = "i--i", day = "5", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25182", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:13 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2018:IIi, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "9", pages = "451--455", day = "5", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24956", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:13 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Gadre:2018:P, author = "Shridhar R. Gadre and C. H. Suresh", title = "Preface", journal = j-J-COMPUT-CHEM, volume = "39", number = "9", pages = "457--457", day = "5", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25160", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:13 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Bauza:2018:MEP, author = "Antonio Bauz{\'a} and Saikat Kumar Seth and Antonio Frontera", title = "Molecular electrostatic potential and ``atoms-in-molecules'' analyses of the interplay between $ \pi $-hole and lone pair$ \cdots \pi $ \slash {X--H$ \cdots \pi $ \slash metal$ \cdots \pi $} interactions", journal = j-J-COMPUT-CHEM, volume = "39", number = "9", pages = "458--463", day = "5", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24869", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:13 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Politzer:2018:HHS, author = "Peter Politzer and Jane S. Murray", title = "$ \sigma $-holes and $ \pi $-holes: Similarities and differences", journal = j-J-COMPUT-CHEM, volume = "39", number = "9", pages = "464--471", day = "5", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24891", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:13 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Grabowski:2018:TFT, author = "S{\l}awomir J. Grabowski", title = "Two faces of triel bonds in boron trihalide complexes", journal = j-J-COMPUT-CHEM, volume = "39", number = "9", pages = "472--480", day = "5", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25056", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:13 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Wang:2018:HHB, author = "Changwei Wang and Yuzhuang Fu and Lina Zhang and David Danovich and Sason Shaik and Yirong Mo", title = "Hydrogen- and Halogen-Bonds between Ions of like Charges: Are They Anti-Electrostatic in Nature?", journal = j-J-COMPUT-CHEM, volume = "39", number = "9", pages = "481--487", day = "5", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25068", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:13 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Bijina:2018:EPL, author = "Padinjare Veetil Bijina and Cherumuttathu H. Suresh and Shridhar R. Gadre", title = "Electrostatics for probing lone pairs and their interactions", journal = j-J-COMPUT-CHEM, volume = "39", number = "9", pages = "488--499", day = "5", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25082", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:13 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Scheiner:2018:CVM, author = "Steve Scheiner", title = "Comparison of Various Means of Evaluating Molecular Electrostatic Potentials for Noncovalent Interactions", journal = j-J-COMPUT-CHEM, volume = "39", number = "9", pages = "500--510", day = "5", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25085", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:13 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Acke:2018:IBN, author = "Guillaume Acke and Sofie {Van Damme} and Remco W. A. Havenith and Patrick Bultinck", title = "Interpreting the behavior of the {NICSzz} by resolving in orbitals, sign, and positions", journal = j-J-COMPUT-CHEM, volume = "39", number = "9", pages = "511--519", day = "5", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25095", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sun Feb 18 07:51:13 MST 2018", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", } @Article{Anonymous:2018:CIVk, author = "Anonymous", title = "Cover Image, Volume 39, Issue 10", journal = j-J-COMPUT-CHEM, volume = "39", number = "10", pages = "i--i", day = "15", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25193", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:36 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 February 2018", } @Article{Anonymous:2018:CIVl, author = "Anonymous", title = "Cover Image, Volume 39, Issue 10", journal = j-J-COMPUT-CHEM, volume = "39", number = "10", pages = "ii--ii", day = "15", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25200", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:36 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 February 2018", } @Article{Anonymous:2018:IIj, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "10", pages = "521--525", day = "15", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24960", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:36 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 February 2018", } @Article{Galabov:2018:HEH, author = "Boris Galabov and Valia Nikolova and Diana Cheshmedzhieva and Boriana Hadjieva and Henry F. {Schaefer III}", title = "Hyperconjugative effects in $ \pi $-hydrogen bonding: Theory and experiment", journal = j-J-COMPUT-CHEM, volume = "39", number = "10", pages = "527--534", day = "15", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25088", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:36 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "08 November 2017", } @Article{Chakraborty:2018:RIS, author = "Debdutta Chakraborty and Pratim Kumar Chattaraj", title = "Reactions involving some gas molecules through sequestration on {Al$_{12}$ Be} cluster: an electron density based study", journal = j-J-COMPUT-CHEM, volume = "39", number = "10", pages = "535--545", day = "15", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25092", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:36 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "01 November 2017", } @Article{Alkorta:2018:IQA, author = "Ibon Alkorta and Joseph C. R. Thacker and Paul L. A. Popelier", title = "An interacting quantum atom study of model {S$_N$2} reactions {(X$^-$ $ \cdot $$ \cdot$$ \cdot $CH$_3$ X, X = F, Cl, Br, and I)}", journal = j-J-COMPUT-CHEM, volume = "39", number = "10", pages = "546--556", day = "15", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25098", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:36 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 November 2017", } @Article{DeVleeschouwer:2018:CCB, author = "Freija {De Vleeschouwer} and Mats Denayer and Balazs Pinter and Paul Geerlings and Frank {De Proft}", title = "Characterization of chalcogen bonding interactions via an in-depth conceptual quantum chemical analysis", journal = j-J-COMPUT-CHEM, volume = "39", number = "10", pages = "557--572", day = "15", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25099", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:36 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 November 2017", } @Article{Bartashevich:2018:CVP, author = "Ekaterina Bartashevich and Vladimir Tsirelson", title = "A comparative view on the potential acting on an electron in a molecule and the electrostatic potential through the typical halogen bonds", journal = j-J-COMPUT-CHEM, volume = "39", number = "10", pages = "573--580", day = "15", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25112", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:36 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 November 2017", } @Article{Macchi:2018:ETE, author = "Piero Macchi and Fabio Ragaini and Nicola Casati and Anna Krawczuk and Angelo Sironi", title = "Experimental and theoretical electron density of intermediates in palladium-phenanthroline catalyzed carbonylation of amines and reductive carbonylation of nitroarenes", journal = j-J-COMPUT-CHEM, volume = "39", number = "10", pages = "581--586", day = "15", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25115", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:36 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 November 2017", } @Article{Macetti:2018:SDA, author = "Giovanni Macetti and Leonardo {Lo Presti} and Carlo Gatti", title = "Spin density accuracy and distribution in azido {Cu(II)} complexes: a source function analysis", journal = j-J-COMPUT-CHEM, volume = "39", number = "10", pages = "587--603", day = "15", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25150", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:36 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 January 2018", } @Article{Popelier:2018:FAI, author = "Paul L. A. Popelier", title = "A fully analytical integration of properties over the {$3$D} volume of the $ \beta $ sphere in topological atoms", journal = j-J-COMPUT-CHEM, volume = "39", number = "10", pages = "604--613", day = "15", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25158", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:36 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 January 2018", } @Article{Anonymous:2018:CIVm, author = "Anonymous", title = "Cover Image, Volume 39, Issue 11", journal = j-J-COMPUT-CHEM, volume = "39", number = "11", pages = "i--i", day = "30", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25203", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "01 March 2018", } @Article{Anonymous:2018:IIk, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "11", pages = "615--619", day = "30", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24964", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "01 March 2018", } @Article{Nguyen:2018:UFF, author = "Trung Hai Nguyen and Huan-Xiang Zhou and David D. L. Minh", title = "Using the {Fast Fourier Transform} in binding free energy calculations", journal = j-J-COMPUT-CHEM, volume = "39", number = "11", pages = "621--636", day = "30", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25139", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 December 2017", } @Article{Ricca:2018:BCG, author = "Chiara Ricca and Fr{\'e}d{\'e}ric Labat and Claudia Zavala and Nino Russo and Carlo Adamo and Gabriel Merino and Emilia Sicilia", title = "B,N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster {DFT} calculations", journal = j-J-COMPUT-CHEM, volume = "39", number = "11", pages = "637--647", day = "30", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25148", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 December 2017", } @Article{Krajniak:2018:RMM, author = "Jakub Krajniak and Zidan Zhang and Sudharsan Pandiyan and Eric Nies and Giovanni Samaey", title = "Reverse mapping method for complex polymer systems", journal = j-J-COMPUT-CHEM, volume = "39", number = "11", pages = "648--664", day = "30", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25129", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "06 December 2017", } @Article{Nguyen:2018:ARR, author = "Minh Khoa Nguyen and L{\'e}onard Jaillet and St{\'e}phane Redon", title = "{ART-RRT}: As-Rigid-As-Possible exploration of ligand unbinding pathways", journal = j-J-COMPUT-CHEM, volume = "39", number = "11", pages = "665--678", day = "30", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25132", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 January 2018", } @Article{Eidi:2018:CVF, author = "Mohammadreza Eidi and Mohsen Vafaee and Mitra Rooein", title = "Complementary version of fermion coupled coherent states method and {Gram--Schmidt} algorithm: Theory and applications for electronic states of {H$_2$} and {H$_2^+$}", journal = j-J-COMPUT-CHEM, volume = "39", number = "11", pages = "679--684", day = "30", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25133", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 December 2017", } @Article{Zarate:2018:ERT, author = "Ximena Zarate and Mario Saavedra-Torres and Angela Rodriguez-Serrano and Tatiana Gomez and Eduardo Schott", title = "Exploring the relevance of thiophene rings as bridge unit in acceptor-bridge-donor dyes on self-aggregation and performance in {DSSCs}", journal = j-J-COMPUT-CHEM, volume = "39", number = "11", pages = "685--698", day = "30", month = apr, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25136", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 December 2017", } @Article{Anonymous:2018:CIVn, author = "Anonymous", title = "Cover Image, Volume 39, Issue 12", journal = j-J-COMPUT-CHEM, volume = "39", number = "12", pages = "i--i", day = "5", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25210", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 March 2018", } @Article{Anonymous:2018:IIl, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "12", pages = "699--703", day = "5", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24968", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 March 2018", } @Article{Higham:2018:OLC, author = "Jonathan Higham and Richard H. Henchman", title = "Overcoming the limitations of cutoffs for defining atomic coordination in multicomponent systems", journal = j-J-COMPUT-CHEM, volume = "39", number = "12", pages = "705--710", day = "5", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25137", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 December 2017", } @Article{Fonseca:2018:CFP, author = "Rasmus Fonseca and Dominik Budday and Henry van den Bedem", title = "Collision-free {Poisson} motion planning in ultra high-dimensional molecular conformation spaces", journal = j-J-COMPUT-CHEM, volume = "39", number = "12", pages = "711--720", day = "5", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25138", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 January 2018", } @Article{Bejagam:2018:DNB, author = "Karteek K. Bejagam and Samrendra Singh and Sanket A. Deshmukh", title = "Development of non-bonded interaction parameters between graphene and water using particle swarm optimization", journal = j-J-COMPUT-CHEM, volume = "39", number = "12", pages = "721--734", day = "5", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25141", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 December 2017", } @Article{Maschietto:2018:HCT, author = "Federica Maschietto and Marco Campetella and Michael J. Frisch and Giovanni Scalmani and Carlo Adamo and Ilaria Ciofini", title = "How are the charge transfer descriptors affected by the quality of the underpinning electronic density?", journal = j-J-COMPUT-CHEM, volume = "39", number = "12", pages = "735--742", day = "5", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25144", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 January 2018", } @Article{Siegbahn:2018:TCS, author = "Per E. M. Siegbahn", title = "Is there computational support for an unprotonated carbon in the {E$_4$} state of nitrogenase?", journal = j-J-COMPUT-CHEM, volume = "39", number = "12", pages = "743--747", day = "5", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25145", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 December 2017", } @Article{Rajendiran:2018:PBP, author = "Nivedita Rajendiran and Jacob D. Durrant", title = "{Pyrite}: a {\tt blender} plugin for visualizing molecular dynamics simulations using industry-standard rendering techniques", journal = j-J-COMPUT-CHEM, volume = "39", number = "12", pages = "748--755", day = "5", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25155", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 December 2017", } @Article{Anonymous:2018:CIVo, author = "Anonymous", title = "Cover Image, Volume 39, Issue 13", journal = j-J-COMPUT-CHEM, volume = "39", number = "13", pages = "i--i", day = "15", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25216", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 March 2018", } @Article{Anonymous:2018:IIm, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "13", pages = "757--761", day = "15", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24972", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 March 2018", } @Article{Sachse:2018:PAP, author = "Torsten Sachse and Todd J. Mart{\'\i}nez and Benjamin Dietzek and Martin Presselt", title = "A program for automatically predicting supramolecular aggregates and its application to urea and porphin", journal = j-J-COMPUT-CHEM, volume = "39", number = "13", pages = "763--772", day = "15", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25151", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 January 2018", } @Article{An:2018:TIC, author = "Beibei An and Keke Wen and Songyan Feng and Xiao Pan and Wenpeng Wu and Xugeng Guo and Jinglai Zhang", title = "Theoretical insights into the {1D}-charge transport properties in a series of hexaazatrinaphthylene-based discotic molecules", journal = j-J-COMPUT-CHEM, volume = "39", number = "13", pages = "773--779", day = "15", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25152", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 December 2017", } @Article{Shil:2018:PRS, author = "Suranjan Shil and Carmen Herrmann", title = "Performance of range-separated hybrid exchange-correlation functionals for the calculation of magnetic exchange coupling constants of organic diradicals", journal = j-J-COMPUT-CHEM, volume = "39", number = "13", pages = "780--787", day = "15", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25153", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 December 2017", } @Article{Unsleber:2018:SSQ, author = "Jan P. Unsleber and Thomas Dresselhaus and Kevin Klahr and David Schnieders and Michael B{\"o}ckers and Dennis Barton and Johannes Neugebauer", title = "{Serenity}: a subsystem quantum chemistry program", journal = j-J-COMPUT-CHEM, volume = "39", number = "13", pages = "788--798", day = "15", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25162", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 January 2018", } @Article{Zheng:2018:YIB, author = "Min Zheng and Mark P. Waller", title = "{Yoink}: an interaction-based partitioning {API}", journal = j-J-COMPUT-CHEM, volume = "39", number = "13", pages = "799--806", day = "15", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25146", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 January 2018", } @Article{Odinokov:2018:PAD, author = "Alexey V. Odinokov and Nikita O. Dubinets and Alexander A. Bagaturyants", title = "{pyEFP}: Automatic decomposition of the complex molecular systems into rigid polarizable fragments", journal = j-J-COMPUT-CHEM, volume = "39", number = "13", pages = "807--814", day = "15", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25149", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 December 2017", } @Article{Anonymous:2018:CIVp, author = "Anonymous", title = "Cover Image, Volume 39, Issue 14", journal = j-J-COMPUT-CHEM, volume = "39", number = "14", pages = "i--i", day = "30", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25224", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "06 April 2018", } @Article{Anonymous:2018:IIn, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "14", pages = "815--819", day = "30", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24976", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "06 April 2018", } @Article{Bukharov:2018:HCI, author = "Mikhail S. Bukharov and Valery G. Shtyrlin and Edward M. Gilyazetdinov and Nikita Yu. Serov and Timur I. Madzhidov", title = "Hydration of {copper(II)} amino acids complexes", journal = j-J-COMPUT-CHEM, volume = "39", number = "14", pages = "821--826", day = "30", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25154", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 December 2017", } @Article{Ghorai:2018:PSL, author = "Sankar Ghorai and Pinaki Chaudhury", title = "Predicting stability limits for pure and doped dicationic noble gas clusters undergoing {Coulomb} explosion: a parallel tempering based study", journal = j-J-COMPUT-CHEM, volume = "39", number = "14", pages = "827--838", day = "30", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25156", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 December 2017", } @Article{Johnson:2018:HBM, author = "Sarah N. Johnson and Gregory S. Tschumper", title = "Hydrogen bonding in the mixed {HF\slash HCl} dimer: Is it better to give or receive?", journal = j-J-COMPUT-CHEM, volume = "39", number = "14", pages = "839--843", day = "30", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25157", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 January 2018", } @Article{Banerjee:2018:CPS, author = "Jaita Banerjee and Stefan Behnle and Martin C. E. Galbraith and Volker Settels and Bernd Engels and Ralf Tonner and Reinhold F. Fink", title = "Comparison of the periodic slab approach with the finite cluster description of metal-organic interfaces at the example of {PTCDA} on {Ag(110)}", journal = j-J-COMPUT-CHEM, volume = "39", number = "14", pages = "844--852", day = "30", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25159", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 February 2018", } @Article{Szeleszczuk:2018:DCC, author = "Lukasz Szeleszczuk and Dariusz Maciej Pisklak and Monika Zieli{\'n}ska-Pisklak", title = "Does the choice of the crystal structure influence the results of the periodic {DFT} calculations? {A} case of glycine alpha polymorph {GIPAW NMR} parameters computations", journal = j-J-COMPUT-CHEM, volume = "39", number = "14", pages = "853--861", day = "30", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25161", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 January 2018", } @Article{Alvarez-Thon:2018:SOE, author = "Luis Alvarez-Thon and Natalia Inostroza-Pino", title = "Spin-orbit effects on magnetically induced current densities in the {$ M^-_5 $} clusters ({$M$ = N, P, As, Sb, Bi, Mc})", journal = j-J-COMPUT-CHEM, volume = "39", number = "14", pages = "862--868", day = "30", month = may, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25170", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "02 February 2018", } @Article{Anonymous:2018:CIVq, author = "Anonymous", title = "Cover Image, Volume 39, Issue 15", journal = j-J-COMPUT-CHEM, volume = "39", number = "15", pages = "i--i", day = "5", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25233", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 April 2018", } @Article{Anonymous:2018:IIo, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "15", pages = "869--873", day = "5", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24980", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 April 2018", } @Article{Xu:2018:PLE, author = "Enhua Xu and Seiichiro L. Ten-no", title = "Partially linearized external models to active-space coupled-cluster through connected hextuple excitations", journal = j-J-COMPUT-CHEM, volume = "39", number = "15", pages = "875--880", day = "5", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25163", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 January 2018", } @Article{Anjali:2018:PRP, author = "Bai Amutha Anjali and Cherumuttathu H. Suresh", title = "Predicting reduction potentials of 1,3,6-triphenyl fulvenes using molecular electrostatic potential analysis of substituent effects", journal = j-J-COMPUT-CHEM, volume = "39", number = "15", pages = "881--888", day = "5", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25164", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 January 2018", } @Article{Sun:2018:CPD, author = "Chuancai Sun and Lijuan Zhu and Chao Zhang and Ce Song and Cuihong Wang and Meiling Zhang and Yaoming Xie and Henry F. {Schaefer III}", title = "Conformers, properties, and docking mechanism of the anticancer drug docetaxel: {DFT} and molecular dynamics studies", journal = j-J-COMPUT-CHEM, volume = "39", number = "15", pages = "889--900", day = "5", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25165", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 January 2018", } @Article{Suresh:2018:NBS, author = "Cherumuttathu H. Suresh and Neetha Mohan and Therese Davis Della", title = "A {Noncovalent Binding Strategy} to {Capture Noble Gases}, {Hydrogen} and {Nitrogen}", journal = j-J-COMPUT-CHEM, volume = "39", number = "15", pages = "901--908", day = "5", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25167", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 January 2018", } @Article{Kobayashi:2018:AEC, author = "Masato Kobayashi and Toshikazu Fujimori and Tetsuya Taketsugu", title = "Automated error control in divide-and-conquer self-consistent field calculations", journal = j-J-COMPUT-CHEM, volume = "39", number = "15", pages = "909--916", day = "5", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25174", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 February 2018", } @Article{Martins:2018:WQW, author = "Jo{\~a}o Paulo Ataide Martins and Marco Ant{\^o}nio Rougeth de Oliveira and M{\'a}rio S{\'e}rgio Oliveira de Queiroz", title = "{Web-4D-QSAR}: a web-based application to generate {4D-QSAR} descriptors", journal = j-J-COMPUT-CHEM, volume = "39", number = "15", pages = "917--924", day = "5", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25166", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 February 2018", } @Article{Anonymous:2018:CIVr, author = "Anonymous", title = "Cover Image, Volume 39, Issue 16", journal = j-J-COMPUT-CHEM, volume = "39", number = "16", pages = "i--i", day = "15", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25344", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "01 May 2018", } @Article{Anonymous:2018:IIp, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "16", pages = "925--929", day = "15", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24984", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "01 May 2018", } @Article{Shiraogawa:2018:FED, author = "Takafumi Shiraogawa and Masahiro Ehara and Sandro Jurinovich and Lorenzo Cupellini and Benedetta Mennucci", title = "{Frenkel}-exciton decomposition analysis of circular dichroism and circularly polarized luminescence for multichromophoric systems", journal = j-J-COMPUT-CHEM, volume = "39", number = "16", pages = "931--935", day = "15", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25169", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 January 2018", } @Article{Bhatia:2018:TMC, author = "Harsh Bhatia and Attila G. Gyulassy and Vincenzo Lordi and John E. Pask and Valerio Pascucci and Peer-Timo Bremer", title = "{Topo MS}: Comprehensive topological exploration for molecular and condensed-matter systems", journal = j-J-COMPUT-CHEM, volume = "39", number = "16", pages = "936--952", day = "15", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25181", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 March 2018", } @Article{Zuvela:2018:IAB, author = "Petar Zuvela and Jonathan David and Ming Wah Wong", title = "Interpretation of {ANN-based} {QSAR} models for prediction of antioxidant activity of flavonoids", journal = j-J-COMPUT-CHEM, volume = "39", number = "16", pages = "953--963", day = "15", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25168", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 February 2018", } @Article{Kondo:2018:AER, author = "Yusuke Kondo and Masato Kobayashi and Tomoko Akama and Takeshi Noro and Tetsuya Taketsugu", title = "All-electron relativistic computations on the low-lying electronic states, bond length, and vibrational frequency of {CeF} diatomic molecule with spin-orbit coupling effects", journal = j-J-COMPUT-CHEM, volume = "39", number = "16", pages = "964--972", day = "15", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25171", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 January 2018", } @Article{deLange:2018:FBD, author = "Jurgens H. de Lange and Daniel M. E. van Niekerk and Ignacy Cukrowski", title = "{FALDI-based} decomposition of an atomic interaction line leads to {$3$D} representation of the multicenter nature of interactions", journal = j-J-COMPUT-CHEM, volume = "39", number = "16", pages = "973--985", day = "15", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25175", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 February 2018", } @Article{Mena-Ulecia:2018:SAB, author = "Karel Mena-Ulecia and Fabian Gonzalez-Norambuena and Ariela Vergara-Jaque and Horacio Poblete and William Tiznado and Julio Caballero", title = "Study of the affinity between the protein kinase {PKA} and homoarginine-containing peptides derived from kemptide: Free energy perturbation {(FEP)} calculations", journal = j-J-COMPUT-CHEM, volume = "39", number = "16", pages = "986--992", day = "15", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25176", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 February 2018", } @Article{Parida:2018:NIP, author = "Rakesh Parida and Santanab Giri", title = "Negative influence of p {K$_a$} on activation energy barrier: a case study for double proton transfer reaction in inorganic acid dimers", journal = j-J-COMPUT-CHEM, volume = "39", number = "16", pages = "993--998", day = "15", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25177", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "08 February 2018", } @Article{Vanduyfhuys:2018:EQF, author = "Louis Vanduyfhuys and Steven Vandenbrande and Jelle Wieme and Michel Waroquier and Toon Verstraelen and Veronique {Van Speybroeck}", title = "Extension of the {QuickFF} force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks", journal = j-J-COMPUT-CHEM, volume = "39", number = "16", pages = "999--1011", day = "15", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25173", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "02 February 2018", } @Article{Anonymous:2018:CIVs, author = "Anonymous", title = "Cover Image, Volume 39, Issue 17", journal = j-J-COMPUT-CHEM, volume = "39", number = "17", pages = "i--i", day = "30", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25357", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 May 2018", } @Article{Anonymous:2018:IIq, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "17", pages = "1013--1017", day = "30", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24988", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 May 2018", } @Article{Matta:2018:QCI, author = "Ch{\'e}rif F. Matta", title = "Quantum crystallography: From the intersection to the union of crystallography and quantum mechanics", journal = j-J-COMPUT-CHEM, volume = "39", number = "17", pages = "1019--1020", day = "30", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25352", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 May 2018", } @Article{Massa:2018:QCP, author = "Lou Massa and Ch{\'e}rif F. Matta", title = "Quantum crystallography: a perspective", journal = j-J-COMPUT-CHEM, volume = "39", number = "17", pages = "1021--1028", day = "30", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25102", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 November 2017", } @Article{Tsirelson:2018:EDQ, author = "Vladimir Tsirelson", title = "Early days of quantum crystallography: a personal account", journal = j-J-COMPUT-CHEM, volume = "39", number = "17", pages = "1029--1037", day = "30", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24893", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 August 2017", } @Article{Polkosnik:2018:SDR, author = "Walter Polkosnik and Lou Massa", title = "Single determinant {$N$}-representability and the kernel energy method applied to water clusters", journal = j-J-COMPUT-CHEM, volume = "39", number = "17", pages = "1038--1043", day = "30", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25064", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 October 2017", } @Article{Fias:2018:RFS, author = "Stijn Fias and Farnaz Heidar-Zadeh and James S. M. Anderson and Paul W. Ayers and Robert G. Parr", title = "A reference-free stockholder partitioning method based on the force on electrons", journal = j-J-COMPUT-CHEM, volume = "39", number = "17", pages = "1044--1050", day = "30", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25114", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 November 2017", } @Article{Anderson:2018:GSZ, author = "James S. M. Anderson and Paul W. Ayers", title = "The general setting for the zero-flux condition: the {Lagrangian} and zero-flux conditions that give the {Heisenberg} equation of motion", journal = j-J-COMPUT-CHEM, volume = "39", number = "17", pages = "1051--1058", day = "30", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25135", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 January 2018", } @Article{Cohen:2018:EPP, author = "Leon Cohen", title = "The eigenvalue problem in phase space", journal = j-J-COMPUT-CHEM, volume = "39", number = "17", pages = "1059--1067", day = "30", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24884", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 July 2017", } @Article{Frishberg:2018:CSE, author = "Carol Frishberg and Leon Cohen", title = "Contracted {Schr{\"o}dinger} equation in quantum phase-space", journal = j-J-COMPUT-CHEM, volume = "39", number = "17", pages = "1068--1075", day = "30", month = jun, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24883", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 July 2017", } @Article{Anonymous:2018:CIVt, author = "Anonymous", title = "Cover Image, Volume 39, Issue 18", journal = j-J-COMPUT-CHEM, volume = "39", number = "18", pages = "i--i", day = "5", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25365", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2018", } @Article{Anonymous:2018:IIr, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "18", pages = "1077--1081", day = "5", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24992", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2018", } @Article{Sahni:2018:GST, author = "Viraht Sahni", title = "Generalization of the {Schr{\"o}dinger} Theory of Electrons", journal = j-J-COMPUT-CHEM, volume = "39", number = "18", pages = "1083--1089", day = "5", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24888", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "01 August 2017", } @Article{Nikolaienko:2018:EBE, author = "Tymofii Yu. Nikolaienko and Eugene S. Kryachko and Grygoriy A. Dolgonos", title = "On the {Existence} of {He--He} Bond in the Endohedral Fullerene {He$_2$ @C$_{60}$}", journal = j-J-COMPUT-CHEM, volume = "39", number = "18", pages = "1090--1102", day = "5", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25061", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "06 September 2017", } @Article{Jara-Cortes:2018:EAC, author = "Jes{\'u}s Jara-Cort{\'e}s and Jes{\'u}s Hern{\'a}ndez-Trujillo", title = "Energetic {Analysis} of {Conjugated Hydrocarbons Using} the {Interacting Quantum Atoms Method}", journal = j-J-COMPUT-CHEM, volume = "39", number = "18", pages = "1103--1111", day = "5", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25089", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 October 2017", } @Article{Gatti:2018:EDS, author = "Carlo Gatti and Giovanni Macetti and Russell J. Boyd and Ch{\'e}rif F. Matta", title = "An {Electron Density Source-Function Study} of {DNA Base Pairs} in {Their Neutral} and {Ionized Ground States$^+$}", journal = j-J-COMPUT-CHEM, volume = "39", number = "18", pages = "1112--1128", day = "5", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25222", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 April 2018", } @Article{Farley:2018:SMN, author = "Christopher Farley and Amit Aggarwal and Sunaina Singh and Aaron Dolor and Philip To and Alexander Falber and Maxwell Crossley and Charles Michael Drain", title = "A {Structural Model} of {Nitro-Porphyrin Dyes Based} on {Spectroscopy} and {Density Functional Theory}", journal = j-J-COMPUT-CHEM, volume = "39", number = "18", pages = "1129--1142", day = "5", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24887", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 July 2017", } @Article{Caruso:2018:XRC, author = "Francesco Caruso and Sarah Paumier and Miriam Rossi", title = "X-Ray {Crystal Structure} of {Embelin} and {Its DFT Scavenging} of {Superoxide Radical}", journal = j-J-COMPUT-CHEM, volume = "39", number = "18", pages = "1143--1148", day = "5", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24915", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 August 2017", } @Article{Farren-Dai:2018:CSP, author = "Marco Farren-Dai and Stanley Cameron and Michel B. Johnson and Khashayar Ghandi", title = "Crystal {Structure} and {Properties} of {Imidazo-Pyridine Ionic Liquids}", journal = j-J-COMPUT-CHEM, volume = "39", number = "18", pages = "1149--1157", day = "5", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25091", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 October 2017", } @Article{Shibl:2018:WHN, author = "Mohamed F. Shibl and Salvador Moncho and Edward N. Brothers", title = "What {Happens Without Nickel? Cyclization Reactions} of {Ethylene} with {Ethanedithial} and {Related Molecules}", journal = j-J-COMPUT-CHEM, volume = "39", number = "18", pages = "1158--1167", day = "5", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25142", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 December 2017", } @Article{Anonymous:2018:CIVu, author = "Anonymous", title = "Cover Image, Volume 39, Issue 19", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "i--i", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25372", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 June 2018", } @Article{Anonymous:2018:IIs, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "1169--1176", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.24996", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 June 2018", } @Article{Jablonski:2018:HTB, author = "Miroslaw Jablo{\'n}ski", title = "Hydride-Triel {Bonds}", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "1177--1191", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25178", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 February 2018", } @Article{Yoshii:2018:PTE, author = "Noriyuki Yoshii and Yoshimichi Andoh and Susumu Okazaki", title = "Pressure tensor for electrostatic interaction calculated by fast multipole method with periodic boundary condition", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "1192--1199", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25179", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "06 February 2018", } @Article{Minh:2018:PTI, author = "David D. L. Minh", title = "Power transformations improve interpolation of grids for molecular mechanics interaction energies", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "1200--1207", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25180", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 February 2018", } @Article{Schacht:2018:AOF, author = "Julia Schacht and Johannes Horst Budau and Nicola Gaston and Beate Paulus", title = "Aluminum oxo-fluoride clusters: a first principle investigation of stability, synthetic considerations, and the interaction with water", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "1208--1214", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25183", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 February 2018", } @Article{Escorcia:2018:MDS, author = "Andr{\'e}s M. Escorcia and Jeaphianne P. M. van Rijn and Gui-Juan Cheng and Patrick Schrepfer and Thomas B. Br{\"u}ck and Walter Thiel", title = "Molecular dynamics study of taxadiene synthase catalysis", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "1215--1225", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25184", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 February 2018", } @Article{Sharma:2018:NHS, author = "Bikramjit Sharma and Amalendu Chandra", title = "Nature of hydration shells of a polyoxy-anion with a large cationic centre: the case of iodate ion in water", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "1226--1235", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25185", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 February 2018", } @Article{Shoaf:2018:TBA, author = "Ashley L. Shoaf and Craig A. Bayse", title = "Trigger bond analysis of nitroaromatic energetic materials using {Wiberg} bond indices", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "1236--1248", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25186", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 February 2018", } @Article{Lopez:2018:PMC, author = "Alvaro J. Lopez and Leandro Mart{\'\i}nez", title = "Parametric models to compute tryptophan fluorescence wavelengths from classical protein simulations", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "1249--1258", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25188", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 February 2018", } @Article{Fredin:2018:SCI, author = "Lisa A. Fredin and Thomas C. Allison", title = "Semiempirical configuration interaction calculations for ru-centered dyes*", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "1259--1266", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25190", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 February 2018", } @Article{Akbarzadeh:2018:PCN, author = "Hamed Akbarzadeh and Mohsen Abbaspour and Esmat Mehrjouei and Samira Ramezanzadeh", title = "{Pt-Co} nanocluster in hollow carbon nanospheres", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "1267--1274", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25191", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 February 2018", } @Article{Shupanov:2018:MPC, author = "Ruslan Shupanov and Alexander Chertovich and Pavel Kos", title = "Micellar polymerization: Computer simulations by dissipative particle dynamics", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "1275--1284", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25194", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 February 2018", } @Article{Laun:2018:CGB, author = "Joachim Laun and Daniel Vilela Oliveira and Thomas Bredow", title = "Consistent {Gaussian} basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "1285--1290", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25195", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 February 2018", } @Article{Hayami:2018:MDC, author = "Tomonori Hayami and Kota Kasahara and Haruki Nakamura and Junichi Higo", title = "Molecular dynamics coupled with a virtual system for effective conformational sampling", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "1291--1299", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25196", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 February 2018", } @Article{Szeleszczuk:2018:CWP, author = "Lukasz Szeleszczuk and Dariusz Maciej Pisklak and Monika Zieli{\'n}ska-Pisklak", title = "Can we predict the structure and stability of molecular crystals under increased pressure? {First}-principles study of glycine phase transitions", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "1300--1306", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25198", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 March 2018", } @Article{Wong:2018:SMD, author = "Chung F. Wong", title = "Steered molecular dynamics simulations for uncovering the molecular mechanisms of drug dissociation and for drug screening: a test on the focal adhesion kinase", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "1307--1318", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25201", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "02 March 2018", } @Article{Takayanagi:2018:ARP, author = "Toshiyuki Takayanagi and Taiki Nakatomi", title = "Automated reaction path searches for spin-forbidden reactions", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "1319--1326", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25202", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 March 2018", } @Article{Koput:2018:IPE, author = "Jacek Koput", title = "Ab initio potential energy surface and vibration-rotation energy levels of germanium dicarbide, {GeC$_2$}", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "1327--1334", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25204", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 March 2018", } @Article{Buchholz:2018:ALE, author = "Hannes Konrad Buchholz and Matthias Stein", title = "Accurate lattice energies of organic molecular crystals from periodic {Turbomole} calculations", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "1335--1343", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25205", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 March 2018", } @Article{Fernandes:2018:MVP, author = "Henrique S. Fernandes and Maria J. Ramos and Nuno M. F. S. A. Cerqueira", title = "{molUP}: a {VMD} plugin to handle {QM} and {ONIOM} calculations using the {Gaussian} software", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "1344--1353", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25189", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 February 2018", } @Article{Mermelstein:2018:FFG, author = "Daniel J. Mermelstein and Charles Lin and Gard Nelson and Rachael Kretsch and J. Andrew McCammon and Ross C. Walker", title = "Fast and flexible {GPU} accelerated binding free energy calculations within the amber molecular dynamics package", journal = j-J-COMPUT-CHEM, volume = "39", number = "19", pages = "1354--1358", day = "15", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25187", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 March 2018", } @Article{Anonymous:2018:CIVv, author = "Anonymous", title = "Cover Image, Volume 39, Issue 20", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1--1", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25379", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "02 July 2018", } @Article{Anonymous:2018:CIVw, author = "Anonymous", title = "Cover Image, Volume 39, Issue 20", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1--1", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25521", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "02 July 2018", } @Article{Anonymous:2018:IIt, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1359--1366", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25000", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "02 July 2018", } @Article{Sproviero:2018:INE, author = "Eduardo M. Sproviero", title = "Intramolecular Natural Energy Decomposition Analysis: Applications to the Rational Design of Foldamers", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1367--1386", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25127", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "02 July 2018", } @Article{Lin:2018:TSN, author = "Chih-Kai Lin", title = "Theoretical study of nitrogen-doped graphene nanoflakes: Stability and spectroscopy depending on dopant types and flake sizes", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1387--1397", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25206", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 March 2018", } @Article{Zhao:2018:ABD, author = "Peiwen Zhao and Yuxiang Bu", title = "Azobenzene-bridged diradical {Janus} nucleobases with photo-converted magnetic properties between antiferromagnetic and ferromagnetic couplings", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1398--1405", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25207", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 March 2018", } @Article{Ninno:2018:RSG, author = "Domenico Ninno and Giovanni Cantele and Fabio Trani", title = "Real-space grid representation of momentum and kinetic energy operators for electronic structure calculations", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1406--1412", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25208", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "08 March 2018", } @Article{Haack:2018:DIB, author = "Rebekka Haack and Stephan Schulz and Georg Jansen", title = "Dispersion interactions between neighboring {Bi} atoms in {(BiH$_3$)$_2$} and {Te(BiR$_2$)$_2$}", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1413--1423", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25209", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 March 2018", } @Article{deCarvalho:2018:EMT, author = "E. F. V. de Carvalho and O. Roberto-Neto", title = "Effects of multidimensional tunneling in the kinetics of hydrogen abstraction reactions of {O($^3$P)} with {CH$_3$OCHO}", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1424--1432", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25211", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "01 April 2018", } @Article{Raeker:2018:SOS, author = "Tim Raeker and Bj{\"o}rn Jansen and Dominik Behrens and Bernd Hartke", title = "Simulations of optically switchable molecular machines for particle transport", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1433--1443", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25212", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 March 2018", } @Article{Wu:2018:TPP, author = "Kedi Wu and Zhixiong Zhao and Renxiao Wang and Guo-Wei Wei", title = "Top {P--S}: Persistent homology-based multi-task deep neural networks for simultaneous predictions of partition coefficient and aqueous solubility", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1444--1454", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25213", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "06 April 2018", } @Article{Edorh:2018:IUE, author = "Semeho Prince A. Edorh and St{\'e}phane Redon", title = "Incremental update of electrostatic interactions in adaptively restrained particle simulations", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1455--1469", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25215", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "06 April 2018", } @Article{Wolanski:2018:CSZ, author = "Lukasz Wola{\'n}ski and Dawid Grabarek and Tadeusz Andruni{\'o}w", title = "Is the choice of a standard zeroth-order {Hamiltonian} in {CASPT2} ansatz optimal in calculations of excitation energies in protonated and unprotonated {Schiff} bases of retinal?", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1470--1480", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25217", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 April 2018", } @Article{Zhou:2018:RPA, author = "Hongyu Zhou and Zheng Dong and Peng Tao", title = "Recognition of protein allosteric states and residues: Machine learning approaches", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1481--1490", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25218", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 March 2018", } @Article{Kasahara:2018:TDP, author = "Kento Kasahara and Hirofumi Sato", title = "Time-dependent pair distribution functions based on {Smoluchowski} equation and application to an electrolyte solution", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1491--1497", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25219", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 March 2018", } @Article{Ohno:2018:QCE, author = "Koichi Ohno and Yoshitomo Kodaya and Hideo Yamakado", title = "Quantum chemical exploration of formaldehyde clusters {(H$_2$CO)$_n$} ($n$ = 2--4)", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1498--1507", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25220", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "01 April 2018", } @Article{Alipour:2018:DMM, author = "Mojtaba Alipour", title = "Dipole moments of molecules with multi-reference character from optimally tuned range-separated density functional theory", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1508--1516", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25221", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 April 2018", } @Article{deLange:2018:EEE, author = "Jurgens H. de Lange and Ignacy Cukrowski", title = "Exact and exclusive electron localization indices within {QTAIM} atomic basins", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1517--1530", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25223", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 April 2018", } @Article{Heinen:2018:CPP, author = "Marco Heinen", title = "Calculating particle pair potentials from fluid-state pair correlations: Iterative {Ornstein--Zernike} inversion", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1531--1543", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25225", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 April 2018", } @Article{Sakata:2018:FCD, author = "Ken Sakata", title = "Force constant decomposition for penta-coordinated {$X$H$_3$Cl$_2^-$ ($X$ = C, Si, Ge)} structures", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1544--1550", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25226", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 April 2018", } @Article{Sakuraba:2018:PEZ, author = "Shun Sakuraba and Ikuo Fukuda", title = "Performance evaluation of the zero-multipole summation method in modern molecular dynamics software", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1551--1560", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25228", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "04 May 2018", } @Article{Pansini:2018:MUE, author = "F. N. N. Pansini and F. A. L. de Souza and C. T. Campos", title = "Molecules under external electric field: On the changes in the electronic structure and validity limits of the theoretical predictions", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1561--1567", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25229", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 April 2018", } @Article{Johnson:2018:CAT, author = "Quentin R. Johnson and Richard J. Lindsay and Tongye Shen", title = "{CAMERRA}: an analysis tool for the computation of conformational dynamics by evaluating residue-residue associations", journal = j-J-COMPUT-CHEM, volume = "39", number = "20", pages = "1568--1578", day = "30", month = jul, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25192", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 February 2018", } @Article{Anonymous:2018:CIVx, author = "Anonymous", title = "Cover Image, Volume 39, Issue 21", journal = j-J-COMPUT-CHEM, volume = "39", number = "21", pages = "C1", day = "5", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25388", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 July 2018", } @Article{Anonymous:2018:CIVy, author = "Anonymous", title = "Cover Image, Volume 39, Issue 21", journal = j-J-COMPUT-CHEM, volume = "39", number = "21", pages = "C2", day = "5", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25526", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 July 2018", } @Article{Anonymous:2018:IIu, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "21", pages = "1579--1584", day = "5", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25004", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 July 2018", } @Article{Lutz-Kappelman:2018:MOM, author = "Laura Lutz-Kappelman and Yuemei Zhang and Gordon J. Miller", title = "Magnetic ordering and metal-atom site preference in tetragonal {CrMnAs}: Electronic correlation effects", journal = j-J-COMPUT-CHEM, volume = "39", number = "21", pages = "1585--1593", day = "5", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25230", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 April 2018", } @Article{Avdoshenko:2018:FFC, author = "Stanislav M. Avdoshenko", title = "Fullerene {Faraday} cage keeps magnetic properties of inner cluster pristine", journal = j-J-COMPUT-CHEM, volume = "39", number = "21", pages = "1594--1598", day = "5", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25231", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 April 2018", } @Article{Kozlov:2018:CES, author = "Maxim I. Kozlov and Vladimir V. Poddubnyy and Ilya O. Glebov", title = "Calculation of the excited states properties of {LH1} complex of \bioname{Thermochromatium tepidum}", journal = j-J-COMPUT-CHEM, volume = "39", number = "21", pages = "1599--1606", day = "5", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25232", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 April 2018", } @Article{Romanova:2018:EEN, author = "Anna Romanova and Konstantin Lyssenko and Ivan Ananyev", title = "Estimations of energy of noncovalent bonding from integrals over interatomic zero-flux surfaces: Correlation trends and beyond", journal = j-J-COMPUT-CHEM, volume = "39", number = "21", pages = "1607--1616", day = "5", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25235", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 April 2018", } @Article{Wang:2018:FBQ, author = "Yaqian Wang and Jinfeng Liu and Jinjin Li and Xiao He", title = "Fragment-based quantum mechanical calculation of protein-protein binding affinities", journal = j-J-COMPUT-CHEM, volume = "39", number = "21", pages = "1617--1628", day = "5", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25236", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 April 2018", } @Article{Soniya:2018:FEL, author = "Kumari Soniya and Amalendu Chandra", title = "Free energy landscapes of prototropic tautomerism in pyridoxal 5'-phosphate {Schiff} bases at the active site of an enzyme in aqueous medium", journal = j-J-COMPUT-CHEM, volume = "39", number = "21", pages = "1629--1638", day = "5", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25338", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2018", } @Article{Li:2018:FAS, author = "Yang Li and Junsheng Chen and Tian-Shu Chu", title = "Fluoride anion sensing mechanism of a {BODIPY-linked} hydrogen-bonding probe", journal = j-J-COMPUT-CHEM, volume = "39", number = "21", pages = "1639--1647", day = "5", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25341", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 May 2018", } @Article{Klamt:2018:RCC, author = "Andreas Klamt and Michael Diedenhofen", title = "A refined cavity construction algorithm for the conductor-like screening model", journal = j-J-COMPUT-CHEM, volume = "39", number = "21", pages = "1648--1655", day = "5", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25342", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2018", } @Article{Cummins:2018:RMC, author = "Peter L. Cummins and Babu Kannappan and Jill E. Gready", title = "Revised mechanism of carboxylation of ribulose-1,5-biphosphate by {Rubisco} from large scale quantum chemical calculations", journal = j-J-COMPUT-CHEM, volume = "39", number = "21", pages = "1656--1665", day = "5", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25343", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2018", } @Article{Dombrowsky:2018:SAA, author = "Maximilian J. Dombrowsky and Sven Jager and Benjamin Schiller and Benjamin E. Mayer and Sebastian Stammler and Kay Hamacher", title = "{StreaMD}: Advanced analysis of molecular dynamics using {R}", journal = j-J-COMPUT-CHEM, volume = "39", number = "21", pages = "1666--1674", day = "5", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25197", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; https://www.math.utah.edu/pub/tex/bib/s-plus.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 April 2018", } @Article{Zanotto:2018:HPC, author = "Leandro Zanotto and Gabriel Heerdt and Paulo C. T. Souza and Guido Araujo and Munir S. Skaf", title = "High performance collision cross section calculation --- {HPCCS}", journal = j-J-COMPUT-CHEM, volume = "39", number = "21", pages = "1675--1681", day = "5", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25199", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "02 March 2018", } @Article{Huang:2018:MDS, author = "Jing Huang and Justin A. Lemkul and Peter K. Eastman and Alexander D. {MacKerell Jr.}", title = "Molecular dynamics simulations using the {drude} polarizable force field on {GPUs} with {OpenMM}: Implementation, validation, and benchmarks", journal = j-J-COMPUT-CHEM, volume = "39", number = "21", pages = "1682--1689", day = "5", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25339", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:42 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "04 May 2018", } @Article{Anonymous:2018:CIVz, author = "Anonymous", title = "Cover Image, Volume 39, Issue 22", journal = j-J-COMPUT-CHEM, volume = "39", number = "22", pages = "C1", day = "15", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25524", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:43 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 August 2018", } @Article{Anonymous:2018:CIVba, author = "Anonymous", title = "Cover Image, Volume 39, Issue 22", journal = j-J-COMPUT-CHEM, volume = "39", number = "22", pages = "C2", day = "15", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25525", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:43 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 August 2018", } @Article{Anonymous:2018:IIv, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "22", pages = "1691--1696", day = "15", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25008", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:43 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 August 2018", } @Article{Zou:2018:OLR, author = "Wenli Zou and Ziyu Cai and Jiankang Wang and Kunyu Xin", title = "An open library of relativistic core electron density function for the {QTAIM} analysis with pseudopotentials", journal = j-J-COMPUT-CHEM, volume = "39", number = "22", pages = "1697--1706", day = "15", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25214", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:43 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 April 2018", } @Article{Aleksandrov:2018:CPD, author = "Alexey Aleksandrov and Fang-Yu Lin and Beno{\^\i}t Roux and Alexander D. {MacKerell Jr.}", title = "Combining the polarizable {Drude} force field with a continuum electrostatic {Poisson--Boltzmann} implicit solvation model", journal = j-J-COMPUT-CHEM, volume = "39", number = "22", pages = "1707--1719", day = "15", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25345", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:43 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "08 May 2018", } @Article{Grabarek:2018:IES, author = "Dawid Grabarek and Tadeusz Andruni{\'o}w", title = "Initial excited-state relaxation of locked retinal protonated {Schiff} base chromophore. {An} insight from coupled cluster and multireference perturbation theory calculations", journal = j-J-COMPUT-CHEM, volume = "39", number = "22", pages = "1720--1727", day = "15", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25346", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:43 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "04 May 2018", } @Article{Lara:2018:PCM, author = "A. Lara and M. Riquelme and E. V{\"o}hringer-Martinez", title = "Partition coefficients of methylated {DNA} bases obtained from free energy calculations with molecular electron density derived atomic charges", journal = j-J-COMPUT-CHEM, volume = "39", number = "22", pages = "1728--1737", day = "15", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25347", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:43 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 May 2018", } @Article{Takeuchi:2018:SGM, author = "Hiroshi Takeuchi", title = "Size-guided multi-seed heuristic method for geometry optimization of clusters: Application to benzene clusters", journal = j-J-COMPUT-CHEM, volume = "39", number = "22", pages = "1738--1746", day = "15", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25349", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:43 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "08 May 2018", } @Article{DelGaldo:2018:TAS, author = "Sara {Del Galdo} and Giordano Mancini and Isabella Daidone and Laura Zanetti Polzi and Andrea Amadei and Vincenzo Barone", title = "Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties", journal = j-J-COMPUT-CHEM, volume = "39", number = "22", pages = "1747--1756", day = "15", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25351", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:43 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2018", } @Article{Taherzadeh:2018:PLM, author = "Ghazaleh Taherzadeh and Yuedong Yang and Haodong Xu and Yu Xue and Alan Wee-Chung Liew and Yaoqi Zhou", title = "Predicting lysine-malonylation sites of proteins using sequence and predicted structural features", journal = j-J-COMPUT-CHEM, volume = "39", number = "22", pages = "1757--1763", day = "15", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25353", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:43 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 May 2018", } @Article{Krajniak:2018:CGM, author = "Jakub Krajniak and Zidan Zhang and Sudharsan Pandiyan and Eric Nies and Giovanni Samaey", title = "Coarse-grained molecular dynamics simulations of polymerization with forward and backward reactions", journal = j-J-COMPUT-CHEM, volume = "39", number = "22", pages = "1764--1778", day = "15", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25348", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:43 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 June 2018", } @Article{Kramer:2018:ECO, author = "Tobias Kramer and Matthias Noack and Alexander Reinefeld and Mirta Rodr{\'\i}guez and Yaroslav Zelinskyy", title = "Efficient calculation of open quantum system dynamics and time-resolved spectroscopy with distributed memory {HEOM (DM--HEOM)}", journal = j-J-COMPUT-CHEM, volume = "39", number = "22", pages = "1779--1794", day = "15", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25354", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:43 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 June 2018", } @Article{Goodarzi:2018:ESP, author = "Moein Goodarzi and Fariba Nazari and Francesc Illas", title = "Electronic and structural properties of {Li$_n$ @Be$_2$ B$_8$} ( n = 1-14) and {Li$_n$ @Be$_2$ B$_{36}$} ( n = 1-21) nanoflakes shed light on possible anode materials for {Li}-based batteries", journal = j-J-COMPUT-CHEM, volume = "39", number = "22", pages = "1795--1805", day = "15", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25234", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:43 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 May 2018", } @Article{Keceli:2018:SSM, author = "Murat Ke{\c{c}}eli and Fabiano Corsetti and Carmen Campos and Jose E. Roman and Hong Zhang and {\'A}lvaro V{\'a}zquez-Mayagoitia and Peter Zapol and Albert F. Wagner", title = "{SIESTA--SIPs}: Massively parallel spectrum-slicing eigensolver for an ab initio molecular dynamics package", journal = j-J-COMPUT-CHEM, volume = "39", number = "22", pages = "1806--1814", day = "15", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25350", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:43 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 August 2018", } @Article{Clemente-Juan:2018:VPT, author = "Juan M. Clemente-Juan and Andrew Palii and Boris Tsukerblat and Eugenio Coronado", title = "{VIBPACK}: a package to treat multidimensional electron-vibrational molecular problems with application to magnetic and optical properties", journal = j-J-COMPUT-CHEM, volume = "39", number = "22", pages = "1815--1827", day = "15", month = aug, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25355", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:43 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 August 2018", } @Article{Anonymous:2018:CIVbb, author = "Anonymous", title = "Cover Image, Volume 39, Issue 23", journal = j-J-COMPUT-CHEM, volume = "39", number = "23", pages = "C1", day = "5", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25642", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 September 2018", } @Article{Anonymous:2018:CIVbc, author = "Anonymous", title = "Cover Image, Volume 39, Issue 23", journal = j-J-COMPUT-CHEM, volume = "39", number = "23", pages = "C2", day = "5", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25643", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 September 2018", } @Article{Anonymous:2018:IIw, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "23", pages = "1829--1834", day = "5", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25012", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 September 2018", } @Article{Takayanagi:2018:IPD, author = "Toshiyuki Takayanagi and Taiki Nakatomi and Yoshiteru Yonetani", title = "On the ion-pair dissociation mechanisms in the small {NaCl$ \cdot $ (H$_2$O)$_6$} cluster: a perspective from reaction path search calculations", journal = j-J-COMPUT-CHEM, volume = "39", number = "23", pages = "1835--1842", day = "5", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25227", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 April 2018", } @Article{Kowsari:2018:SER, author = "Mohammad H. Kowsari and Leila Tohidifar", title = "Systematic evaluation and refinement of existing all-atom force fields for the simulation of liquid acetonitrile", journal = j-J-COMPUT-CHEM, volume = "39", number = "23", pages = "1843--1853", day = "5", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25337", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 May 2018", } @Article{Dyduch:2018:ECS, author = "Karol Dyduch and Monika Srebro-Hooper and Bun Yeoul Lee and Artur Michalak", title = "Exploring the conformational space of cobalt({III})-salen catalyst for {CO$_2$} \slash epoxide copolymerization: Effect of quaternary ammonium salts on preference of alternative isomers", journal = j-J-COMPUT-CHEM, volume = "39", number = "23", pages = "1854--1867", day = "5", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25358", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 June 2018", } @Article{Petkovic:2018:WHM, author = "Milena Petkovi{\'c} and Dura Nakarada and Mihajlo Etinski", title = "When hydroquinone meets methoxy radical: Hydrogen abstraction reaction from the viewpoint of interacting quantum atoms", journal = j-J-COMPUT-CHEM, volume = "39", number = "23", pages = "1868--1877", day = "5", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25359", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 May 2018", } @Article{Singh:2018:IGS, author = "Raman K. Singh and Takeshi Iwasa and Tetsuya Taketsugu", title = "Insights into geometries, stabilities, electronic structures, reactivity descriptors, and magnetic properties of bimetallic {Ni$_m$ Cu$_{n - m}$} ($ m = 1, 2$; $ n = 3$--$ 13$) clusters: Comparison with pure copper clusters", journal = j-J-COMPUT-CHEM, volume = "39", number = "23", pages = "1878--1889", day = "5", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25361", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 May 2018", } @Article{Stuart:2018:DII, author = "Duncan W. Stuart and Nicholas J. Mosey", title = "Direct inversion of the iterative subspace with contracted planewave basis functions", journal = j-J-COMPUT-CHEM, volume = "39", number = "23", pages = "1890--1901", day = "5", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25362", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 September 2018", } @Article{Varadwaj:2018:HMD, author = "Pradeep R. Varadwaj and Arpita Varadwaj and Helder M. Marques and Koichi Yamashita", title = "Halogen in materials design: Chloroammonium lead triiodide perovskite {(ClNH$_3$PbI$_3$)} a dynamical bandgap semiconductor in {$3$D} for photovoltaics", journal = j-J-COMPUT-CHEM, volume = "39", number = "23", pages = "1902--1912", day = "5", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25366", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 September 2018", } @Article{Mitsuta:2018:ASM, author = "Yuki Mitsuta and Shusuke Yamanaka and Takashi Kawakami and Mitsutaka Okumura", title = "Automated {Search} of {Minimum Free-Energy Path} by {Umbrella Integration}", journal = j-J-COMPUT-CHEM, volume = "39", number = "23", pages = "1913--1921", day = "5", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25367", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 September 2018", } @Article{Rodriguez:2018:TCA, author = "Aurelio Rodr{\'\i}guez and Roberto Rodr{\'\i}guez-Fern{\'a}ndez and Saulo A. V{\'a}zquez and George L. Barnes and James J. P. Stewart and Emilio Mart{\'\i}nez-N{\'u}{\~n}ez", title = "{\tt tsscds2018}: a code for automated discovery of chemical reaction mechanisms and solving the kinetics", journal = j-J-COMPUT-CHEM, volume = "39", number = "23", pages = "1922--1930", day = "5", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25370", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 September 2018", } @Article{Turcani:2018:SPT, author = "Lukas Turcani and Enrico Berardo and Kim E. Jelfs", title = "{\tt stk}: a {Python} toolkit for supramolecular assembly", journal = j-J-COMPUT-CHEM, volume = "39", number = "23", pages = "1931--1942", day = "5", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25377", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; https://www.math.utah.edu/pub/tex/bib/python.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 September 2018", } @Article{Anonymous:2018:CIVbd, author = "Anonymous", title = "Cover Image, Volume 39, Issue 24", journal = j-J-COMPUT-CHEM, volume = "39", number = "24", pages = "C1", day = "15", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25716", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 October 2018", } @Article{Lizana:2018:TII, author = "Ignacio Lizana and Eduardo J. Delgado", title = "Theoretical insights on the inhibition mechanism of a class {A} serine hydrolase by avibactam", journal = j-J-COMPUT-CHEM, volume = "39", number = "24", pages = "1943--1948", day = "15", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25340", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 April 2018", } @Article{vonSzentpaly:2018:ESP, author = "L{\'a}szl{\'o} von Szentp{\'a}ly", title = "Eliminating symmetry problems in electronegativity equalization and correcting self-interaction errors in conceptual {DFT}", journal = j-J-COMPUT-CHEM, volume = "39", number = "24", pages = "1949--1969", day = "15", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25356", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 August 2018", } @Article{Ishikawa:2018:RMC, author = "Takeshi Ishikawa and Kota Sakakura and Yuji Mochizuki", title = "{RI}-{MP3} calculations of biomolecules based on the fragment molecular orbital method", journal = j-J-COMPUT-CHEM, volume = "39", number = "24", pages = "1970--1978", day = "15", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25368", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 September 2018", } @Article{Liu:2018:MHT, author = "Wenlan Liu and Sofia Canola and Andreas K{\"o}hn and Bernd Engels and Fabrizia Negri and Reinhold F. Fink", title = "A model {Hamiltonian} tuned toward high level ab initio calculations to describe the character of excitonic states in perylenebisimide aggregates", journal = j-J-COMPUT-CHEM, volume = "39", number = "24", pages = "1979--1989", day = "15", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25374", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 October 2018", } @Article{Nguyen:2018:HDF, author = "Thao P. Nguyen and Ji Hoon Shim", title = "Hybrid density functional study on the electronic structures and properties of {P3HT-PbS} and {P3HT-CdS} hybrid interface for photovoltaic applications", journal = j-J-COMPUT-CHEM, volume = "39", number = "24", pages = "1990--1999", day = "15", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25378", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 October 2018", } @Article{Thompson:2018:PPC, author = "Helen Nathalia Thompson and Claudia Elizabeth Thompson and Rafael Andrade Caceres and Laurent Emmanuel Dardenne and Paulo Augusto Netz and Hubert Stassen", title = "Prion protein conversion triggered by acidic condition: a molecular dynamics study through different force fields", journal = j-J-COMPUT-CHEM, volume = "39", number = "24", pages = "2000--2011", day = "15", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25380", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 September 2018", } @Article{Dauzhenka:2018:CFE, author = "Taras Dauzhenka and Petras J. Kundrotas and Ilya A. Vakser", title = "Computational {Feasibility} of an {Exhaustive Search} of {Side-Chain Conformations} in {Protein-Protein Docking}", journal = j-J-COMPUT-CHEM, volume = "39", number = "24", pages = "2012--2021", day = "15", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25381", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 September 2018", } @Article{Urquiza-Carvalho:2018:EAE, author = "Gabriel A. Urquiza-Carvalho and Gerd B. Rocha and Rafael L{\'o}pez", title = "Efficient algorithm for expanding theoretical electron densities in {Canterakis--Zernike} functions", journal = j-J-COMPUT-CHEM, volume = "39", number = "24", pages = "2022--2032", day = "15", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25376", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:44 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 October 2018", } @Article{Anonymous:2018:CIVbe, author = "Anonymous", title = "Cover Image, Volume 39, Issue 25", journal = j-J-COMPUT-CHEM, volume = "39", number = "25", pages = "C1", day = "30", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25023", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 October 2018", } @Article{Anonymous:2018:IIx, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "25", pages = "2033--2038", day = "30", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25020", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 October 2018", } @Article{Nakata:2018:ASD, author = "Hiroya Nakata and Dmitri G. Fedorov", title = "Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital method", journal = j-J-COMPUT-CHEM, volume = "39", number = "25", pages = "2039--2050", day = "30", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25360", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 October 2018", } @Article{Dix:2018:WDW, author = "James Dix and Leo Lue and Paola Carbone", title = "Why different water models predict different structures under {2D} confinement", journal = j-J-COMPUT-CHEM, volume = "39", number = "25", pages = "2051--2059", day = "30", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25369", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 September 2018", } @Article{Sugiura:2018:ROV, author = "Yutaro Sugiura and Kento Suzuki and Toshiyuki Takayanagi and Yukiumi Kita and Masanori Tachikawa", title = "Reduction of {OH} vibrational frequencies in amino acids by positron attachment", journal = j-J-COMPUT-CHEM, volume = "39", number = "25", pages = "2060--2066", day = "30", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25387", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 October 2018", } @Article{Inakollu:2018:SBC, author = "V. S. Sandeep Inakollu and Haibo Yu", title = "A systematic benchmarking of computational vibrational spectroscopy with {DFTB3}: Normal mode analysis and {Fast Fourier Transform} dipole autocorrelation function", journal = j-J-COMPUT-CHEM, volume = "39", number = "25", pages = "2067--2078", day = "30", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25390", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 October 2018", } @Article{Chen:2018:MES, author = "Wei Chen and Andrew L. Ferguson", title = "Molecular enhanced sampling with autoencoders: On-the-fly collective variable discovery and accelerated free energy landscape exploration", journal = j-J-COMPUT-CHEM, volume = "39", number = "25", pages = "2079--2102", day = "30", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25520", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 October 2018", } @Article{Tran:2018:SSE, author = "Van Tan Tran and Quoc Tri Tran", title = "Spin State Energetics of {VGe$_n^{- \slash 0}$} ($n$ = 5--7) Clusters and New Assignments of the Anion Photoelectron Spectra", journal = j-J-COMPUT-CHEM, volume = "39", number = "25", pages = "2103--2109", day = "30", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25527", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 September 2018", } @Article{Roe:2018:PCE, author = "Daniel R. Roe and Thomas E. {Cheatham III}", title = "Parallelization of {CPPTRAJ} enables large scale analysis of molecular dynamics trajectory data", journal = j-J-COMPUT-CHEM, volume = "39", number = "25", pages = "2110--2117", day = "30", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25382", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 October 2018", } @Article{Sega:2018:PPP, author = "Marcello Sega and Gy{\"o}rgy Hantal and Bal{\'a}zs F{\'a}bi{\'a}n and P{\'a}l Jedlovszky", title = "{Pytim}: a {Python} package for the interfacial analysis of molecular simulations", journal = j-J-COMPUT-CHEM, volume = "39", number = "25", pages = "2118--2125", day = "30", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25384", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; https://www.math.utah.edu/pub/tex/bib/python.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 October 2018", } @Article{Nava:2018:IDM, author = "M. Nava", title = "Implementing dimer metadynamics using gromacs", journal = j-J-COMPUT-CHEM, volume = "39", number = "25", pages = "2126--2132", day = "30", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25386", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 October 2018", } @Article{Speldrich:2018:CUS, author = "Manfred Speldrich and Jan van Leusen and Paul K{\"o}gerler", title = "{CONDON 3.0}: An Updated Software Package for Magnetochemical Analysis --- All the Way to Polynuclear Actinide Complexes", journal = j-J-COMPUT-CHEM, volume = "39", number = "25", pages = "2133--2145", day = "30", month = sep, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25389", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 September 2018", } @Article{Anonymous:2018:CIVbf, author = "Anonymous", title = "Cover Image, Volume 39, Issue 26", journal = j-J-COMPUT-CHEM, volume = "39", number = "26", pages = "C1", day = "5", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25024", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 October 2018", } @Article{Anonymous:2018:IIy, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "26", pages = "2147--2151", day = "5", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25027", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 October 2018", } @Article{Li:2018:SBS, author = "M. W. Li and P. M. Zimmerman", title = "Stepwise basis set selection", journal = j-J-COMPUT-CHEM, volume = "39", number = "26", pages = "2153--2162", day = "5", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25363", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 September 2018", } @Article{Evarestov:2018:IRA, author = "Robert A. Evarestov and Andrei V. Bandura", title = "Infrared and {Raman} active vibrational modes in {MoS$_2$}-based nanotubes: Symmetry analysis and first-principles calculations", journal = j-J-COMPUT-CHEM, volume = "39", number = "26", pages = "2163--2172", day = "5", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25530", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 October 2018", } @Article{Morrison:2018:DBH, author = "Adrian F. Morrison and Evgeny Epifanovsky and John M. Herbert", title = "Double-buffered, heterogeneous {CPU} + {GPU} integral digestion algorithm for single-excitation calculations involving a large number of excited states", journal = j-J-COMPUT-CHEM, volume = "39", number = "26", pages = "2173--2182", day = "5", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25531", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 October 2018", } @Article{Jablonski:2018:BPB, author = "Miroslaw Jablo{\'n}ski", title = "Bond paths between distant atoms do not necessarily indicate dominant interactions", journal = j-J-COMPUT-CHEM, volume = "39", number = "26", pages = "2183--2195", day = "5", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25532", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 October 2018", } @Article{Kuenzer:2018:PVC, author = "Ulrich Kuenzer and Martin Klotz and Thomas S. Hofer", title = "Probing vibrational coupling via a grid-based quantum approach --- an efficient strategy for accurate calculations of localized normal modes in solid-state systems", journal = j-J-COMPUT-CHEM, volume = "39", number = "26", pages = "2196--2209", day = "5", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25533", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 October 2018", } @Article{Heffernan:2018:SSB, author = "Rhys Heffernan and Kuldip Paliwal and James Lyons and Jaswinder Singh and Yuedong Yang and Yaoqi Zhou", title = "Single-sequence-based prediction of protein secondary structures and solvent accessibility by deep whole-sequence learning", journal = j-J-COMPUT-CHEM, volume = "39", number = "26", pages = "2210--2216", day = "5", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25534", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 October 2018", } @Article{Smith:2018:MSS, author = "Marisa E. Smith and N. J. B. Green and S. M. Pimblott", title = "Methods for the {Simulation} of the {Slowing} of {Low-Energy Electrons} in {Water}", journal = j-J-COMPUT-CHEM, volume = "39", number = "26", pages = "2217--2225", day = "5", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25536", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 September 2018", } @Article{Maurer:2018:CFE, author = "Manuela Maurer and Niels Hansen and Chris Oostenbrink", title = "Comparison of free-energy methods using a tripeptide-water model system", journal = j-J-COMPUT-CHEM, volume = "39", number = "26", pages = "2226--2242", day = "5", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25537", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "02 October 2018", } @Article{Cammi:2018:ACP, author = "Roberto Cammi and Bo Chen and Martin Rahm", title = "Analytical calculation of pressure for confined atomic and molecular systems using the {eXtreme-Pressure Polarizable Continuum Model}", journal = j-J-COMPUT-CHEM, volume = "39", number = "26", pages = "2243--2250", day = "5", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25544", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 September 2018", } @Article{Stoliaroff:2018:PEU, author = "Adrien Stoliaroff and St{\'e}phane Jobic and Camille Latouche", title = "{PyDEF 2.0}: An Easy to Use Post-treatment Software for Publishable Charts Featuring a Graphical User Interface", journal = j-J-COMPUT-CHEM, volume = "39", number = "26", pages = "2251--2261", day = "5", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25543", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:45 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; https://www.math.utah.edu/pub/tex/bib/python.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 October 2018", } @Article{Anonymous:2018:CIVbg, author = "Anonymous", title = "Cover Image, Volume 39, Issue 27", journal = j-J-COMPUT-CHEM, volume = "39", number = "27", pages = "C1", day = "15", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25031", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:46 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 October 2018", } @Article{Anonymous:2018:IIz, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "27", pages = "2263--2267", day = "15", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25028", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:46 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 October 2018", } @Article{Wu:2018:RLG, author = "Xue Wu and Si Zhou and Xiaoming Huang and Maodu Chen and R. Bruce King and Jijun Zhao", title = "Revisit of large-gap {Si$_{16}$} clusters encapsulating group-{IV} metal atoms {(Ti, Zr, Hf)}", journal = j-J-COMPUT-CHEM, volume = "39", number = "27", pages = "2268--2272", day = "15", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25545", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:46 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 September 2018", } @Article{Myburgh:2018:CEC, author = "Dirkie Myburgh and Stuart von Berg and Jan Dillen", title = "A comparison of energetic criteria to probe the stabilizing interaction resulting from a bond path between congested atoms", journal = j-J-COMPUT-CHEM, volume = "39", number = "27", pages = "2273--2282", day = "15", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25547", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:46 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 August 2018", } @Article{deLange:2018:FBC, author = "Jurgens H. de Lange and Dani{\"e}l M. E. van Niekerk and Ignacy Cukrowski", title = "{FALDI-based} criterion for and the origin of an electron density bridge with an associated (3,-1) critical point on {Bader}'s molecular graph", journal = j-J-COMPUT-CHEM, volume = "39", number = "27", pages = "2283--2299", day = "15", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25548", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:46 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 October 2018", } @Article{Silanteva:2018:RDE, author = "Irina Silanteva and Andrei V. Komolkin", title = "Representation of {DNA} environment: Spiral staircase distribution function", journal = j-J-COMPUT-CHEM, volume = "39", number = "27", pages = "2300--2306", day = "15", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25549", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:46 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 October 2018", } @Article{Chen:2018:RDH, author = "Xian Chen and Jian Song and Zhe-Ning Chen and Tan Jin and Fengqin Long and Hua Xie and Yisong Zheng and Wei Zhuang and Lu Zhang", title = "Rational designing of $8$-hydroxyquinolin-imidazolinone-based fluorescent protein mutants with dramatically red shifted emission: a computational study", journal = j-J-COMPUT-CHEM, volume = "39", number = "27", pages = "2307--2315", day = "15", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25552", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:46 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 October 2018", } @Article{Yuan:2018:MIW, author = "Haiyan Yuan and Lihan Zhu and Wenliang Li and Jingping Zhang", title = "Mechanistic insight on water and substrate catalyzed the synthesis of 3-(1 {H}-indol-$3$-yl)-$2$-(4-methoxybenzyl)isoindolin-$1$-one: Driving by noncovalent interactions", journal = j-J-COMPUT-CHEM, volume = "39", number = "27", pages = "2316--2323", day = "15", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25563", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:46 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 October 2018", } @Article{Qian:2018:MIB, author = "Min Qian and Bowen Qin and Haiyan Yuan and Wenliang Li and Jingping Zhang", title = "Mechanistic insights into {N}-Bromosuccinimide-promoted synthesis of imidazo[1,2-a]pyridine in water: Reactivity mediated by substrates and solvent", journal = j-J-COMPUT-CHEM, volume = "39", number = "27", pages = "2324--2332", day = "15", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25564", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:46 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 September 2018", } @Article{Hayami:2018:RLS, author = "Masao Hayami and Junji Seino and Yuya Nakajima and Masahiko Nakano and Yasuhiro Ikabata and Takeshi Yoshikawa and Takuro Oyama and Kenta Hiraga and So Hirata and Hiromi Nakai", title = "{RAQET}: Large-scale two-component relativistic quantum chemistry program package", journal = j-J-COMPUT-CHEM, volume = "39", number = "27", pages = "2333--2344", day = "15", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25364", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:46 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 September 2018", } @Article{Anonymous:2018:CIVbh, author = "Anonymous", title = "Cover Image, Volume 39, Issue 28", journal = j-J-COMPUT-CHEM, volume = "39", number = "28", pages = "C1", day = "30", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25032", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:46 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 November 2018", } @Article{Anonymous:2018:IIba, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "28", pages = "2345--2349", day = "30", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25035", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:46 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 November 2018", } @Article{Xu:2018:LPS, author = "Lihua Xu and Anshuman Kumar and Bryan M. Wong", title = "Linear polarizabilities and second hyperpolarizabilities of streptocyanines: Results from broken-symmetry {DFT} and new {CCSD(T)} benchmarks", journal = j-J-COMPUT-CHEM, volume = "39", number = "28", pages = "2350--2359", day = "30", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25519", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:46 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 October 2018", } @Article{Sieradzan:2018:NPN, author = "Adam K. Sieradzan and Artur Gieldo{\'n} and Yanping Yin and Yi He and Harold A. Scheraga and Adam Liwo", title = "A new protein nucleic-acid coarse-grained force field based on the {UNRES} and {NARES-2P} force fields", journal = j-J-COMPUT-CHEM, volume = "39", number = "28", pages = "2360--2370", day = "30", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25571", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:46 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 October 2018", } @Article{Oliver:2018:IMC, author = "Antoni Oliver and Christopher A. Hunter and Rafel Prohens and Josep Lluis Rossell{\'o}", title = "An improved methodology to compute surface site interaction points using high density molecular electrostatic potential surfaces", journal = j-J-COMPUT-CHEM, volume = "39", number = "28", pages = "2371--2377", day = "30", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25574", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:46 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 October 2018", } @Article{Vikramaditya:2018:INE, author = "Talapunur Vikramaditya and Jeng-Da Chai and Shiang-Tai Lin", title = "Impact of non-empirically tuning the range-separation parameter of long-range corrected hybrid functionals on ionization potentials, electron affinities, and fundamental gaps", journal = j-J-COMPUT-CHEM, volume = "39", number = "28", pages = "2378--2384", day = "30", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25575", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:46 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 September 2018", } @Article{Li:2018:MSF, author = "Jingbai Li and Divya Tadakamalla and Andrey Yu. Rogachev", title = "Modulating stability of functionalized fullerene cations {[R-C$_60$]$^+$} with the nature of {R}-group", journal = j-J-COMPUT-CHEM, volume = "39", number = "28", pages = "2385--2396", day = "30", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25579", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:46 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 October 2018", } @Article{Hu:2018:WLS, author = "Dan Hu and Xiaoqing Guan and Yukun Wang", title = "Weighted least square analysis method for free energy calculations", journal = j-J-COMPUT-CHEM, volume = "39", number = "28", pages = "2397--2404", day = "30", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25580", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:46 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 October 2018", } @Article{Takahashi:2018:REA, author = "Keisuke Takahashi and Itsuki Miyazato", title = "Rapid estimation of activation energy in heterogeneous catalytic reactions via machine learning", journal = j-J-COMPUT-CHEM, volume = "39", number = "28", pages = "2405--2408", day = "30", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25567", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:46 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 October 2018", } @Article{Xu:2018:MIP, author = "Xianjin Xu and Chengfei Yan and Xiaoqin Zou", title = "{MDockPeP}: an ab-initio protein-peptide docking server", journal = j-J-COMPUT-CHEM, volume = "39", number = "28", pages = "2409--2413", day = "30", month = oct, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25555", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:46 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 October 2018", } @Article{Anonymous:2018:CIVbi, author = "Anonymous", title = "Cover Image, Volume 39, Issue 29", journal = j-J-COMPUT-CHEM, volume = "39", number = "29", pages = "C1", day = "5", month = nov, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25039", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:47 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 November 2018", } @Article{Anonymous:2018:IIbb, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "29", pages = "2415--2419", day = "5", month = nov, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25036", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:47 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 November 2018", } @Article{Zhou:2018:FNC, author = "Xiaowang W. Zhou and Michael E. Foster and Ryan B. Sills", title = "An {Fe-Ni-Cr} embedded atom method potential for austenitic and ferritic systems", journal = j-J-COMPUT-CHEM, volume = "39", number = "29", pages = "2420--2431", day = "5", month = nov, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25573", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:47 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 October 2018", } @Article{Liu:2018:PFF, author = "Jian-Biao Liu and Xin Chen and Jun-Bo Lu and Hong-Qiang Cui and Jun Li", title = "Polarizable force field parameterization and theoretical simulations of {ThCl$_4$} {-LiCl} molten salts", journal = j-J-COMPUT-CHEM, volume = "39", number = "29", pages = "2432--2438", day = "5", month = nov, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25558", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:47 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 October 2018", } @Article{Schulz:2018:SHA, author = "Christine E. Schulz and Achintya Kumar Dutta and R{\'o}bert Izs{\'a}k and Dimitrios A. Pantazis", title = "Systematic {High-Accuracy Prediction} of {Electron Affinities} for {Biological Quinones}", journal = j-J-COMPUT-CHEM, volume = "39", number = "29", pages = "2439--2451", day = "5", month = nov, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25570", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:47 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 October 2018", } @Article{Mitchell:2018:DFT, author = "Izaac Mitchell and B{\'a}lint Aradi and Alister J. Page", title = "Density functional tight binding-based free energy simulations in the {DFTB+} program", journal = j-J-COMPUT-CHEM, volume = "39", number = "29", pages = "2452--2458", day = "5", month = nov, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25583", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:47 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 September 2018", } @Article{Tupikina:2018:OES, author = "Elena Yu. Tupikina and Alexandra A. Efimova and Gleb S. Denisov and Peter M. Tolstoy", title = "Outer electronic shell visualization by {NMR} chemical shift {Laplacian} of a helium probe", journal = j-J-COMPUT-CHEM, volume = "39", number = "29", pages = "2459--2462", day = "5", month = nov, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25585", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:47 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 November 2018", } @Article{Schwalbe:2018:FLO, author = "Sebastian Schwalbe and Torsten Hahn and Simon Liebing and Kai Trepte and Jens Kortus", title = "{Fermi--L{\"o}wdin} orbital self-interaction corrected density functional theory: Ionization potentials and enthalpies of formation", journal = j-J-COMPUT-CHEM, volume = "39", number = "29", pages = "2463--2471", day = "5", month = nov, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25586", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:47 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 October 2018", } @Article{Barletta:2018:DFA, author = "German P. Barletta and Marcia Anahi Hasenahuer and Maria Silvina Fornasari and Gustavo Parisi and Sebastian Fernandez-Alberti", title = "Dynamics fingerprints of active conformers of epidermal growth factor receptor kinase", journal = j-J-COMPUT-CHEM, volume = "39", number = "29", pages = "2472--2480", day = "5", month = nov, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25590", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:47 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 October 2018", } @Article{Elias:2018:MIS, author = "Thiago Castilho Elias and Humberto C{\'e}sar Brand{\~a}o de Oliveira and Nelson Jos{\'e} Freitas da Silveira", title = "{MB-Isoster}: a software for bioisosterism simulation", journal = j-J-COMPUT-CHEM, volume = "39", number = "29", pages = "2481--2487", day = "5", month = nov, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25581", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:47 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 October 2018", } @Article{Anonymous:2018:CIVbj, author = "Anonymous", title = "Cover Image, Volume 39, Issue 30", journal = j-J-COMPUT-CHEM, volume = "39", number = "30", pages = "C1", day = "15", month = nov, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25043", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:47 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 November 2018", } @Article{Anonymous:2018:IIbc, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "30", pages = "2489--2493", day = "15", month = nov, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25040", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:47 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 November 2018", } @Article{Hallen:2018:OOS, author = "Mark A. Hallen and Jeffrey W. Martin and Adegoke Ojewole and Jonathan D. Jou and Anna U. Lowegard and Marcel S. Frenkel and Pablo Gainza and Hunter M. Nisonoff and Aditya Mukund and Siyu Wang and Graham T. Holt and David Zhou and Elizabeth Dowd and Bruce R. Donald", title = "{OSPREY 3.0}: Open-source protein redesign for you, with powerful new features", journal = j-J-COMPUT-CHEM, volume = "39", number = "30", pages = "2494--2507", day = "15", month = nov, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25522", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:47 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/gnu.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 October 2018", } @Article{Coutinho:2018:KOH, author = "Nayara D. Coutinho and Flavio O. Sanches-Neto and Valter H. Carvalho-Silva and Heibbe C. B. de Oliveira and Luiz A. Ribeiro and Vincenzo Aquilanti", title = "Kinetics of the {OH + HCl $ \to $ H$_2$O + Cl} reaction: Rate determining roles of stereodynamics and roaming and of quantum tunneling", journal = j-J-COMPUT-CHEM, volume = "39", number = "30", pages = "2508--2516", day = "15", month = nov, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25597", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:47 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 October 2018", } @Article{Utecht:2018:DIL, author = "Manuel Utecht and Tina Gaebel and Tillmann Klamroth", title = "Desorption induced by low energy charge carriers on {Si(111)}-$ 7 \times 7 $: First principles molecular dynamics for benzene derivates", journal = j-J-COMPUT-CHEM, volume = "39", number = "30", pages = "2517--2525", day = "15", month = nov, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25607", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:47 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 October 2018", } @Article{Raychev:2018:CAS, author = "Deyan Raychev and Gotthard Seifert and Jens-Uwe Sommer and Olga Guskova", title = "A comparative analysis of symmetric diketopyrrolopyrrole-cored small conjugated molecules with aromatic flanks: From geometry to charge transport", journal = j-J-COMPUT-CHEM, volume = "39", number = "30", pages = "2526--2538", day = "15", month = nov, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25609", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:47 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 October 2018", } @Article{Na:2018:TIN, author = "Sehee Na and Thomas Steinbrecher and Thorsten Koslowski", title = "Thermodynamic integration network approach to ion transport through protein channels: Perspectives and limits", journal = j-J-COMPUT-CHEM, volume = "39", number = "30", pages = "2539--2550", day = "15", month = nov, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25615", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:47 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 October 2018", } @Article{Eberhardt:2018:USA, author = "J{\'e}r{\^o}me Eberhardt and Roland H. Stote and Annick Dejaegere", title = "{Unrolr}: Structural analysis of protein conformations using stochastic proximity embedding", journal = j-J-COMPUT-CHEM, volume = "39", number = "30", pages = "2551--2557", day = "15", month = nov, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25599", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:47 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 November 2018", } @Article{Anonymous:2018:CIVbk, author = "Anonymous", title = "Cover Image, Volume 39, Issue 31", journal = j-J-COMPUT-CHEM, volume = "39", number = "31", pages = "C1", day = "5", month = dec, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25044", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:48 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 November 2018", } @Article{Anonymous:2018:IIbd, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "31", pages = "2559--2563", day = "5", month = dec, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25047", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:48 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 November 2018", } @Article{Beu:2018:CFF, author = "Titus Adrian Beu and Andrada-Elena Ailenei and Alexandra Farcas", title = "{CHARMM} force field for protonated polyethyleneimine", journal = j-J-COMPUT-CHEM, volume = "39", number = "31", pages = "2564--2575", day = "5", month = dec, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25637", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:48 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 October 2018", } @Article{Yagi:2018:SMP, author = "Tomoaki Yagi and Hirofumi Sato", title = "A simple model of planar membrane: an integral equation investigation", journal = j-J-COMPUT-CHEM, volume = "39", number = "31", pages = "2576--2581", day = "5", month = dec, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25638", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:48 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 November 2018", } @Article{Khan:2018:HPT, author = "Jahanzeb Khan and Yunpeng Liu and Tianqi Zhao and Hua Geng and Wei Xu and Zhigang Shuai", title = "High performance thermoelectric materials based on metal organic coordination polymers through first-principles band engineering", journal = j-J-COMPUT-CHEM, volume = "39", number = "31", pages = "2582--2588", day = "5", month = dec, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25639", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:48 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 November 2018", } @Article{Pagola:2018:IRE, author = "Gabriel I. Pagola and Martin A. B. Larsen and Marta Ferraro and Stephan P. A. Sauer", title = "The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of {H$_2$ O$_2$}, {H$_2$ S$_2$}, {H$_2$ Se$_2$}, and {H$_2$ Te$_2$}", journal = j-J-COMPUT-CHEM, volume = "39", number = "31", pages = "2589--2600", day = "5", month = dec, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25648", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:48 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 November 2018", } @Article{Feng:2018:TST, author = "Songyan Feng and Keke Wen and Yubing Si and Xugeng Guo and Jinglai Zhang", title = "Theoretical studies on thermally activated delayed fluorescence mechanism of a series of organic light-emitting diodes emitters comprising 2,7-diphenylamino-9,9-dimethylacridine as electron donor", journal = j-J-COMPUT-CHEM, volume = "39", number = "31", pages = "2601--2606", day = "5", month = dec, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25708", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:48 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 October 2018", } @Article{Salvadori:2018:DCB, author = "Andrea Salvadori and Marco Fus{\`e} and Giordano Mancini and Sergio Rampino and Vincenzo Barone", title = "Diving into chemical bonding: an immersive analysis of the electron charge rearrangement through virtual reality", journal = j-J-COMPUT-CHEM, volume = "39", number = "31", pages = "2607--2617", day = "5", month = dec, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25523", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:48 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "02 October 2018", } @Article{Anonymous:2018:CIVbl, author = "Anonymous", title = "Cover Image, Volume 39, Issue 32", journal = j-J-COMPUT-CHEM, volume = "39", number = "32", pages = "C1", day = "15", month = dec, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25048", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:48 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "04 December 2018", } @Article{Anonymous:2018:IIbe, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "39", number = "32", pages = "2619--2623", day = "15", month = dec, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25051", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:48 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "04 December 2018", } @Article{Lemkul:2018:PFF, author = "Justin A. Lemkul and Alexander D. {MacKerell Jr.}", title = "Polarizable force field for {RNA} based on the classical {Drude} oscillator", journal = j-J-COMPUT-CHEM, volume = "39", number = "32", pages = "2624--2646", day = "15", month = dec, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25709", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:48 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "04 December 2018", } @Article{Schnack-Petersen:2018:RDH, author = "Anna Kristina Schnack-Petersen and Pi A. B. Haase and Rasmus Faber and Patricio F. Provasi and Stephan P. A. Sauer", title = "{RPA(D)} and {HRPA(D)}: Two new models for calculations of {NMR} indirect nuclear spin-spin coupling constants", journal = j-J-COMPUT-CHEM, volume = "39", number = "32", pages = "2647--2666", day = "15", month = dec, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25712", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:48 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "04 December 2018", } @Article{Dandu:2018:PDF, author = "Naveen K. Dandu and Olajumoke Adeyiga and Dipak Panthi and Shaina A. Bird and Samuel O. Odoh", title = "Performance of density functional theory for describing hetero-metallic active-site motifs for methane-to-methanol conversion in metal-exchanged zeolites", journal = j-J-COMPUT-CHEM, volume = "39", number = "32", pages = "2667--2678", day = "15", month = dec, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25714", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:48 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 October 2018", } @Article{Araki:2018:IAP, author = "Mitsugu Araki and Hiroaki Iwata and Biao Ma and Atsuto Fujita and Kei Terayama and Yukari Sagae and Fumie Ono and Koji Tsuda and Narutoshi Kamiya and Yasushi Okuno", title = "Improving the {Accuracy} of {Protein-Ligand Binding Mode Prediction Using} a {Molecular Dynamics-Based Pocket Generation Approach}", journal = j-J-COMPUT-CHEM, volume = "39", number = "32", pages = "2679--2689", day = "15", month = dec, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25715", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:48 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "04 December 2018", } @Article{Narsaria:2018:RDN, author = "Ayush K. Narsaria and Jordi Poater and C{\'e}lia Fonseca Guerra and Andreas W. Ehlers and Koop Lammertsma and F. Matthias Bickelhaupt", title = "Rational design of near-infrared absorbing organic dyes: Controlling the {HOMO--LUMO} gap using quantitative molecular orbital theory", journal = j-J-COMPUT-CHEM, volume = "39", number = "32", pages = "2690--2696", day = "15", month = dec, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25731", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:48 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "04 December 2018", } @Article{Bohme:2018:RDM, author = "Michael B{\"o}hme and Winfried Plass", title = "{rhOver}: Determination of magnetic anisotropy and related properties for {dysprosium(III)} single-ion magnets by semiempirical approaches utilizing {Hartree--Fock} wave functions", journal = j-J-COMPUT-CHEM, volume = "39", number = "32", pages = "2697--2712", day = "15", month = dec, year = "2018", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25565", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:48 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 October 2018", } @Article{Anonymous:2019:CIVa, author = "Anonymous", title = "Cover Image, Volume 40, Issue 1", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "C1", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25391", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 December 2018", } @Article{Anonymous:2019:IIa, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "1--10", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25392", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 December 2018", } @Article{Morokuma:2019:F, author = "Keiji Morokuma", title = "Foreword", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "11--13", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25765", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 December 2018", } @Article{Ohno:2019:ECA, author = "Koichi Ohno and Hiroko Satoh and Takeaki Iwamoto and Hiroaki Tokoyama and Hideo Yamakado", title = "Exploration of {Carbon Allotropes} with {Four}-membered {Ring Structures} on {Quantum Chemical Potential Energy Surfaces}", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "14--28", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25556", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 October 2018", } @Article{Chan:2019:RTR, author = "Bun Chan and Yukio Kawashima and Kimihiko Hirao", title = "The {reHISS Three-Range Exchange Functional} with an {Optimal Variation} of {Hartree--Fock} and {Its Use} in the {reHISSB-D Density Functional Theory Method}", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "29--38", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25383", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 September 2018", } @Article{Dupuis:2019:MOA, author = "Michel Dupuis and Meghana Nallapu", title = "Maximal orbital analysis of molecular wavefunctions", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "39--50", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25385", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 September 2018", } @Article{Jayasinghe-Arachchige:2019:HCD, author = "Vindi M. Jayasinghe-Arachchige and Qiaoyu Hu and Gaurav Sharma and Thomas J. Paul and Marcus Lundberg and David Quinonero and Tatjana N. Parac-Vogt and Rajeev Prabhakar", title = "Hydrolysis of chemically distinct sites of human serum albumin by polyoxometalate: a hybrid {{QM\slash} MM (ONIOM)} study", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "51--61", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25528", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 September 2018", } @Article{Dahy:2019:IHU, author = "AbdelRahman A. Dahy and Nobuaki Koga", title = "Imine hydrosilylation using an iron complex catalyst: a computational study", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "62--71", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25529", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 October 2018", } @Article{Fumanal:2019:ESR, author = "Maria Fumanal and Yu Harabuchi and Etienne Gindensperger and Satoshi Maeda and Chantal Daniel", title = "Excited-State Reactivity of {[Mn(im)(CO)$_3$ (phen)]$^+$}: a Structural Exploration", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "72--81", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25535", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 September 2018", } @Article{Chan:2019:OIE, author = "Bun Chan and Leo Radom", title = "An {ONIOM} investigation of the effect of conformation on bond dissociation energies in peptides", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "82--88", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25538", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 November 2018", } @Article{Nakano:2019:QME, author = "Masayoshi Nakano and Takanori Nagami and Takayoshi Tonami and Kenji Okada and Soichi Ito and Ryohei Kishi and Yasutaka Kitagawa and Takashi Kubo", title = "Quantum Master Equation Approach to Singlet Fission Dynamics in Pentacene Linear Aggregate Models: Size Dependences of Excitonic Coupling Effects", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "89--104", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25539", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 September 2018", } @Article{Song:2019:ALR, author = "Jong-Won Song and Kimihiko Hirao", title = "Accelerated long-range corrected exchange functional using a two-{Gaussian} operator combined with one-parameter progressive correlation functional {[LC-BOP(2Gau)]}", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "105--112", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25542", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 November 2018", } @Article{Kawashima:2019:TIR, author = "Kyohei Kawashima and Takehiro Sato and Masamichi Ogasawara and Ken Kamikawa and Seiji Mori", title = "Theoretical investigations of {Rh}-catalyzed asymmetric 1,4-addition to enones using planar-chiral phosphine-olefin ligands", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "113--118", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25550", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 August 2018", } @Article{Hrovat:2019:CNP, author = "David A. Hrovat and Xue-Bin Wang and Weston Thatcher Borden", title = "Calculations on 1,8-naphthoquinone predict that the ground state of this diradical is a singlet", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "119--126", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25551", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 October 2018", } @Article{Shiraogawa:2019:PPF, author = "Takafumi Shiraogawa and Gaelle Candel and Ryoichi Fukuda and Ilaria Ciofini and Carlo Adamo and Akimitsu Okamoto and Masahiro Ehara", title = "Photophysical properties of fluorescent imaging biological probes of nucleic acids: {SAC-CI} and {TD-DFT} study", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "127--134", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25553", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 August 2018", } @Article{Patel:2019:SNA, author = "Lara A. Patel and James T. Kindt", title = "Simulations of {NaCl} Aggregation from Solution: Solvent Determines Topography of Free Energy Landscape", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "135--147", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25554", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 October 2018", } @Article{Matsuzaki:2019:ENF, author = "Rei Matsuzaki and Kazuo Takatsuka", title = "Electronic and nuclear flux analysis on nonadiabatic electron transfer reaction: a view from single-configuration adiabatic {Born--Huang} representation", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "148--163", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25557", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 December 2018", } @Article{Higuchi:2019:MUA, author = "Chisa Higuchi and Hiromasa Tanaka and Kazunari Yoshizawa", title = "Molecular understanding of the adhesive interactions between silica surface and epoxy resin: Effects of interfacial water", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "164--171", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25559", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 October 2018", } @Article{Kawashima:2019:PIM, author = "Yukio Kawashima and Keisuke Sawada and Takahito Nakajima and Masanori Tachikawa", title = "A path integral molecular dynamics study on intermolecular hydrogen bond of acetic acid-arsenic acid anion and acetic acid-phosphoric acid anion clusters", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "172--180", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25562", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 October 2018", } @Article{Takagi:2019:EPN, author = "Nozomi Takagi and Masayuki Nakagaki and Kazuya Ishimura and Ryoichi Fukuda and Masahiro Ehara and Shigeyoshi Sakaki", title = "Electronic processes in {NO} dimerization on {Ag} and {Cu} clusters: {DFT} and {MRMP2} studies", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "181--190", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25568", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 October 2018", } @Article{Gordeev:2019:SNC, author = "Evgeniy G. Gordeev and Valentine P. Ananikov", title = "Switching the nature of catalytic centers in {{Pd\slash} NHC} systems by solvent effect driven non-classical {R-NHC Coupling}", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "191--199", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25572", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 October 2018", } @Article{Shi:2019:CSF, author = "Xuetao Shi and H. Bernhard Schlegel", title = "Controlling the strong field fragmentation of {ClCHO$^+$} using two laser pulses --- an ab initio molecular dynamics simulation", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "200--205", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25576", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 October 2018", } @Article{Tsuneda:2019:TIG, author = "Takao Tsuneda", title = "Theoretical investigations on geometrical and electronic structures of silver clusters", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "206--211", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25577", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See comment \cite{Nhat:2019:CTI}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 October 2018", } @Article{Kaledin:2019:BAL, author = "Alexey L. Kaledin and Craig L. Hill and Tianquan Lian and Djamaladdin G. Musaev", title = "A bulk adjusted linear combination of atomic orbitals {(BA-LCAO)} approach for nanoparticles", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "212--221", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25373", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 October 2018", } @Article{Ato:2019:TSC, author = "Yoshinori Ato and Akihide Hayashi and Hiroaki Koga and Kohei Tada and Takashi Kawakami and Shusuke Yamanaka and Mitsutaka Okumura", title = "Theoretical study of correlations between the coordination structures and catalytic activities in polymer-stabilized au nanocluster catalysts", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "222--228", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25375", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 November 2018", } @Article{Dreux:2019:ESE, author = "Katelyn M. Dreux and Gregory S. Tschumper", title = "Examination of the structures, energetics, and vibrational frequencies of small sulfur-containing prototypical dimers, {(H$_2$ S)$_2$} and {H$_2$ {O\slash} H$_2$ S}", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "229--236", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25578", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 October 2018", } @Article{Shinagawa:2019:TSC, author = "Chikashi Shinagawa and Yusuke Morikawa and Shin-ichi Nishimura and Hiroshi Ushiyama and Atsuo Yamada and Koichi Yamashita", title = "A Theoretical study on the charge and discharge states of {Na}-ion battery cathode material, {Na$_1 + x$FePO$_4$F}", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "237--246", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25582", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 October 2018", } @Article{Jerabek:2019:DES, author = "Paul Jerabek and Peter Schwerdtfeger and Gernot Frenking", title = "Dative and electron-sharing bonding in transition metal compounds", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "247--264", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25584", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 October 2018", } @Article{Tsuchimochi:2019:ESS, author = "Takashi Tsuchimochi and Seiichiro L. Ten-no", title = "Extending spin-symmetry projected coupled-cluster to large model spaces using an iterative null-space projection technique", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "265--278", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25587", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 December 2018", } @Article{Iioka:2019:KSL, author = "Tatsuya Iioka and Satoshi Takahashi and Yuichiro Yoshida and Yoshihiro Matsumura and Shuichi Hiraoka and Hirofumi Sato", title = "A kinetics study of ligand substitution reaction on dinuclear platinum complexes: Stochastic versus deterministic approach", journal = j-J-COMPUT-CHEM, volume = "40", number = "1", pages = "279--285", day = "5", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25588", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:49 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 October 2018", } @Article{Anonymous:2019:CIVb, author = "Anonymous", title = "Cover Image, Volume 40, Issue 2", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "C1", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25455", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 December 2018", } @Article{Anonymous:2019:IIb, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "288--296", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25458", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 December 2018", } @Article{Mironov:2019:SSM, author = "Vladimir Mironov and Yuri Alexeev and Vikram Khipple Mulligan and Dmitri G. Fedorov", title = "A systematic study of minima in alanine dipeptide", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "297--309", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25589", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 October 2018", } @Article{DeSilva:2019:ASE, author = "Nuwan {De Silva} and Matthew A. Adreance and Mark S. Gordon", title = "Application of a semi-empirical dispersion correction for modeling water clusters", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "310--315", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25596", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 October 2018", } @Article{Tachibana:2019:NAQ, author = "Akitomo Tachibana", title = "New aspects of quantum electrodynamics on electronic structure and dynamics", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "316--327", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25600", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 October 2018", } @Article{Nandi:2019:DMC, author = "Apurba Nandi and Chen Qu and Joel M. Bowman", title = "Diffusion {Monte Carlo Calculations} of {Zero-Point Energies} of {Methanol} and {Deuterated Methanol}", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "328--332", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25601", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 October 2018", } @Article{Kawakami:2019:DCC, author = "Takashi Kawakami and Koichi Miyagawa and Sandeep Sharma and Toru Saito and Mitsuo Shoji and Satoru Yamada and Shusuke Yamanaka and Mitsutaka Okumura and Takahito Nakajima and Kizashi Yamaguchi", title = "{UNO DMRG CAS CI} calculations of binuclear manganese complex {Mn(IV)$_2$O$_2$ (NHCHCO$_2$)$_4$}: Scope and applicability of {Heisenberg} model", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "333--341", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25602", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 October 2018", } @Article{Bernales:2019:RCH, author = "Varinia Bernales and Robert D. Froese", title = "Rhodium catalyzed hydroformylation of olefins", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "342--348", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25605", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 October 2018", } @Article{Shimamura:2019:IMD, author = "Kohei Shimamura and Fuyuki Shimojo and Aiichiro Nakano and Shigenori Tanaka", title = "Ab initio molecular dynamics study of prebiotic production processes of organic compounds at meteorite impacts on ocean", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "349--359", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25606", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 October 2018", } @Article{Miyahara:2019:PSN, author = "Tomoo Miyahara and Hiroshi Nakatsuji", title = "Photoelectron spectrum of {NO$_2^-$}: {SAC-CI} gradient study of vibrational--rotational structures", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "360--374", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25608", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 October 2018", } @Article{Kimura:2019:CSE, author = "Ryuto Kimura and Yuh Hijikata and Clothilde A. Eveleens and Alister J. Page and Stephan Irle", title = "Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "375--380", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25610", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 December 2018", } @Article{Pedregal:2019:GAE, author = "Jaime Rodr{\'\i}guez-Guerra Pedregal and Ignacio Funes-Ardoiz and Giuseppe Sciortino and Jos{\'e}-Emilio S{\'a}nchez-Aparicio and Gregori Ujaque and Agust{\'\i} Lled{\'o}s and Jean-Didie Mar{\'e}chal and Feliu Maseras", title = "{GARLEEK}: Adding an extra flavor to {ONIOM}", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "381--386", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25612", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 November 2018", } @Article{Savchenkova:2019:MRC, author = "Anna S. Savchenkova and Alexander S. Semenikhin and Ivan V. Chechet and Sergey G. Matveev and Alexander A. Konnov and Alexander M. Mebel", title = "Mechanism and rate constants of the {CH$_2$} + {CH$_2$ CO} reactions in triplet and singlet states: a theoretical study", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "387--399", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25613", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 October 2018", } @Article{Vujovic:2019:EAD, author = "Milena Vujovi{\'c} and Mioy Huynh and Sebastian Steiner and Pablo Garcia-Fernandez and Marcus Elstner and Qiang Cui and Maja Gruden", title = "Exploring the applicability of density functional tight binding to transition metal ions. {Parameterization} for nickel with the spin-polarized {DFTB3} model", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "400--413", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25614", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 October 2018", } @Article{Nakatani:2019:CLA, author = "Naoki Nakatani and Masahiko Hada", title = "Can large active-space {CASSCF} calculation make sense to the reaction analysis of iron complex? {A} benchmark study of methane oxidation reaction by {FeO$^+$}", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "414--420", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25640", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 October 2018", } @Article{Matsumoto:2019:ACC, author = "Kentaro Matsumoto and Masayoshi Takayanagi and Yuichi Suzuki and Nobuaki Koga and Masataka Nagaoka", title = "Atomistic chemical computation of olefin polymerization reaction catalyzed by (pyridylamido)hafnium({IV}) complex: Application of {Red Moon} simulation", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "421--429", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25707", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 October 2018", } @Article{Kaledin:2019:EST, author = "Leonid A. Kaledin and Alexey L. Kaledin and Michael C. Heaven", title = "The electronic structure of thorium monoxide: Ligand field assignment of states in the range {0--5 eV}", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "430--446", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25710", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 December 2018", } @Article{Wang:2019:MGC, author = "Ya-Ting Wang and Xiang-Yang Liu and Wei-Hai Fang", title = "Mechanism of the {O$_2$ ($^1 \Delta_g$)} generation from the {Cl$_2$ \slash H$_2$O$_2$} basic aqueous solution explored by the combined ab initio calculation and nonadiabatic dynamics simulation", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "447--455", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25713", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 October 2018", } @Article{Kamiya:2019:ISH, author = "Muneaki Kamiya and Tetsuya Taketsugu", title = "Ab initio surface hopping excited-state molecular dynamics approach on the basis of spin-orbit coupled states: an application to the {A}-band photodissociation of {CH$_3$I}", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "456--463", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25727", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 November 2018", } @Article{Khanh:2019:ICB, author = "Pham N. Khanh and Cam-Tu D. Phan and Dai Q. Ho and Quan Van Vo and Vu T. Ngan and Minh Tho Nguyen and Nguyen T. Trung", title = "Insights into the cooperativity between multiple interactions of dimethyl sulfoxide with carbon dioxide and water", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "464--474", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25732", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 December 2018", } @Article{Sakae:2019:ESM, author = "Yoshitake Sakae and John E. Straub and Yuko Okamoto", title = "Enhanced sampling method in molecular simulations using genetic algorithm for biomolecular systems", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "475--481", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25735", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 November 2018", } @Article{Kashimura:2019:PES, author = "Tatsuhiko Kashimura and Tomoya Ikezaki and Yusuke Ohta and Satoshi Yabushita", title = "Potential energy surfaces and nonadiabatic transitions in the asymptotic regions of {ICN} photodissociation to study the interference effects in the {F$_1$} and {F$_2$} spin-rotation levels of the {CN} products", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "482--499", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25736", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 December 2018", } @Article{Hatanaka:2019:TSL, author = "Miho Hatanaka and Tomonari Wakabayashi", title = "Theoretical study of lanthanide-based in vivo luminescent probes for detecting hydrogen peroxide", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "500--506", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25737", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 November 2018", } @Article{Harada:2019:CSO, author = "Iori Harada and Akira Nakayama and Jun-ya Hasegawa", title = "Constraint structure optimization to a specific minimum using ionization energy", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "507--514", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25738", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 November 2018", } @Article{Hanscam:2019:SSA, author = "Rebecca Hanscam and Eric M. Shepard and Joan B. Broderick and Val{\'e}rie Copi{\'e} and Robert K. Szilagyi", title = "Secondary structure analysis of peptides with relevance to iron-sulfur cluster nesting", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "515--526", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25741", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 December 2018", } @Article{Vreven:2019:CIF, author = "Thom Vreven and Stephen C. Miller", title = "Computational investigation into the fluorescence of luciferin analogues", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "527--531", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25745", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 December 2018", } @Article{Yu:2019:FSC, author = "Tao Yu and Florence Fabunmi and Jingsong Huang and Bobby G. Sumpter and Jacek Jakowski", title = "A fast scheme to calculate electronic couplings between {P3HT} polymer units using diabatic orbitals for charge transfer dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "532--542", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25749", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 December 2018", } @Article{Quanz:2019:TEU, author = "Henrik Quanz and Peter R. Schreiner", title = "{TUNNEX}: an easy-to-use {Wentzel--Kramers--Brillouin (WKB)} implementation to compute tunneling half-lives", journal = j-J-COMPUT-CHEM, volume = "40", number = "2", pages = "543--547", day = "15", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25711", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 October 2018", } @Article{Anonymous:2019:CIVc, author = "Anonymous", title = "Cover Image, Volume 40, Issue 3", journal = j-J-COMPUT-CHEM, volume = "40", number = "3", pages = "C1", day = "30", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25395", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 December 2018", } @Article{Anonymous:2019:IIc, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "3", pages = "549--553", day = "30", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25398", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 December 2018", } @Article{Hogan:2019:HBM, author = "Simon W. L. Hogan and Tanja van Mourik", title = "Halogen bonding in mono- and dihydrated halobenzene", journal = j-J-COMPUT-CHEM, volume = "40", number = "3", pages = "554--561", day = "30", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25733", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 December 2018", } @Article{Gutsev:2019:HDM, author = "G. L. Gutsev and K. V. Bozhenko and L. G. Gutsev and A. N. Utenyshev and S. M. Aldoshin", title = "Hydrogenation of $3$ d-metal oxide clusters: Effects on the structure and magnetic properties", journal = j-J-COMPUT-CHEM, volume = "40", number = "3", pages = "562--571", day = "30", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25739", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 December 2018", } @Article{Vuori:2019:BGA, author = "Hannu T. Vuori and J. Mikko Rautiainen and Erkki T. Kolehmainen and Heikki M. Tuononen", title = "{Benson} group additivity values of phosphines and phosphine oxides: Fast and accurate computational thermochemistry of organophosphorus species", journal = j-J-COMPUT-CHEM, volume = "40", number = "3", pages = "572--580", day = "30", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25740", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 December 2018", } @Article{Nakamura:2019:PHA, author = "Taiji Nakamura and Takako Kudo", title = "The planarity of heteroatom analogues of benzene: Energy component analysis and the planarization of hexasilabenzene", journal = j-J-COMPUT-CHEM, volume = "40", number = "3", pages = "581--590", day = "30", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25743", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 December 2018", } @Article{Ungerer:2019:DFT, author = "Maria Johanna Ungerer and Cornelia Gertina Catharina Elizabeth van Sittert and Derik Johannes van der Westhuizen and Henning Manfred Krieg", title = "Density functional theory study with and without {COSMO} of {H$_2$ SO$_4$} reactions in an aqueous environment for metal extraction", journal = j-J-COMPUT-CHEM, volume = "40", number = "3", pages = "591--606", day = "30", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25744", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 December 2018", } @Article{Mahajan:2019:MCG, author = "Subhamoy Mahajan and Tian Tang", title = "{Martini} coarse-grained model for polyethylenimine", journal = j-J-COMPUT-CHEM, volume = "40", number = "3", pages = "607--618", day = "30", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25747", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", note = "See erratum \cite{Mahajan:2020:EMC}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 November 2018", } @Article{Laloo:2019:EFA, author = "Jalal Z. A. Laloo and Nandini Savoo and Nassirah Laloo and Lydia Rhyman and Ponnadurai Ramasami", title = "{ExcelAutomat 1.3}: Fragment analysis based on the distortion\slash interaction-activation strain model", journal = j-J-COMPUT-CHEM, volume = "40", number = "3", pages = "619--624", day = "30", month = jan, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25546", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:50 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 August 2018", } @Article{Anonymous:2019:CIVd, author = "Anonymous", title = "Cover Image, Volume 40, Issue 4", journal = j-J-COMPUT-CHEM, volume = "40", number = "4", pages = "C1", day = "5", month = feb, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25459", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:51 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 December 2018", } @Article{Anonymous:2019:IId, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "4", pages = "625--629", day = "5", month = feb, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25462", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:51 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 December 2018", } @Article{Kroeger:2019:CFM, author = "Asja A. Kroeger and Amir Karton", title = "A computational foray into the mechanism and catalysis of the adduct formation reaction of guanine with crotonaldehyde", journal = j-J-COMPUT-CHEM, volume = "40", number = "4", pages = "630--637", day = "5", month = feb, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25595", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:51 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 October 2018", } @Article{Wu:2019:BDA, author = "Xin Wu and Pavlo O. Dral and Axel Koslowski and Walter Thiel", title = "Big data analysis of ab {Initio} molecular integrals in the neglect of diatomic differential overlap approximation", journal = j-J-COMPUT-CHEM, volume = "40", number = "4", pages = "638--649", day = "5", month = feb, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25748", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:51 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 December 2018", } @Article{Maschietto:2019:UDB, author = "Federica Maschietto and Juan Sanz Garc{\'\i}a and Marco Campetella and Ilaria Ciofini", title = "Using density based indexes to characterize excited states evolution", journal = j-J-COMPUT-CHEM, volume = "40", number = "4", pages = "650--656", day = "5", month = feb, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25750", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:51 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 December 2018", } @Article{Cui:2019:BSP, author = "Cheng-Xing Cui and Dongdong Xu and Bo-Wen Ding and Ling-Bo Qu and Yu-Ping Zhang and Yu Lan", title = "Benchmark study of popular density functionals for calculating binding energies of three-center two-electron bonds", journal = j-J-COMPUT-CHEM, volume = "40", number = "4", pages = "657--670", day = "5", month = feb, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25752", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:51 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 December 2018", } @Article{Durlak:2019:IHB, author = "Piotr Durlak and Zdzislaw Latajka", title = "Investigations of the hydrogen bond in the crystals of tropolone and thiotropolone via {Car--Parrinello} and path integral molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "40", number = "4", pages = "671--687", day = "5", month = feb, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25753", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:51 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 December 2018", } @Article{Arrar:2019:AEF, author = "Mehrnoosh Arrar and Fernando Mart{\'\i}n Boubeta and Maria Eugenia Szretter and Mariela Sued and Leonardo Boechi and Daniela Rodriguez", title = "On the accurate estimation of free energies using the {Jarzynski} equality", journal = j-J-COMPUT-CHEM, volume = "40", number = "4", pages = "688--696", day = "5", month = feb, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25754", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:51 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 December 2018", } @Article{Campeggio:2019:DCD, author = "Jonathan Campeggio and Antonino Polimeno and Mirco Zerbetto", title = "{DiTe2}: Calculating the diffusion tensor for flexible molecules", journal = j-J-COMPUT-CHEM, volume = "40", number = "4", pages = "697--705", day = "5", month = feb, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25742", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:51 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 December 2018", } @Article{Anonymous:2019:CIVe, author = "Anonymous", title = "Cover Image, Volume 40, Issue 5", journal = j-J-COMPUT-CHEM, volume = "40", number = "5", pages = "C1", day = "15", month = feb, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25400", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:51 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 December 2018", } @Article{Anonymous:2019:IIe, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "5", pages = "707--711", day = "15", month = feb, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25399", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:51 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 December 2018", } @Article{Muller:2019:IFT, author = "Patrick M{\"u}ller and Kristof Karhan and Matthias Krack and Uwe Gerstmann and Wolf Gero Schmidt and Matthias Bauer and Thomas D. K{\"u}hne", title = "Impact of finite-temperature and condensed-phase effects on theoretical {X}-ray absorption spectra of transition metal complexes", journal = j-J-COMPUT-CHEM, volume = "40", number = "5", pages = "712--716", day = "15", month = feb, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25641", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:51 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 October 2018", } @Article{Lamine:2019:CCZ, author = "Walid Lamine and Salima Boughdiri and Lorraine Christ and Christophe Morell and Henry Chermette", title = "Coordination chemistry of {Zn$^{2+}$} with {Sal(ph)en} ligands: Tetrahedral coordination or penta-coordination? {A} {DFT} analysis", journal = j-J-COMPUT-CHEM, volume = "40", number = "5", pages = "717--725", day = "15", month = feb, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25755", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:51 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 December 2018", } @Article{Bhagat:2019:ELP, author = "Shweta Bhagat and Minhajul Arfeen and Gourav Das and Neha Patel and Prasad V. Bharatam", title = "Electronic and ligating properties of carbocyclic carbenes: a theoretical investigation", journal = j-J-COMPUT-CHEM, volume = "40", number = "5", pages = "726--733", day = "15", month = feb, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25756", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:51 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 December 2018", } @Article{Shakhno:2019:EIP, author = "Dzmitry V. Shakhno and Aleh V. Shakhno and Eugene Paulechka", title = "Efficient implementation of periodic boundary conditions in {Monte Carlo} simulation", journal = j-J-COMPUT-CHEM, volume = "40", number = "5", pages = "734--739", day = "15", month = feb, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25757", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:51 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 December 2018", } @Article{Sethurajan:2019:BUQ, author = "Athinthra Sethurajan and Sergey Krachkovskiy and Gillian Goward and Bartosz Protas", title = "{Bayesian} uncertainty quantification in inverse modeling of electrochemical systems", journal = j-J-COMPUT-CHEM, volume = "40", number = "5", pages = "740--752", day = "15", month = feb, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25759", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:51 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 December 2018", } @Article{Randic:2019:BRR, author = "Milan Randi{\'c}", title = "Benzenoid rings resonance energies and local aromaticity of benzenoid hydrocarbons", journal = j-J-COMPUT-CHEM, volume = "40", number = "5", pages = "753--762", day = "15", month = feb, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25760", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:51 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 December 2018", } @Article{Anonymous:2019:CIVf, author = "Anonymous", title = "Cover Image, Volume 40, Issue 6", journal = j-J-COMPUT-CHEM, volume = "40", number = "6", pages = "C1", day = "5", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25464", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:52 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "08 January 2019", } @Article{Anonymous:2019:IIf, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "6", pages = "763--767", day = "5", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25463", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:52 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "08 January 2019", } @Article{Mielczarek:2019:GPE, author = "Detlev Conrad Mielczarek and Chourouk Nait Saidi and Patrice Paricaud and Laurent Catoire", title = "Generalized {Prediction} of {Enthalpies} of {Formation Using DLPNO-CCSD(T) Ab Initio Calculations} for {Molecules Containing} the {Elements H}, {C}, {N}, {O}, {F}, {S}, {Cl}, {Br}", journal = j-J-COMPUT-CHEM, volume = "40", number = "6", pages = "768--793", day = "5", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25763", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:52 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "08 January 2019", } @Article{Robertson:2019:NSN, author = "Christopher Robertson and Jes{\'u}s Gonz{\'a}lez-V{\'a}zquez and Ines Corral and Sergio D{\'\i}az-Tendero and Cristina D{\'\i}az", title = "Nonadiabatic scattering of {NO} off {Au$_3$} clusters: a simple and robust diabatic state manifold generation method for multiconfigurational wavefunctions", journal = j-J-COMPUT-CHEM, volume = "40", number = "6", pages = "794--810", day = "5", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25764", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:52 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 December 2018", } @Article{Szeleszczuk:2019:HDN, author = "Lukasz Szeleszczuk and Dariusz M. Pisklak and Monika Zieli{\'n}ska-Pisklak", title = "How does the {NMR} thermometer work? {Application} of combined quantum molecular dynamics and {GIPAW} calculations into the study of lead nitrate", journal = j-J-COMPUT-CHEM, volume = "40", number = "6", pages = "811--819", day = "5", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25766", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:52 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 December 2018", } @Article{Trepte:2019:AAG, author = "Kai Trepte and Sebastian Schwalbe and Torsten Hahn and Jens Kortus and Der-You Kao and Yoh Yamamoto and Tunna Baruah and Rajendra R. Zope and Kushantha P. K. Withanage and Juan E. Peralta and Koblar A. Jackson", title = "Analytic atomic gradients in the {Fermi--L{\"o}wdin} orbital self-interaction correction", journal = j-J-COMPUT-CHEM, volume = "40", number = "6", pages = "820--825", day = "5", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25767", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:52 MDT 2019", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/f/fermi-enrico.bib; https://www.math.utah.edu/pub/bibnet/authors/l/lowdin-per-olov.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 December 2018", } @Article{He:2019:EIG, author = "Gaoqi He and Yiping Song and Wenhao Wei and Xia Wang and Xingjian Lu and Honglin Li", title = "{eSHAFTS}: Integrated and graphical drug design software based on {$3$D} molecular similarity", journal = j-J-COMPUT-CHEM, volume = "40", number = "6", pages = "826--838", day = "5", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25769", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:52 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "08 January 2019", } @Article{Morgante:2019:ACC, author = "Pierpaolo Morgante and Roberto Peverati", title = "{ACCDB}: a collection of chemistry databases for broad computational purposes", journal = j-J-COMPUT-CHEM, volume = "40", number = "6", pages = "839--848", day = "5", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25761", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:52 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 December 2018", } @Article{Anonymous:2019:CIVg, author = "Anonymous", title = "Cover Image, Volume 40, Issue 7", journal = j-J-COMPUT-CHEM, volume = "40", number = "7", pages = "C1", day = "15", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25403", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:52 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 January 2019", } @Article{Anonymous:2019:IIg, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "7", pages = "849--853", day = "15", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25406", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:52 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 January 2019", } @Article{Voigt:2019:SDC, author = "Bodo Alexander Voigt and Torben Steenbock and Carmen Herrmann", title = "Structural diradical character", journal = j-J-COMPUT-CHEM, volume = "40", number = "7", pages = "854--865", day = "15", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25768", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:52 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 December 2018", } @Article{McConnell:2019:IRC, author = "Sean R. McConnell and Johannes K{\"a}stner", title = "Instanton rate constant calculations using interpolated potential energy surfaces in nonredundant, rotationally and translationally invariant coordinates", journal = j-J-COMPUT-CHEM, volume = "40", number = "7", pages = "866--874", day = "15", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25770", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:52 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 January 2019", } @Article{Vyboishchikov:2019:IAC, author = "Sergei F. Vyboishchikov and Alexander A. Voityuk", title = "Iterative {Atomic Charge Partitioning} of {Valence Electron Density}", journal = j-J-COMPUT-CHEM, volume = "40", number = "7", pages = "875--884", day = "15", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25771", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:52 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "07 January 2019", } @Article{AlQuraishi:2019:PNE, author = "Mohammed AlQuraishi", title = "Parallelized Natural Extension Reference Frame: Parallelized Conversion from Internal to {Cartesian} Coordinates", journal = j-J-COMPUT-CHEM, volume = "40", number = "7", pages = "885--892", day = "15", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25772", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:52 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "07 January 2019", } @Article{Qi:2019:CGN, author = "Yifei Qi and Jumin Lee and Jeffery B. Klauda and Wonpil Im", title = "{CHARMM}-{GUI} {Nanodisc Builder} for modeling and simulation of various nanodisc systems", journal = j-J-COMPUT-CHEM, volume = "40", number = "7", pages = "893--899", day = "15", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25773", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:52 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 January 2019", } @Article{Gavane:2019:THT, author = "Vivek Gavane and Shruti Koulgi and Vinod Jani and Mallikarjunachari V. N. Uppuladinne and Uddhavesh Sonavane and Rajendra Joshi", title = "{TANGO}: a high through-put conformation generation and semiempirical method-based optimization tool for ligand molecules", journal = j-J-COMPUT-CHEM, volume = "40", number = "7", pages = "900--909", day = "15", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25706", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:52 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 October 2018", } @Article{Anonymous:2019:CIVh, author = "Anonymous", title = "Cover Image, Volume 40, Issue 8", journal = j-J-COMPUT-CHEM, volume = "40", number = "8", pages = "C1", day = "30", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25467", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 January 2019", } @Article{Anonymous:2019:IIh, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "8", pages = "911--915", day = "30", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25470", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 January 2019", } @Article{Maley:2019:IMS, author = "Steven M. Maley and Robert C. Mawhinney", title = "Isothiirane: a Molecular Structure Dilemma Resolved", journal = j-J-COMPUT-CHEM, volume = "40", number = "8", pages = "916--924", day = "30", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25758", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 December 2018", } @Article{Takenaka:2019:FPC, author = "Masato Takenaka and Yoshikazu Hashimoto and Takeshi Iwasa and Tetsuya Taketsugu and Gediminas Seniutinas and Armandas Balcytis and Saulius Juodkazis and Yoshiaki Nishijima", title = "First {Principles Calculations Toward Understanding SERS} of {2,2'-Bipyridyl Adsorbed} on {Au}, {Ag}, and {Au-Ag Nanoalloy}", journal = j-J-COMPUT-CHEM, volume = "40", number = "8", pages = "925--932", day = "30", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25603", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 October 2018", } @Article{Malpathak:2019:AIU, author = "Shreyas Malpathak and Xinyou Ma and William L. Hase", title = "Addressing an instability in unrestricted density functional theory direct dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "40", number = "8", pages = "933--936", day = "30", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25604", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 October 2018", } @Article{Tantardini:2019:WDH, author = "Christian Tantardini", title = "When does a hydrogen bond become a van der {Waals} interaction? a topological answer", journal = j-J-COMPUT-CHEM, volume = "40", number = "8", pages = "937--943", day = "30", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25774", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 January 2019", } @Article{Cesario:2019:RHB, author = "Diego Cesario and Mariagrazia Fortino and Tiziana Marino and Francesca Nunzi and Nino Russo and Emilia Sicilia", title = "The role of the halogen bond in iodothyronine deiodinase: Dependence on chalcogen substitution in naphthyl-based mimetics", journal = j-J-COMPUT-CHEM, volume = "40", number = "8", pages = "944--951", day = "30", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25775", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 January 2019", } @Article{Mananghaya:2019:SAG, author = "Michael R. Mananghaya and Gil N. Santos and Dennis Yu", title = "Solubility of aminotriethylene glycol functionalized single wall carbon nanotubes: a density functional based tight binding molecular dynamics study", journal = j-J-COMPUT-CHEM, volume = "40", number = "8", pages = "952--958", day = "30", month = mar, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25776", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 January 2019", } @Article{Anonymous:2019:CIVi, author = "Anonymous", title = "Cover Image, Volume 40, Issue 9", journal = j-J-COMPUT-CHEM, volume = "40", number = "9", pages = "C1", day = "5", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25407", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "06 February 2019", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Anonymous:2019:IIi, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "9", pages = "959--964", day = "5", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25410", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "06 February 2019", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Mo:2019:E, author = "Yirong Mo and Wei Wu and Zexing Cao", title = "Editorial", journal = j-J-COMPUT-CHEM, volume = "40", number = "9", pages = "965--965", day = "5", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25794", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "06 February 2019", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Yan:2019:FBP, author = "Miao Yan and Hai-Ru Li and Xiao-Yun Zhao and Xiao-Qin Lu and Yue-Wen Mu and Hai-Gang Lu and Si-Dian Li", title = "Fluxional {Bonds} in {Planar B$_{19}^-$}, {Tubular Ta@B$_{20}^-$}, and {Cage-Like B$_{39}^-$}", journal = j-J-COMPUT-CHEM, volume = "40", number = "9", pages = "966--970", day = "5", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25728", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 October 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Liang:2019:DFT, author = "Yan Ying Liang and Bo Li and Xuan Xu and Feng Long Gu and Chaoyuan Zhu", title = "A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design {$M$ [Cu(Ag)@(NH$_3$)$_n$] ($M$ = Be, Mg and Ca; $n$ = 1--3)}", journal = j-J-COMPUT-CHEM, volume = "40", number = "9", pages = "971--979", day = "5", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25371", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 November 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Fu:2019:CDZ, author = "Cen-Feng Fu and Ruiqi Zhang and Qiquan Luo and Xingxing Li and Jinlong Yang", title = "Construction of direct {Z-Scheme} photocatalysts for overall water splitting using two-dimensional {van der Waals} heterojunctions of metal dichalcogenides", journal = j-J-COMPUT-CHEM, volume = "40", number = "9", pages = "980--987", day = "5", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25540", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 November 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Song:2019:DRP, author = "Xiufang Song and Fengying Zhang and Yuxiang Bu", title = "Dynamic relaying properties of a $ \beta $-turn peptide in long-range electron transfer", journal = j-J-COMPUT-CHEM, volume = "40", number = "9", pages = "988--996", day = "5", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25541", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 November 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Zhu:2019:STE, author = "ZhiYe Zhu and Yi Zhao and WanZhen Liang", title = "{Singlet\slash} triplet exciton dissociation and charge recombination in donor-acceptor {ThQs-C$_{60}$ \slash {PDIxCN$_2$}} complexes", journal = j-J-COMPUT-CHEM, volume = "40", number = "9", pages = "997--1004", day = "5", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25560", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 December 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Xu:2019:TSP, author = "Yang Xu and Peng Bao and Kai Song and Qiang Shi", title = "Theoretical study of proton coupled electron transfer reaction in the light state of the {AppA BLUF} photoreceptor", journal = j-J-COMPUT-CHEM, volume = "40", number = "9", pages = "1005--1014", day = "5", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25561", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 October 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Wang:2019:ABE, author = "Changwei Wang and David Danovich and Sason Shaik and Wei Wu and Yirong Mo", title = "Attraction between electrophilic caps: a counterintuitive case of noncovalent interactions", journal = j-J-COMPUT-CHEM, volume = "40", number = "9", pages = "1015--1022", day = "5", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25566", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 October 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Huang:2019:ITD, author = "Chao Huang and Wenjian Liu", title = "{iVI-TD-DFT}: an iterative vector interaction method for exterior\slash interior roots of {TD-DFT}", journal = j-J-COMPUT-CHEM, volume = "40", number = "9", pages = "1023--1037", day = "5", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25569", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 October 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Wang:2019:MCA, author = "Yong-Heng Wang and An-An Wu and Kai Tan and Xin Lu", title = "Metal-catalyzed alkyne oxidation\slash {C--H} functionalization: Effects of oxidant, temperature, and metal catalyst on chemoselectivity", journal = j-J-COMPUT-CHEM, volume = "40", number = "9", pages = "1038--1044", day = "5", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25591", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 October 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Huang:2019:CHS, author = "Dading Huang and Yifei Qi and Jianing Song and John Z. H. Zhang", title = "Calculation of hot spots for protein-protein interaction in {p53\slash {PMI}-{MDM2\slash} MDMX} complexes", journal = j-J-COMPUT-CHEM, volume = "40", number = "9", pages = "1045--1056", day = "5", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25592", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 December 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Li:2019:CIE, author = "Yuanyuan Li and Yanzhen Gan and Zexing Cao", title = "Computational insight into excited states of the ring-opening radicals from the pyrolysis of furan biofuels", journal = j-J-COMPUT-CHEM, volume = "40", number = "9", pages = "1057--1065", day = "5", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25594", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 October 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Anonymous:2019:CIVj, author = "Anonymous", title = "Cover Image, Volume 40, Issue 10", journal = j-J-COMPUT-CHEM, volume = "40", number = "10", pages = "C1", day = "15", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25471", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 February 2019", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Anonymous:2019:IIj, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "10", pages = "1067--1072", day = "15", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25474", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 February 2019", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Kong:2019:IDM, author = "Chui-Peng Kong and Xin Gao and Ran Jia and Hong-Xing Zhang", title = "Investigating detailed mechanism of hydrogen molecules adsorbing on single-wall carbon nanotubes using fitted force field parameters containing carbon-carbon interactions", journal = j-J-COMPUT-CHEM, volume = "40", number = "10", pages = "1073--1083", day = "15", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25593", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 October 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Yang:2019:QDV, author = "Dongzheng Yang and Xixi Hu and Daiqian Xie", title = "Quantum dynamics of vibration-vibration energy transfer for vibrationally excited {HF} colliding with {H$_2$}", journal = j-J-COMPUT-CHEM, volume = "40", number = "10", pages = "1084--1090", day = "15", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25598", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 October 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Shang:2019:MPS, author = "Cheng Shang and Si-Da Huang and Zhi-Pan Liu", title = "Massively parallelization strategy for material simulation using high-dimensional neural network potential", journal = j-J-COMPUT-CHEM, volume = "40", number = "10", pages = "1091--1096", day = "15", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25636", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 November 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Wang:2019:EUV, author = "Yu-Chen Wang and Yi Zhao", title = "Effect of an underdamped vibration with both diagonal and off-diagonal exciton-phonon interactions on excitation energy transfer", journal = j-J-COMPUT-CHEM, volume = "40", number = "10", pages = "1097--1104", day = "15", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25611", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 December 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Chen:2019:TEG, author = "Xin Chen and Ya-Fan Zhao and Yang-Yang Zhang and Jun Li", title = "{TGMin}: an efficient global minimum searching program for free and surface-supported clusters", journal = j-J-COMPUT-CHEM, volume = "40", number = "10", pages = "1105--1112", day = "15", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25649", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 December 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Zhang:2019:AHF, author = "Igor Ying Zhang and Jianming Wu and Xin Xu", title = "Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the {XYG3} type of doubly hybrid functionals", journal = j-J-COMPUT-CHEM, volume = "40", number = "10", pages = "1113--1122", day = "15", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25726", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 October 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Zhang:2019:PVM, author = "Huaiyu Zhang and Chen Zhou and Yirong Mo and Wei Wu", title = "Performance of the {VBSCF} method for pericyclic and $ \pi $ bond shift reactions", journal = j-J-COMPUT-CHEM, volume = "40", number = "10", pages = "1123--1129", day = "15", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25729", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 December 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Ni:2019:FOI, author = "Zhigang Ni and Wei Li and Shuhua Li", title = "Fully optimized implementation of the cluster-in-molecule local correlation approach for electron correlation calculations of large systems", journal = j-J-COMPUT-CHEM, volume = "40", number = "10", pages = "1130--1140", day = "15", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25730", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 October 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Li:2019:RMN, author = "Hui Li and Di Wang and Xin Zhao and Li-Nan Lu and Cui Liu and Li-Dong Gong and Dong-Xia Zhao and Zhong-Zhi Yang", title = "Reaction mechanism of {NO} with hydrolysates of {NAMI-A}: an {MD} simulation by combining the {{QM\slash} MM(ABEEM)} with the {MD-FEP} method", journal = j-J-COMPUT-CHEM, volume = "40", number = "10", pages = "1141--1150", day = "15", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25734", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 October 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Xu:2019:IBG, author = "Xin Xu and Jun Chen and Shu Liu and Dong H. Zhang", title = "An ab initio-based global potential energy surface for the {SH$_3$} system and full-dimensional state-to-state quantum dynamics study for the {H$_2$ + HS $ \to $ H$_2$ S + H} reaction", journal = j-J-COMPUT-CHEM, volume = "40", number = "10", pages = "1151--1160", day = "15", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25746", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 December 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Yan:2019:SIV, author = "Yun-An Yan and Jian Liu and Jiushu Shao", title = "A semiclassical initial-value representation for quantum propagator and {Boltzmann} operator", journal = j-J-COMPUT-CHEM, volume = "40", number = "10", pages = "1161--1171", day = "15", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25751", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 December 2018", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Sheong:2019:RSN, author = "FuKit Sheong and Jing-Xuan Zhang and Zhenyang Lin", title = "Revitalizing Spin Natural Orbital Analysis: Electronic Structures of Mixed-Valence Compounds, Singlet Biradicals, and Antiferromagnetically Coupled Systems", journal = j-J-COMPUT-CHEM, volume = "40", number = "10", pages = "1172--1184", day = "15", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25762", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 January 2019", remark = "Special issue: Current Status of Computational Chemistry in China.", } @Article{Anonymous:2019:CIVk, author = "Anonymous", title = "Cover Image, Volume 40, Issue 11", journal = j-J-COMPUT-CHEM, volume = "40", number = "11", pages = "C1", day = "30", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25411", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 February 2019", } @Article{Anonymous:2019:IIk, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "11", pages = "1185--1189", day = "30", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25414", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 February 2019", } @Article{Mattsson:2019:DFT, author = "Stefan Mattsson and Beate Paulus", title = "Density Functional Theory Calculations of Structural, Electronic, and Magnetic Properties of the $3$ d Metal Trifluorides {$M$F$_3$ ($M$ = Ti--Ni)} in the Solid State", journal = j-J-COMPUT-CHEM, volume = "40", number = "11", pages = "1190--1197", day = "30", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25777", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 January 2019", } @Article{Lopes:2019:AAM, author = "Laura J. S. Lopes and Tony Leli{\`e}vre", title = "Analysis of the adaptive multilevel splitting method on the isomerization of alanine dipeptide", journal = j-J-COMPUT-CHEM, volume = "40", number = "11", pages = "1198--1208", day = "30", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25778", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 January 2019", } @Article{Real:2019:IDS, author = "Florent R{\'e}al and Val{\'e}rie Vallet and Michel Masella", title = "Improving the description of solvent pairwise interactions using local solute\slash solvent three-body functions. {The} case of halides and carboxylates in aqueous environment", journal = j-J-COMPUT-CHEM, volume = "40", number = "11", pages = "1209--1218", day = "30", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25779", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 January 2019", } @Article{Liu:2019:PHS, author = "Mengyu Liu and Yanli Zeng and Zheng Sun and Lingpeng Meng", title = "Predicting the halogen- n ( n = 3-6) synthons to form the ``windmill'' pattern bonding based on the halogen-bonded interactions", journal = j-J-COMPUT-CHEM, volume = "40", number = "11", pages = "1219--1226", day = "30", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25781", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 January 2019", } @Article{Yan:2019:FBQ, author = "Miao Yan and Hai-Ru Li and Xin-Xin Tian and Yue-Wen Mu and Hai-Gang Lu and Si-Dian Li", title = "Fluxional bonds in quasi-planar {B$^{2-}_{18}$} and half-sandwich {$M$B$^-_{18}$} {($M$ = K, Rb, and Cs)}", journal = j-J-COMPUT-CHEM, volume = "40", number = "11", pages = "1227--1232", day = "30", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25782", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 February 2019", } @Article{Romero-Molina:2019:PDS, author = "Sandra Romero-Molina and Yasser B. Ruiz-Blanco and Mirja Harms and Jan M{\"u}nch and Elsa Sanchez-Garcia", title = "{PPI-Detect}: a support vector machine model for sequence-based prediction of protein-protein interactions", journal = j-J-COMPUT-CHEM, volume = "40", number = "11", pages = "1233--1242", day = "30", month = apr, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25780", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 February 2019", } @Article{Anonymous:2019:CIVl, author = "Anonymous", title = "Cover Image, Volume 40, Issue 12", journal = j-J-COMPUT-CHEM, volume = "40", number = "12", pages = "C1", day = "5", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25475", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:55 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 March 2019", } @Article{Anonymous:2019:IIl, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "12", pages = "1243--1247", day = "5", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25478", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:55 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 March 2019", } @Article{Tran:2019:RPC, author = "Kelly N. Tran and Shuqiang Niu and Toshiko Ichiye", title = "Reduction potential calculations of the {Fe-S} clusters in {Thermus} thermophilus respiratory complex {I}", journal = j-J-COMPUT-CHEM, volume = "40", number = "12", pages = "1248--1256", day = "5", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25785", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:55 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 January 2019", } @Article{Wei:2019:ESO, author = "Haixin Wei and Ray Luo and Ruxi Qi", title = "An efficient second-order {Poisson--Boltzmann} method", journal = j-J-COMPUT-CHEM, volume = "40", number = "12", pages = "1257--1269", day = "5", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25783", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:55 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 February 2019", } @Article{Wang:2019:BBO, author = "Xiaohui Wang and Xingzhao Tu and Boming Deng and John Z. H. Zhang and Zhaoxi Sun", title = "{BAR-based} optimum adaptive steered {MD} for configurational sampling", journal = j-J-COMPUT-CHEM, volume = "40", number = "12", pages = "1270--1289", day = "5", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25784", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:55 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 February 2019", } @Article{Chakravorty:2019:GBA, author = "Arghya Chakravorty and Emilio Gallicchio and Emil Alexov", title = "A grid-based algorithm in conjunction with a {Gaussian}-based model of atoms for describing molecular geometry", journal = j-J-COMPUT-CHEM, volume = "40", number = "12", pages = "1290--1304", day = "5", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25786", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:55 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 January 2019", } @Article{Rosen:2019:IPM, author = "Andrew S. Rosen and Justin M. Notestein and Randall Q. Snurr", title = "Identifying promising metal-organic frameworks for heterogeneous catalysis via high-throughput periodic density functional theory", journal = j-J-COMPUT-CHEM, volume = "40", number = "12", pages = "1305--1318", day = "5", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25787", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:55 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "04 February 2019", } @Article{Lesiuk:2019:ESV, author = "Michal Lesiuk", title = "Efficient singular-value decomposition of the coupled-cluster triple excitation amplitudes", journal = j-J-COMPUT-CHEM, volume = "40", number = "12", pages = "1319--1332", day = "5", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25788", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:55 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 February 2019", } @Article{Anonymous:2019:CIVm, author = "Anonymous", title = "Cover Image, Volume 40, Issue 13", journal = j-J-COMPUT-CHEM, volume = "40", number = "13", pages = "C1", day = "15", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25415", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:55 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 March 2019", } @Article{Anonymous:2019:IIm, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "13", pages = "1333--1337", day = "15", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25418", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:55 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 March 2019", } @Article{Zhu:2019:ISO, author = "Changyan Zhu and Xingxing Zhang and Min Zhang and Yun Geng and Xingman Liu and Zhongmin Su", title = "Insight into spin-orbital interaction using {MCSCF} method: a special analysis of the {$^1 \Sigma_g^+$} electronic state in {C$_2$} and the linear polyacetylenic {C$_4$} and {C$_6$}", journal = j-J-COMPUT-CHEM, volume = "40", number = "13", pages = "1338--1343", day = "15", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25814", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:55 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "07 March 2019", } @Article{Ariyarathna:2019:EGSa, author = "Isuru R. Ariyarathna and Evangelos Miliordos", title = "Electronic and geometric structure analysis of neutral and anionic alkali metal complexes of the {C$X$} {series ($X$ = O, S, Se, Te, Po)}: the case of {$M$ (CX)$_n = 1 - 4$ ($M$ = Li, Na)} and their dimers", journal = j-J-COMPUT-CHEM, volume = "40", number = "13", pages = "1344--1351", day = "15", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25791", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:55 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 February 2019", } @Article{Yang:2019:ITD, author = "Zhifang Yang and Yanping Zheng and Wenliang Li and Jingping Zhang", title = "Investigation of two-dimensional {HF}-based {MXenes} as the anode materials for {Li\slash Na}-ion batteries: a {DFT} study", journal = j-J-COMPUT-CHEM, volume = "40", number = "13", pages = "1352--1359", day = "15", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25789", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:55 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 February 2019", } @Article{Nguyen:2019:HGM, author = "Hieu Thanh Nguyen and Tam Van-Thanh Mai and Lam Kim Huynh", title = "{$m$HDFS--HoF}: a generalized multilevel homodesmotic fragment-separation reaction based program for heat-of-formation calculation for acyclic hydrocarbons", journal = j-J-COMPUT-CHEM, volume = "40", number = "13", pages = "1360--1373", day = "15", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25790", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:55 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 February 2019", } @Article{Yang:2019:CPB, author = "Wenhong Yang and Zhifeng Ma and Jun Yi and Sadia Ahmed and Wen-Hua Sun", title = "Catalytic performance of bis(imino)pyridine {{Fe\slash} Co} complexes toward ethylene polymerization by {{2D-\slash} 3D-QSPR} modeling", journal = j-J-COMPUT-CHEM, volume = "40", number = "13", pages = "1374--1386", day = "15", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25792", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:55 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 January 2019", } @Article{Trung:2019:RSC, author = "Nguyen Tien Trung and Pham Ngoc Khanh and Alfredo J. Palace Carvalho and Minh Tho Nguyen", title = "Remarkable shifts of {C$_{sp2}$-H} and {O-H} stretching frequencies and stability of complexes of formic acid with formaldehydes and thioformaldehydes", journal = j-J-COMPUT-CHEM, volume = "40", number = "13", pages = "1387--1400", day = "15", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25793", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:55 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "04 February 2019", } @Article{Douglas-Gallardo:2019:ESB, author = "Oscar A. Douglas-Gallardo and David Adrian Saez and Stefan Vogt-Geisse and Esteban V{\"o}hringer-Martinez", title = "Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactions", journal = j-J-COMPUT-CHEM, volume = "40", number = "13", pages = "1401--1413", day = "15", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25795", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Mon Mar 25 09:39:55 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 February 2019", } @Article{Anonymous:2019:CIVn, author = "Anonymous", title = "Cover Image, Volume 40, Issue 14", journal = j-J-COMPUT-CHEM, volume = "40", number = "14", pages = "C1", day = "30", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25479", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:36 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "01 April 2019", } @Article{Anonymous:2019:IIn, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "14", pages = "1415--1419", day = "30", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25482", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:36 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "01 April 2019", } @Article{Garcia:2019:EST, author = "Juan Sanz Garc{\'\i}a and Martial Boggio-Pasqua and Ilaria Ciofini and Marco Campetella", title = "Excited state tracking during the relaxation of coordination compounds", journal = j-J-COMPUT-CHEM, volume = "40", number = "14", pages = "1420--1428", day = "30", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25800", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:36 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 February 2019", } @Article{Samsonov:2019:MLP, author = "Sergey A. Samsonov and Martin Zacharias and Isaure Chauvot de Beauchene", title = "Modeling large protein-glycosaminoglycan complexes using a fragment-based approach", journal = j-J-COMPUT-CHEM, volume = "40", number = "14", pages = "1429--1439", day = "30", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25797", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:36 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 February 2019", } @Article{Wang:2019:ULB, author = "Dongdong Wang and Jingwei Weng and Wenning Wang", title = "An unconventional ligand-binding mechanism of substrate-binding proteins: {MD} simulation and {Markov} state model analysis of {BtuF}", journal = j-J-COMPUT-CHEM, volume = "40", number = "14", pages = "1440--1448", day = "30", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25798", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:36 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 February 2019", } @Article{Belzunces:2019:IMF, author = "Bastien Belzunces and Sophie Hoyau and Fabienne Bessac", title = "Interaction of {Metamitron} and {Fenhexamid} with {Ca$^{2+}$}-Montmorillonite Clay Surfaces: a Density Functional Theory Molecular Dynamics Study", journal = j-J-COMPUT-CHEM, volume = "40", number = "14", pages = "1449--1462", day = "30", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25799", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:36 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 February 2019", } @Article{Kollmar:2019:PBS, author = "Christian Kollmar and Kantharuban Sivalingam and Benjamin Helmich-Paris and Celestino Angeli and Frank Neese", title = "A perturbation-based super-{CI} approach for the orbital optimization of a {CASSCF} wave function", journal = j-J-COMPUT-CHEM, volume = "40", number = "14", pages = "1463--1470", day = "30", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25801", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:36 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 February 2019", } @Article{Hohnerbach:2019:AAN, author = "Markus H{\"o}hnerbach and Paolo Bientinesi", title = "Accelerating {AIREBO}: Navigating the Journey from Legacy to High-Performance Code", journal = j-J-COMPUT-CHEM, volume = "40", number = "14", pages = "1471--1482", day = "30", month = may, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25796", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:36 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 February 2019", } @Article{Anonymous:2019:CIVo, author = "Anonymous", title = "Cover Image, Volume 40, Issue 15", journal = j-J-COMPUT-CHEM, volume = "40", number = "15", pages = "C1", day = "5", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25419", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "07 April 2019", } @Article{Anonymous:2019:IIo, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "15", pages = "1483--1487", day = "5", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25422", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "07 April 2019", } @Article{Bhattacharjee:2019:APJ, author = "Rameswar Bhattacharjee and Tirthick Majumder and Ayan Datta", title = "Analysis of pseudo {Jahn--Teller} distortion based on natural bond orbital theory: Case study for silicene", journal = j-J-COMPUT-CHEM, volume = "40", number = "15", pages = "1488--1495", day = "5", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25815", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 March 2019", } @Article{Coutsias:2019:RS, author = "Evangelos A. Coutsias and Michael J. Wester", title = "{RMSD} and Symmetry", journal = j-J-COMPUT-CHEM, volume = "40", number = "15", pages = "1496--1508", day = "5", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25802", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 March 2019", } @Article{Kyriakidou:2019:DQP, author = "Katerina Kyriakidou and Padeleimon Karafiloglou and Eric Glendening and Frank Weinhold", title = "To Be or Not to Be: Demystifying the 2nd-Quantized Picture of Complex Electronic Configuration Patterns in Chemistry with Natural Poly-Electron Population Analysis", journal = j-J-COMPUT-CHEM, volume = "40", number = "15", pages = "1509--1520", day = "5", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25803", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 February 2019", } @Article{Taju:2019:DDL, author = "Semmy Wellem Taju and Yu-Yen Ou", title = "{DeepIon}: Deep learning approach for classifying ion transporters and ion channels from membrane proteins", journal = j-J-COMPUT-CHEM, volume = "40", number = "15", pages = "1521--1529", day = "5", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25805", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "18 March 2019", } @Article{Harada:2019:TPS, author = "Ryuhei Harada and Ryunosuke Yoshino and Hiroaki Nishizawa and Yasuteru Shigeta", title = "Temperature-pressure shuffling outlier flooding method enhances the conformational sampling of proteins", journal = j-J-COMPUT-CHEM, volume = "40", number = "15", pages = "1530--1537", day = "5", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25806", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 February 2019", } @Article{Nishimura:2019:DCD, author = "Yoshifumi Nishimura and Hiromi Nakai", title = "{D cdftbmd}: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations", journal = j-J-COMPUT-CHEM, volume = "40", number = "15", pages = "1538--1549", day = "5", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25804", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 March 2019", } @Article{Anonymous:2019:CIVp, author = "Anonymous", title = "Cover Image, Volume 40, Issue 16", journal = j-J-COMPUT-CHEM, volume = "40", number = "16", pages = "C1", day = "15", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25483", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 April 2019", } @Article{Anonymous:2019:IIp, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "16", pages = "1551--1555", day = "15", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25486", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 April 2019", } @Article{Manogaran:2019:MBS, author = "Dhivya Manogaran", title = "Making and breaking of small water clusters: a combined quantum chemical and molecular dynamics approach", journal = j-J-COMPUT-CHEM, volume = "40", number = "16", pages = "1556--1569", day = "15", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25811", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 March 2019", } @Article{Park:2019:USC, author = "Soohyung Park and Kerney J. Glover and Wonpil Im", title = "{U}-shaped caveolin-1 conformations are tightly regulated by hydrogen bonds with lipids", journal = j-J-COMPUT-CHEM, volume = "40", number = "16", pages = "1570--1577", day = "15", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25807", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 March 2019", } @Article{Zhu:2019:TSP, author = "Qiuling Zhu and Xugeng Guo and Jinglai Zhang", title = "Theoretical study on photophysical properties of a series of functional pyrimidine-based organic light-emitting diodes emitters presenting thermally activated delayed fluorescence", journal = j-J-COMPUT-CHEM, volume = "40", number = "16", pages = "1578--1585", day = "15", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25808", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 February 2019", } @Article{Wu:2019:EMK, author = "Yanze Wu and Huai Sun and Liang Wu and Joshua D. Deetz", title = "Extracting the mechanisms and kinetic models of complex reactions from atomistic simulation data", journal = j-J-COMPUT-CHEM, volume = "40", number = "16", pages = "1586--1592", day = "15", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25809", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 February 2019", } @Article{Gouveia:2019:DAL, author = "Tiago Leyser da Costa Gouveia and Renan Borsoi Campos and Ronny Rocha Ribeiro and F{\'a}bio Souza Nunes", title = "{DFT} analysis of the linkage isomerism in penta(ammine)ruthenium({II\slash III}) complexes of benzotriazole: Natural bond orbital method approach and a comprehensive energy decomposition analysis", journal = j-J-COMPUT-CHEM, volume = "40", number = "16", pages = "1593--1598", day = "15", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25810", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 March 2019", } @Article{Wang:2019:AAC, author = "Qing Wang and Mingxing Fu and Xiaojun Li and Runfeng Huang and Rainer E. Glaser and Lili Zhao", title = "Aluminum alkoxy-catalyzed biomass conversion of glucose to $5$-hydroxymethylfurfural: Mechanistic study of the cooperative bifunctional catalysis", journal = j-J-COMPUT-CHEM, volume = "40", number = "16", pages = "1599--1608", day = "15", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25812", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "07 March 2019", } @Article{Anonymous:2019:CIVq, author = "Anonymous", title = "Cover Image, Volume 40, Issue 17", journal = j-J-COMPUT-CHEM, volume = "40", number = "17", pages = "C1", day = "30", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25423", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 May 2019", } @Article{Anonymous:2019:IIq, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "17", pages = "1609--1613", day = "30", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25426", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 May 2019", } @Article{BenAmor:2019:RSV, author = "Nadia {Ben Amor} and Marie-Catherine Heitz", title = "{RASPT2} study of the valence excited states of an iron-porphyrin-carbonyl model complex", journal = j-J-COMPUT-CHEM, volume = "40", number = "17", pages = "1614--1621", day = "30", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25819", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 March 2019", } @Article{Lee:2019:SCM, author = "Hui Sun Lee and Wonpil Im", title = "{Stalis}: a Computational Method for Template-Based Ab Initio Ligand Design", journal = j-J-COMPUT-CHEM, volume = "40", number = "17", pages = "1622--1632", day = "30", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25813", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "04 March 2019", } @Article{Rezac:2019:DHB, author = "Jan Rez{\'a}c", title = "Description of halogen bonding in semiempirical quantum-mechanical and self-consistent charge density-functional tight-binding methods", journal = j-J-COMPUT-CHEM, volume = "40", number = "17", pages = "1633--1642", day = "30", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25816", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 April 2019", } @Article{Su:2019:DNI, author = "He Su and Hui Wang and Hongyan Wang and Yunxiang Lu and Zhengdan Zhu", title = "Description of noncovalent interactions involving $ \pi $-system with high precision: an assessment of {RPA}, {MP2}, and {DFT-D} methods", journal = j-J-COMPUT-CHEM, volume = "40", number = "17", pages = "1643--1651", day = "30", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25817", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "02 April 2019", } @Article{Joshi:2019:DPP, author = "Dhananjay C. Joshi and Jung-Hsin Lin", title = "Delineating Protein--Protein Curvilinear Dissociation Pathways and Energetics with Na{\"\i}ve Multiple-Walker Umbrella Sampling Simulations", journal = j-J-COMPUT-CHEM, volume = "40", number = "17", pages = "1652--1663", day = "30", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25821", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 April 2019", } @Article{Fletcher:2019:VMP, author = "Graham D. Fletcher and Colleen Bertoni and Murat Ke{\c{c}}eli and Michael D'Mello", title = "{Valence}: A Massively Parallel Implementation of the Variational Subspace Valence Bond Method", journal = j-J-COMPUT-CHEM, volume = "40", number = "17", pages = "1664--1673", day = "30", month = jun, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25818", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:37 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 March 2019", } @Article{Anonymous:2019:CIVr, author = "Anonymous", title = "Cover Image, Volume 40, Issue 18", journal = j-J-COMPUT-CHEM, volume = "40", number = "18", pages = "C1", day = "5", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25487", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2019", } @Article{Anonymous:2019:IIr, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "18", pages = "1675--1679", day = "5", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25490", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2019", } @Article{Cooper:2019:BIA, author = "Christopher D. Cooper", title = "A Boundary-Integral Approach for the {Poisson--Boltzmann} Equation with Polarizable Force Fields", journal = j-J-COMPUT-CHEM, volume = "40", number = "18", pages = "1680--1692", day = "5", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25820", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 March 2019", } @Article{Sun:2019:ABC, author = "Xin Sun and Xin Li and Jiong Yang and Jinyang Xi and Ryky Nelson and Christina Ertural and Richard Dronskowski and Weishu Liu and Gerald J. Snyder and David J. Singh and Wenqing Zhang", title = "Achieving band convergence by tuning the bonding ionicity in $n$-type {Mg$_3$Sb$_2$}", journal = j-J-COMPUT-CHEM, volume = "40", number = "18", pages = "1693--1700", day = "5", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25822", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 March 2019", } @Article{Zhang:2019:FTD, author = "Huan Zhang and Lili Qiu and Dan Hu", title = "Finite-Temperature Dimer Method for Finding Saddle Points on Free Energy Surfaces", journal = j-J-COMPUT-CHEM, volume = "40", number = "18", pages = "1701--1706", day = "5", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25824", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 March 2019", } @Article{Hattab:2019:SBE, author = "Awatef Hattab and Zoubeida Dhaouadi and Alhadji Malloum and Jean Jules Fifen and Souad Lahmar and Nino Russo and Emilia Sicilia", title = "Structures, binding energies, temperature effects, infrared spectroscopy of {[Mg(NH$_3$)$_{n = 1 - - 10}$]$^+$} clusters from {DFT} and {MP2} investigations", journal = j-J-COMPUT-CHEM, volume = "40", number = "18", pages = "1707--1717", day = "5", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25825", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 March 2019", } @Article{Cvitkovic:2019:PCG, author = "John P. Cvitkovic and Connor D. Pauplis and George A. Kaminski", title = "{PKA17} --- a Coarse-Grain Grid-Based Methodology and Web-Based Software for Predicting Protein {$ p K_a $} Shifts", journal = j-J-COMPUT-CHEM, volume = "40", number = "18", pages = "1718--1726", day = "5", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25826", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 March 2019", } @Article{Baltoumas:2019:GNO, author = "Fotis A. Baltoumas and Stavros J. Hamodrakas and Vassiliki A. Iconomidou", title = "The gram-negative outer membrane modeler: Automated building of lipopolysaccharide-rich bacterial outer membranes in four force fields", journal = j-J-COMPUT-CHEM, volume = "40", number = "18", pages = "1727--1734", day = "5", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25823", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 March 2019", } @Article{Anonymous:2019:CIVs, author = "Anonymous", title = "Cover Image, Volume 40, Issue 19", journal = j-J-COMPUT-CHEM, volume = "40", number = "19", pages = "C1", day = "15", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25427", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 June 2019", } @Article{Anonymous:2019:IIs, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "19", pages = "1735--1735", day = "15", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25430", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 June 2019", } @Article{Ariyarathna:2019:EGSb, author = "Isuru R. Ariyarathna and Evangelos Miliordos", title = "Electronic and geometric structure analysis of neutral and anionic metal nitric chalcogens: the case of {MNX} series {(M = Li, Na, Be and X=O, S, Se, Te)}", journal = j-J-COMPUT-CHEM, volume = "40", number = "19", pages = "1740--1751", day = "15", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25829", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 March 2019", } @Article{Mahler:2019:TMP, author = "Andrew Mahler and Kassidy Panno and Benjamin G. Janesko and Salvador Moncho and Edward N. Brothers", title = "Tunable model promoters in {DFT} simulations of catalysts", journal = j-J-COMPUT-CHEM, volume = "40", number = "19", pages = "1752--1757", day = "15", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25827", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 March 2019", } @Article{Manak:2019:VBD, author = "Martin Manak", title = "{Voronoi}-based detection of pockets in proteins defined by large and small probes", journal = j-J-COMPUT-CHEM, volume = "40", number = "19", pages = "1758--1771", day = "15", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25828", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "01 April 2019", } @Article{Zhang:2019:GCH, author = "Ming-Xia Zhang and Hong-Liang Xu", title = "A greener catalyst for hydroboration of imines-external electric field modify the reaction mechanism", journal = j-J-COMPUT-CHEM, volume = "40", number = "19", pages = "1772--1779", day = "15", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25830", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 April 2019", } @Article{Ma:2019:SEO, author = "Zhifeng Ma and Kasumi Ukaji and Naoki Nakatani and Hiroshi Fujii and Masahiko Hada", title = "Substitution effects on olefin epoxidation catalyzed by {Oxoiron(IV)} porphyrin $ \pi $-cation radical complexes: a {DFT} study", journal = j-J-COMPUT-CHEM, volume = "40", number = "19", pages = "1780--1788", day = "15", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25831", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "02 April 2019", } @Article{Delcey:2019:ECL, author = "Mickael G. Delcey and Lasse Kragh S{\o}rensen and Morgane Vacher and Rafael C. Couto and Marcus Lundberg", title = "Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions", journal = j-J-COMPUT-CHEM, volume = "40", number = "19", pages = "1789--1799", day = "15", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25832", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "02 April 2019", } @Article{Anonymous:2019:CIVt, author = "Anonymous", title = "Cover Image, Volume 40, Issue 20", journal = j-J-COMPUT-CHEM, volume = "40", number = "20", pages = "C1", day = "30", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25491", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "06 June 2019", } @Article{Anonymous:2019:IIt, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "20", pages = "1801--1805", day = "30", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25494", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "06 June 2019", } @Article{Zhang:2019:CBU, author = "Haomiao Zhang and Qiankun Gong and Haozhe Zhang and Changjun Chen", title = "Combining the biased and unbiased sampling strategy into one convenient free energy calculation method", journal = j-J-COMPUT-CHEM, volume = "40", number = "20", pages = "1806--1815", day = "30", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25834", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 April 2019", } @Article{Garcia-Rates:2019:EIA, author = "Miquel Garcia-Rat{\'e}s and Frank Neese", title = "Efficient implementation of the analytical second derivatives of {Hartree--Fock} and hybrid {DFT} energies within the framework of the conductor-like polarizable continuum model", journal = j-J-COMPUT-CHEM, volume = "40", number = "20", pages = "1816--1828", day = "30", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25833", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "02 April 2019", } @Article{Ang:2019:MHB, author = "Shi Jun Ang and Cher Tian Ser and Ming Wah Wong", title = "Modeling halogen bonding with planewave density functional theory: Accuracy and challenges", journal = j-J-COMPUT-CHEM, volume = "40", number = "20", pages = "1829--1835", day = "30", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25835", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 April 2019", } @Article{Varadwaj:2019:NHC, author = "Arpita Varadwaj and Helder M. Marques and Pradeep R. Varadwaj", title = "Nature of halogen-centered intermolecular interactions in crystal growth and design: Fluorine-centered interactions in dimers in crystalline hexafluoropropylene as a prototype", journal = j-J-COMPUT-CHEM, volume = "40", number = "20", pages = "1836--1860", day = "30", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25836", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 April 2019", } @Article{Getmanskii:2019:MDS, author = "Iliya V. Getmanskii and Vitaliy V. Koval and Alexander I. Boldyrev and Ruslan M. Minyaev and Vladimir I. Minkin", title = "Molecular dynamics study of a new metastable allotropic crystalline form of gallium-supertetrahedral gallium", journal = j-J-COMPUT-CHEM, volume = "40", number = "20", pages = "1861--1865", day = "30", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25837", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "08 April 2019", } @Article{Ishikawa:2019:REB, author = "Atsushi Ishikawa and Yoshitaka Tateyama", title = "Reaction energy benchmarks of hydrocarbon combustion by {Gaussian} basis and plane wave basis approaches", journal = j-J-COMPUT-CHEM, volume = "40", number = "20", pages = "1866--1873", day = "30", month = jul, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25838", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:38 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 April 2019", } @Article{Anonymous:2019:CIVu, author = "Anonymous", title = "Cover Image, Volume 40, Issue 21", journal = j-J-COMPUT-CHEM, volume = "40", number = "21", pages = "C1", day = "5", month = aug, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25431", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 June 2019", } @Article{Anonymous:2019:IIu, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "21", pages = "1875--1879", day = "5", month = aug, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25434", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 June 2019", } @Article{Carbo-Dorca:2019:BRS, author = "Ramon Carb{\'o}-Dorca", title = "Book Review: {{\booktitle{``Solved and unsolved problems of structural chemistry''}} by Milan Randi{\'c}, Marjana Novic, and Dejan Plavsi{\'c}, CRC Press, Boca Raton, 2016, xx + 472 pp. ISBN 13-978-1-4987-1151-7}", journal = j-J-COMPUT-CHEM, volume = "40", number = "21", pages = "1880--1880", day = "5", month = aug, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25842", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 April 2019", } @Article{Xu:2019:DHB, author = "Tianlv Xu and Roya Momen and Alireza Azizi and Tanja van Mourik and Herbert Fr{\"u}chtl and Steven R. Kirk and Samantha Jenkins", title = "The destabilization of hydrogen bonds in an external {E}-field for improved switch performance", journal = j-J-COMPUT-CHEM, volume = "40", number = "21", pages = "1881--1891", day = "5", month = aug, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25843", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 April 2019", } @Article{El-Hamdi:2019:HSP, author = "Majid El-Hamdi and Alexey Y. Timoshkin", title = "Hydrogen splitting by pyramidalized 13--15 donor--acceptor cryptands: a computational study", journal = j-J-COMPUT-CHEM, volume = "40", number = "21", pages = "1892--1901", day = "5", month = aug, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25845", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 April 2019", } @Article{vanRijn:2019:QMS, author = "Jeaphianne P. M. van Rijn and Andr{\'e}s M. Escorcia and Walter Thiel", title = "{QM\slash MM} study of the taxadiene synthase mechanism", journal = j-J-COMPUT-CHEM, volume = "40", number = "21", pages = "1902--1910", day = "5", month = aug, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25846", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "06 May 2019", } @Article{Koput:2019:ISV, author = "Jacek Koput", title = "Ab initio structure and vibration-rotation dynamics of germylene, {GeH$_2$}", journal = j-J-COMPUT-CHEM, volume = "40", number = "21", pages = "1911--1918", day = "5", month = aug, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25848", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "02 May 2019", } @Article{Jung:2019:SMD, author = "Jaewoon Jung and Wataru Nishima and Marcus Daniels and Gavin Bascom and Chigusa Kobayashi and Adetokunbo Adedoyin and Michael Wall and Anna Lappala and Dominic Phillips and William Fischer and Chang-Shung Tung and Tamar Schlick and Yuji Sugita and Karissa Y. Sanbonmatsu", title = "Scaling molecular dynamics beyond 100,000 processor cores for large-scale biophysical simulations", journal = j-J-COMPUT-CHEM, volume = "40", number = "21", pages = "1919--1930", day = "5", month = aug, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25840", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 April 2019", } @Article{Anonymous:2019:CIVv, author = "Anonymous", title = "Cover Image, Volume 40, Issue 22", journal = j-J-COMPUT-CHEM, volume = "40", number = "22", pages = "C1", day = "15", month = aug, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25495", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 July 2019", } @Article{Anonymous:2019:IIv, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "22", pages = "1931--1935", day = "15", month = aug, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25498", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 July 2019", } @Article{Thapa:2019:EMI, author = "Mahendra Thapa and Eric Johnson and Mark Rance", title = "Effect of monovalent ion binding on molecular dynamics of the {S100}-family calcium-binding protein calbindin {D$_{9k}$}", journal = j-J-COMPUT-CHEM, volume = "40", number = "22", pages = "1936--1945", day = "15", month = aug, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25839", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "12 April 2019", } @Article{Weiser:2019:CBF, author = "Laura J. Weiser and Erik E. Santiso", title = "A {CGenFF}-based force field for simulations of peptoids with both cis and trans peptide bonds", journal = j-J-COMPUT-CHEM, volume = "40", number = "22", pages = "1946--1956", day = "15", month = aug, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25850", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "06 May 2019", } @Article{Paul:2019:MDS, author = "Srijita Paul and Sandip Paul", title = "Molecular dynamics simulation study on the inhibitory effects of choline-{O}-sulfate on {hIAPP} protofibrilation", journal = j-J-COMPUT-CHEM, volume = "40", number = "22", pages = "1957--1968", day = "15", month = aug, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25851", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "06 May 2019", } @Article{Jones:2019:CAU, author = "Walker M. Jones and Aaron G. Davis and R. Hunter Wilson and Katherine L. Elliott and Isaiah Sumner", title = "A conserved asparagine in a ubiquitin-conjugating enzyme positions the substrate for nucleophilic attack", journal = j-J-COMPUT-CHEM, volume = "40", number = "22", pages = "1969--1977", day = "15", month = aug, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25852", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 May 2019", } @Article{Freibert:2019:ESO, author = "Antonia Freibert and Johannnes M. Dieterich and Bernd Hartke", title = "Exploring self-organization of molecular tether molecules on a gold surface by global structure optimization", journal = j-J-COMPUT-CHEM, volume = "40", number = "22", pages = "1978--1989", day = "15", month = aug, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25853", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "08 May 2019", } @Article{Nhat:2019:CTI, author = "Pham Vu Nhat and Nguyen Thanh Si and Minh Tho Nguyen", title = "Comment on {``Theoretical Investigations on Geometrical and Electronic Structures of Silver Clusters''}", journal = j-J-COMPUT-CHEM, volume = "40", number = "22", pages = "1990--1993", day = "15", month = aug, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25849", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", note = "See \cite{Tsuneda:2019:TIG}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "07 May 2019", } @Article{Anonymous:2019:CIVw, author = "Anonymous", title = "Cover Image, Volume 40, Issue 23", journal = j-J-COMPUT-CHEM, volume = "40", number = "23", pages = "C1", day = "5", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25435", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 July 2019", } @Article{Anonymous:2019:IIw, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "23", pages = "1995--1999", day = "5", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25438", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 July 2019", } @Article{Nakata:2019:DNP, author = "Hiroya Nakata and Shandan Bai", title = "Development of a new parameter optimization scheme for a reactive force field based on a machine learning approach", journal = j-J-COMPUT-CHEM, volume = "40", number = "23", pages = "2000--2012", day = "5", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25841", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 April 2019", } @Article{Rousse:2019:ISO, author = "Fran{\c{c}}ois Rousse and St{\'e}phane Redon", title = "Incremental solver for orbital-free density functional theory", journal = j-J-COMPUT-CHEM, volume = "40", number = "23", pages = "2013--2027", day = "5", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25854", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 May 2019", } @Article{Glendening:2019:EON, author = "Eric D. Glendening and Stephen J. Wright and Frank Weinhold", title = "Efficient optimization of natural resonance theory weightings and bond orders by gram-based convex programming", journal = j-J-COMPUT-CHEM, volume = "40", number = "23", pages = "2028--2035", day = "5", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25855", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 May 2019", } @Article{Hayashi:2019:HIM, author = "Taku Hayashi and Ka Hung Lee and Hiroki Iida and Eiji Yashima and Stephan Irle and Yuh Hijikata", title = "The helix-inversion mechanism in double-stranded helical oligomers bridged by rotary cyclic boronate esters", journal = j-J-COMPUT-CHEM, volume = "40", number = "23", pages = "2036--2042", day = "5", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25856", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 May 2019", } @Article{Kondo:2019:HBD, author = "Hiroko X. Kondo and Ayumi Kusaka and Colin K. Kitakawa and Jinta Onari and Shusuke Yamanaka and Haruki Nakamura and Yu Takano", title = "Hydrogen bond donors and acceptors are generally depolarized in $ \alpha $-helices as revealed by a molecular tailoring approach", journal = j-J-COMPUT-CHEM, volume = "40", number = "23", pages = "2043--2052", day = "5", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25859", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 May 2019", } @Article{Kolokathis:2019:KRC, author = "Panagiotis D. Kolokathis and Oleg M. Braun", title = "{KoBra}: a rate constant method for prediction of the diffusion of sorbates inside nanoporous materials at different loadings", journal = j-J-COMPUT-CHEM, volume = "40", number = "23", pages = "2053--2066", day = "5", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25857", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:39 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 May 2019", } @Article{Anonymous:2019:CIVx, author = "Anonymous", title = "Cover Image, Volume 40, Issue 24", journal = j-J-COMPUT-CHEM, volume = "40", number = "24", pages = "C1", day = "15", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25499", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "01 August 2019", } @Article{Anonymous:2019:IIx, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "24", pages = "2067--2067", day = "15", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25502", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "01 August 2019", } @Article{Kido:2019:NMF, author = "Kentaro Kido", title = "A noniterative mean-field {QM\slash MM}-type approach with a linear response approximation toward an efficient free-energy evaluation", journal = j-J-COMPUT-CHEM, volume = "40", number = "24", pages = "2072--2085", day = "15", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25844", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 April 2019", } @Article{Ojha:2019:VES, author = "Deepak Ojha and Amalendu Chandra", title = "Vibrational echo spectroscopy of aqueous sodium bromide solutions from first principles simulations", journal = j-J-COMPUT-CHEM, volume = "40", number = "24", pages = "2086--2095", day = "15", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25860", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 May 2019", } @Article{Hirano:2019:DAF, author = "Ryosuke Hirano and Tsubasa Yabuchi and Minoru Sakurai and Tadaomi Furuta", title = "Development of an {ATP} force field for coarse-grained simulation of {ATPases} and its application to the maltose transporter", journal = j-J-COMPUT-CHEM, volume = "40", number = "24", pages = "2096--2102", day = "15", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25861", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 May 2019", } @Article{Carreon-Gonzalez:2019:TPS, author = "Mirzam Carreon-Gonzalez and Annik Vivier-Bunge and Juan Raul Alvarez-Idaboy", title = "Thiophenols, Promising Scavengers of Peroxyl Radicals: Mechanisms and kinetics", journal = j-J-COMPUT-CHEM, volume = "40", number = "24", pages = "2103--2110", day = "15", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25862", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 May 2019", } @Article{Cates:2019:HBH, author = "Emma L. Cates and Tanja van Mourik", title = "Halogen bonding with the halogenabenzene bird structure, halobenzene, and halocyclopentadiene", journal = j-J-COMPUT-CHEM, volume = "40", number = "24", pages = "2111--2118", day = "15", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25863", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 May 2019", } @Article{Singh:2019:TPN, author = "Vijay Singh and Shigeyoshi Sakaki and Milind M. Deshmukh", title = "Theoretical prediction of {Ni(I)-catalyst} for hydrosilylation of pyridine and quinoline", journal = j-J-COMPUT-CHEM, volume = "40", number = "24", pages = "2119--2130", day = "15", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25864", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 June 2019", } @Article{Inagaki:2019:EPE, author = "Taichi Inagaki and Masataka Nagaoka", title = "Electrode polarization effects on interfacial kinetics of ionic liquid at graphite surface: an extended {Lagrangian}-based constant potential molecular dynamics simulation study", journal = j-J-COMPUT-CHEM, volume = "40", number = "24", pages = "2131--2145", day = "15", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25865", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "02 June 2019", } @Article{Fought:2019:IES, author = "Ellie L. Fought and Vaibhav Sundriyal and Masha Sosonkina and Theresa L. Windus", title = "Improving efficiency of semi-direct {M{\o}ller--Plesset} second-order perturbation methods through oversubscription on multiple nodes", journal = j-J-COMPUT-CHEM, volume = "40", number = "24", pages = "2146--2157", day = "15", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25866", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "04 June 2019", } @Article{Anonymous:2019:CIVy, author = "Anonymous", title = "Cover Image, Volume 40, Issue 25", journal = j-J-COMPUT-CHEM, volume = "40", number = "25", pages = "C1", day = "30", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25439", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 August 2019", } @Article{Anonymous:2019:IIy, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "25", pages = "2159--2163", day = "30", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25442", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 August 2019", } @Article{Lubecka:2019:IBP, author = "Emilia A. Lubecka and Adam Liwo", title = "Introduction of a bounded penalty function in contact-assisted simulations of protein structures to omit false restraints", journal = j-J-COMPUT-CHEM, volume = "40", number = "25", pages = "2164--2178", day = "30", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25847", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 April 2019", } @Article{Abbaspour:2019:MDS, author = "Mohsen Abbaspour and Majid Namayandeh Jorabchi and Hamed Akbarzadeh and Sirous Salemi and Reyhaneh Ebrahimi", title = "Molecular dynamics simulation of anticancer drug delivery from carbon nanotube using metal nanowires", journal = j-J-COMPUT-CHEM, volume = "40", number = "25", pages = "2179--2190", day = "30", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25867", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 May 2019", } @Article{Eng:2019:GDT, author = "Julien Eng and Beth A. Laidlaw and Thomas J. Penfold", title = "On the geometry dependence of tuned-range separated hybrid functionals", journal = j-J-COMPUT-CHEM, volume = "40", number = "25", pages = "2191--2199", day = "30", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25868", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 May 2019", } @Article{Valdes:2019:QES, author = "{\'A}lvaro Vald{\'e}s and Rita Prosmiti", title = "Quantum effects on the stability of the {He$_5$I$_2$} {van der Waals} conformers", journal = j-J-COMPUT-CHEM, volume = "40", number = "25", pages = "2200--2206", day = "30", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25870", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 May 2019", } @Article{Singh:2019:DAC, author = "Tejender Singh and Prasad V. Bharatam", title = "Donor$ \to $ acceptor coordination interactions in 1,3-bis({NHC})triazenyl Cations: an electronic structure analysis", journal = j-J-COMPUT-CHEM, volume = "40", number = "25", pages = "2207--2215", day = "30", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25872", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 May 2019", } @Article{Stein:2019:APF, author = "Christopher J. Stein and Markus Reiher", title = "{autoCAS}: A Program for Fully Automated Multiconfigurational Calculations", journal = j-J-COMPUT-CHEM, volume = "40", number = "25", pages = "2216--2226", day = "30", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25869", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "07 June 2019", } @Article{Sun:2019:PAE, author = "Xiaobo Sun and Thomas M. Soini and Jordi Poater and Trevor A. Hamlin and F. Matthias Bickelhaupt", title = "{PyFrag} 2019-{Automating} the exploration and analysis of reaction mechanisms", journal = j-J-COMPUT-CHEM, volume = "40", number = "25", pages = "2227--2233", day = "30", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25871", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "04 June 2019", } @Article{Glendening:2019:NNV, author = "Eric D. Glendening and Clark R. Landis and Frank Weinhold", title = "{NBO 7.0}: New vistas in localized and delocalized chemical bonding theory", journal = j-J-COMPUT-CHEM, volume = "40", number = "25", pages = "2234--2241", day = "30", month = sep, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25873", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "07 June 2019", } @Article{Anonymous:2019:CIVz, author = "Anonymous", title = "Cover Image, Volume 40, Issue 26", journal = j-J-COMPUT-CHEM, volume = "40", number = "26", pages = "C1", day = "5", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25505", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 August 2019", } @Article{Anonymous:2019:IIz, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "26", pages = "2243--2247", day = "5", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25504", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 August 2019", } @Article{Andres:2019:NQE, author = "Juan Andr{\'e}s and Paul W. Ayers and Roberto A. Boto and Ramon Carb{\'o}-Dorca and Henry Chermette and Jerzy Cioslowski and Julia Contreras-Garc{\'\i}a and David L. Cooper and Gernot Frenking and Carlo Gatti and Farnaz Heidar-Zadeh and Laurent Joubert and {\'A}ngel Mart{\'\i}n Pend{\'a}s and Eduard Matito and Istv{\'a}n Mayer and Alston J. Misquitta and Yirong Mo and Julien Pilm{\'e} and Paul L. A. Popelier and Martin Rahm and Eloy Ramos-Cordoba and Pedro Salvador and W. H. Eugen Schwarz and Shant Shahbazian and Bernard Silvi and Miquel Sol{\`a} and Krzysztof Szalewicz and Vincent Tognetti and Frank Weinhold and {\'E}milie-Laure Zins", title = "Nine questions on energy decomposition analysis", journal = j-J-COMPUT-CHEM, volume = "40", number = "26", pages = "2248--2283", day = "5", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26003", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 June 2019", } @Article{Starikova:2019:RDE, author = "Alyona A. Starikova and Maxim G. Chegerev and Andrey G. Starikov and Vladimir I. Minkin", title = "Rational Design of Electronically Labile Dinuclear {Fe} and {Co} complexes with 1,10-Phenanthroline-5,6-Diimine: a {DFT} study", journal = j-J-COMPUT-CHEM, volume = "40", number = "26", pages = "2284--2292", day = "5", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26005", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 June 2019", } @Article{Kulsha:2019:SS, author = "Andrey V. Kulsha and Dmitry I. Sharapa", title = "Superhalogen and Superacid", journal = j-J-COMPUT-CHEM, volume = "40", number = "26", pages = "2293--2300", day = "5", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26007", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 June 2019", } @Article{Batool:2019:MSH, author = "Javaria Batool and Torsten Hahn and Mark R. Pederson", title = "Magnetic Signatures of Hydroxyl- and Water-Terminated Neutral and Tetra-Anionic {Mn$_12$}-Acetate", journal = j-J-COMPUT-CHEM, volume = "40", number = "26", pages = "2301--2308", day = "5", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26008", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 July 2019", } @Article{Cammi:2019:RCC, author = "Roberto Cammi", title = "The Role of Computational Chemistry in the Experimental Determination of the Dipole Moment of Molecules in Solution", journal = j-J-COMPUT-CHEM, volume = "40", number = "26", pages = "2309--2317", day = "5", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26009", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 June 2019", } @Article{Borocci:2019:NCN, author = "Stefano Borocci and Felice Grandinetti and Nico Sanna and Paola Antoniotti and Francesca Nunzi", title = "Noncovalent Complexes of the Noble-Gas Atoms: Analyzing the Transition from Physical to Chemical Interactions", journal = j-J-COMPUT-CHEM, volume = "40", number = "26", pages = "2318--2328", day = "5", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26010", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 June 2019", } @Article{Beata:2019:CNT, author = "Giorgia Beata and Gianpaolo Perego and Bartolomeo Civalleri", title = "{CRYSPLOT}: a new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solids", journal = j-J-COMPUT-CHEM, volume = "40", number = "26", pages = "2329--2338", day = "5", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25858", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 May 2019", } @Article{Dral:2019:MPP, author = "Pavlo O. Dral", title = "{MLatom}: a program package for quantum chemical research assisted by machine learning", journal = j-J-COMPUT-CHEM, volume = "40", number = "26", pages = "2339--2347", day = "5", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26004", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 June 2019", } @Article{Bandara:2019:ESS, author = "Asanga Bandara and Afra Panahi and George A. Pantelopulos and John E. Straub", title = "Exploring the Structure and Stability of Cholesterol Dimer Formation in Multicomponent Lipid Bilayers", journal = j-J-COMPUT-CHEM, volume = "40", number = "26", pages = "2348--2348", day = "5", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26039", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:40 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "30 July 2019", } @Article{Anonymous:2019:CIVba, author = "Anonymous", title = "Cover Image, Volume 40, Issue 27", journal = j-J-COMPUT-CHEM, volume = "40", number = "27", pages = "C1", day = "15", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25443", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 September 2019", } @Article{Anonymous:2019:IIba, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "27", pages = "2349--2353", day = "15", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25444", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "03 September 2019", } @Article{Choudhary:2019:DCM, author = "VineetKumar Choudhary and ArvindKumar Bhatt and Dibyajit Dash and Neeraj Sharma", title = "{DFT} calculations on molecular structures, {HOMO--LUMO} study, reactivity descriptors and spectral analyses of newly synthesized {diorganotin(IV)} $2$-chloridophenylacetohydroxamate complexes", journal = j-J-COMPUT-CHEM, volume = "40", number = "27", pages = "2354--2363", day = "15", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26012", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 June 2019", } @Article{Oliveira:2019:BCS, author = "Daniel Vilela Oliveira and Joachim Laun and Michael F. Peintinger and Thomas Bredow", title = "{BSSE}-correction scheme for consistent {Gaussian} basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations", journal = j-J-COMPUT-CHEM, volume = "40", number = "27", pages = "2364--2376", day = "15", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26013", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "01 July 2019", } @Article{Batlogg:2019:CAM, author = "Aymerick Batlogg and Maria Fumanal", title = "Computational Assessment of {MLCT} versus {MC} Stabilities in First-to-Third-Row $ d^6 $ Pseudo-Octahedral Transition Metal Complexes", journal = j-J-COMPUT-CHEM, volume = "40", number = "27", pages = "2377--2390", day = "15", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26014", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 June 2019", } @Article{Popov:2019:CAR, author = "Petr Popov and Sergei Grudinin and Andrii Kurdiuk and Pavel Buslaev and Stephane Redon", title = "Controlled-advancement rigid-body optimization of nanosystems", journal = j-J-COMPUT-CHEM, volume = "40", number = "27", pages = "2391--2399", day = "15", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26016", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 June 2019", } @Article{Lenchuk:2019:CSD, author = "Olena Lenchuk and Philipp Adelhelm and Doreen Mollenhauer", title = "Comparative study of density functionals for the description of lithium-graphite intercalation compounds", journal = j-J-COMPUT-CHEM, volume = "40", number = "27", pages = "2400--2412", day = "15", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26017", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 June 2019", } @Article{Park:2019:GSA, author = "Taeyong Park and Minkyung Baek and Hasup Lee and Chaok Seok", title = "{GalaxyTongDock}: Symmetric and asymmetric ab initio protein-protein docking web server with improved energy parameters", journal = j-J-COMPUT-CHEM, volume = "40", number = "27", pages = "2413--2417", day = "15", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25874", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "07 June 2019", } @Article{Kutzner:2019:MBY, author = "Carsten Kutzner and Szil{\'a}rd P{\'a}ll and Martin Fechner and Ansgar Esztermann and Bert L. de Groot and Helmut Grubm{\"u}ller", title = "More bang for your buck: Improved use of {GPU} nodes for {GROMACS 2018}", journal = j-J-COMPUT-CHEM, volume = "40", number = "27", pages = "2418--2431", day = "15", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26011", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "01 July 2019", } @Article{Li:2019:MFF, author = "Ke Li and Shanlong Li and Wei Huang and Chunyang Yu and Yongfeng Zhou", title = "{MembrFactory}: a Force Field and composition Double Independent Universal Tool for Constructing Polyamide Reverse Osmosis Membranes", journal = j-J-COMPUT-CHEM, volume = "40", number = "27", pages = "2432--2438", day = "15", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26015", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Sep 10 15:43:41 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "h ttp://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 June 2019", } @Article{Anonymous:2019:CIVbb, author = "Anonymous", title = "Cover Image, Volume 40, Issue 28", journal = j-J-COMPUT-CHEM, volume = "40", number = "28", pages = "C1", day = "30", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25507", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 September 2019", } @Article{Anonymous:2019:IIbb, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "28", pages = "2439--2443", day = "30", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25508", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "17 September 2019", } @Article{Manzoor:2019:EPC, author = "Taniya Manzoor and Altaf Hussain Pandith", title = "Enhancing the photoresponse by {CdSe-Dye-TiO$_2$}-based multijunction systems for efficient dye-sensitized solar cells: a theoretical outlook", journal = j-J-COMPUT-CHEM, volume = "40", number = "28", pages = "2444--2452", day = "30", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26019", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 July 2019", } @Article{Hayami:2019:MVS, author = "Tomonori Hayami and Junichi Higo and Haruki Nakamura and Kota Kasahara", title = "Multidimensional virtual-system coupled canonical molecular dynamics to compute free-energy landscapes of peptide multimer assembly", journal = j-J-COMPUT-CHEM, volume = "40", number = "28", pages = "2453--2463", day = "30", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26020", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "07 July 2019", } @Article{Nikitin:2019:DNM, author = "Alexei Nikitin and Gianluca {Del Frate}", title = "Development of Nonbonded Models for Metal Cations Using the Electronic Continuum Correction", journal = j-J-COMPUT-CHEM, volume = "40", number = "28", pages = "2464--2472", day = "30", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26021", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 July 2019", } @Article{Jia:2019:EES, author = "Qingqing Jia and Hai-Bei Li and Mo Luo and Jingjing Wang", title = "Effects of Electronic Structure of Adjacent Carbon on the Strength of {C-F\dottedbond H-F} Organofluorine Hydrogen Bonds", journal = j-J-COMPUT-CHEM, volume = "40", number = "28", pages = "2473--2481", day = "30", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26022", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "07 July 2019", } @Article{daSilva:2019:IIA, author = "Natieli Alves da Silva and Roberto Luiz Andrade Haiduke", title = "Infrared intensity analysis of hydroxyl stretching modes in carboxylic acid dimers by means of the charge--charge flux--dipole flux model", journal = j-J-COMPUT-CHEM, volume = "40", number = "28", pages = "2482--2490", day = "30", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26024", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 July 2019", } @Article{Warczinski:2019:ENA, author = "Lisa Warczinski and Robert Franke and Volker Staemmler", title = "{ESCAPE}: a novel approach for a fast estimation of dynamic correlation energies: Application to large organic molecules", journal = j-J-COMPUT-CHEM, volume = "40", number = "28", pages = "2491--2501", day = "30", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26025", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 July 2019", } @Article{Li:2019:DSN, author = "Chuan Li and Zhe Jia and Arghya Chakravorty and Swagata Pahari and Yunhui Peng and Sankar Basu and Mahesh Koirala and Shailesh Kumar Panday and Marharyta Petukh and Lin Li and Emil Alexov", title = "{DelPhi Suite}: New Developments and Review of Functionalities", journal = j-J-COMPUT-CHEM, volume = "40", number = "28", pages = "2502--2508", day = "30", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26006", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 June 2019", } @Article{Svatunek:2019:APT, author = "Dennis Svatunek and Kendall N. Houk", title = "{autoDIAS}: a python tool for an automated distortion\slash interaction activation strain analysis", journal = j-J-COMPUT-CHEM, volume = "40", number = "28", pages = "2509--2515", day = "30", month = oct, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26023", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; https://www.math.utah.edu/pub/tex/bib/python.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "07 July 2019", } @Article{Anonymous:2019:CIVbc, author = "Anonymous", title = "Cover Image, Volume 40, Issue 29", journal = j-J-COMPUT-CHEM, volume = "40", number = "29", pages = "C1", day = "5", month = nov, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25447", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "01 October 2019", } @Article{Anonymous:2019:IIbc, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "29", pages = "2517--2521", day = "5", month = nov, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25448", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "01 October 2019", } @Article{Koput:2019:IGS, author = "Jacek Koput", title = "Ab Initio Ground-State Potential Energy Function and Vibration--Rotation Energy Levels of Aluminum Monohydride", journal = j-J-COMPUT-CHEM, volume = "40", number = "29", pages = "2522--2529", day = "5", month = nov, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26026", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 July 2019", } @Article{Daoudi:2019:ESO, author = "Syrine Daoudi and Abderrahmane Semmeq and Michael Badawi and Xavier Assfeld and Youssef Arfaoui and Mariachiara Pastore", title = "Electronic structure and optical properties of isolated and {TiO$_2$}-grafted free base porphyrins for water oxidation: a challenging test case for {DFT} and {TD-DFT}", journal = j-J-COMPUT-CHEM, volume = "40", number = "29", pages = "2530--2538", day = "5", month = nov, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26027", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "11 July 2019", } @Article{Pei:2019:FVC, author = "Han-Wen Pei and Aatto Laaksonen", title = "Feature vector clustering molecular pairs in computer simulations", journal = j-J-COMPUT-CHEM, volume = "40", number = "29", pages = "2539--2549", day = "5", month = nov, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26028", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 July 2019", } @Article{Tsipis:2019:TPT, author = "Athanassios C. Tsipis", title = "Trans-philicity (trans-influence\slash trans-effect) ladders for square planar platinum({II}) complexes constructed by {$^{35}$Cl NMR} probe", journal = j-J-COMPUT-CHEM, volume = "40", number = "29", pages = "2550--2562", day = "5", month = nov, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26031", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 July 2019", } @Article{Becker:2019:DFT, author = "Martin Becker and Marek Sierka", title = "Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Stress tensor", journal = j-J-COMPUT-CHEM, volume = "40", number = "29", pages = "2563--2570", day = "5", month = nov, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26033", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 July 2019", } @Article{Fujimoto:2019:DDF, author = "Kazushi Fujimoto and Rajadeep Singh Payal and Tomonori Hattori and Wataru Shinoda and Masayuki Nakagaki and Shigeyoshi Sakaki and Susumu Okazaki", title = "Development of dissociative force field for all-atomistic molecular dynamics calculation of fracture of polymers", journal = j-J-COMPUT-CHEM, volume = "40", number = "29", pages = "2571--2576", day = "5", month = nov, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26034", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 July 2019", } @Article{Chiba:2019:FFP, author = "Shuntaro Chiba and Yasushi Okuno and Teruki Honma and Mitsunori Ikeguchi", title = "Force-field parametrization based on radial and energy distribution functions", journal = j-J-COMPUT-CHEM, volume = "40", number = "29", pages = "2577--2585", day = "5", month = nov, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26035", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 July 2019", } @Article{Suma:2019:TUF, author = "Antonio Suma and Erik Poppleton and Michael Matthies and Petr Sulc and Flavio Romano and Ard A. Louis and Jonathan P. K. Doye and Cristian Micheletti and Lorenzo Rovigatti", title = "{TacoxDNA}: a user-friendly web server for simulations of complex {DNA} structures, from single strands to origami", journal = j-J-COMPUT-CHEM, volume = "40", number = "29", pages = "2586--2595", day = "5", month = nov, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26029", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:53 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 July 2019", } @Article{Anonymous:2019:CIVbd, author = "Anonymous", title = "Cover Image, Volume 40, Issue 30", journal = j-J-COMPUT-CHEM, volume = "40", number = "30", pages = "C1", day = "15", month = nov, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25511", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "08 October 2019", } @Article{Anonymous:2019:IIbd, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "30", pages = "2597--2601", day = "15", month = nov, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25512", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "08 October 2019", } @Article{Barquera-Lozada:2019:VSA, author = "Jos{\'e} E. Barquera-Lozada", title = "Vorticity: Simplifying the analysis of the current density", journal = j-J-COMPUT-CHEM, volume = "40", number = "30", pages = "2602--2610", day = "15", month = nov, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26018", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "07 July 2019", } @Article{Liu:2019:URS, author = "Ping Liu and Lixia Ling and Hao Lin and Baojun Wang", title = "Understanding the Role of Surface Oxygen in {Hg} Removal on Un-Doped and {Mn\slash Fe}-Doped {CeO$_2$ (111)}", journal = j-J-COMPUT-CHEM, volume = "40", number = "30", pages = "2611--2621", day = "15", month = nov, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26038", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "05 August 2019", } @Article{Orimoto:2019:ESC, author = "Yuuichi Orimoto and Satoru Shirane and Yuriko Aoki", title = "Extent of structural change during the reaction and its relationship to isoselectivity in polypropylene polymerization with ansa-zirconocene\slash borate catalyst: a computational study", journal = j-J-COMPUT-CHEM, volume = "40", number = "30", pages = "2622--2635", day = "15", month = nov, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26040", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 August 2019", } @Article{Sannyal:2019:TEP, author = "Arindam Sannyal and Joonkyung Jang and Md. Shajahan and Joyanta K. Saha", title = "Thermal Effect on Positive Patterned Self-Assembled Monolayer Grown from a Droplet of Alkanethiol", journal = j-J-COMPUT-CHEM, volume = "40", number = "30", pages = "2636--2642", day = "15", month = nov, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26042", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 August 2019", } @Article{Yourdkhani:2019:PNS, author = "Sirous Yourdkhani and Miros{\l}aw Jab{\l}o'nski", title = "Physical nature of silane\dottedbond carbene dimers revealed by state-of-the-art ab initio calculations", journal = j-J-COMPUT-CHEM, volume = "40", number = "30", pages = "2643--2652", day = "15", month = nov, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26043", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "23 August 2019", } @Article{Carbo-Dorca:2019:DAP, author = "Ramon Carb{\'o}-Dorca and Tanmoy Chakraborty", title = "Divagations about the periodic table: {Boolean} hypercube and quantum similarity connections", journal = j-J-COMPUT-CHEM, volume = "40", number = "30", pages = "2653--2663", day = "15", month = nov, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26044", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 August 2019", } @Article{Hess:2019:EIC, author = "Franziska Hess", title = "Efficient Implementation of Cluster Expansion Models in Surface Kinetic {Monte Carlo} Simulations with Lateral Interactions: Subtraction Schemes, Supersites, and the Supercluster Contraction", journal = j-J-COMPUT-CHEM, volume = "40", number = "30", pages = "2664--2676", day = "15", month = nov, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26041", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "16 August 2019", } @Article{Schmidt:2019:WMP, author = "Burkhard Schmidt and Rupert Klein and Leonardo Cancissu Araujo", title = "{WavePacket}: a {Matlab} package for numerical quantum dynamics. {III}. {Quantum}-classical simulations and surface hopping trajectories", journal = j-J-COMPUT-CHEM, volume = "40", number = "30", pages = "2677--2688", day = "15", month = nov, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26045", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Oct 9 06:45:54 MDT 2019", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; https://www.math.utah.edu/pub/tex/bib/matlab.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 August 2019", } @Article{Anonymous:2019:CIVbe, author = "Anonymous", title = "Cover Image, Volume 40, Issue 31", journal = j-J-COMPUT-CHEM, volume = "40", number = "31", pages = "C1--C1", day = "5", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25451", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 October 2019", } @Article{Anonymous:2019:IIbe, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "31", pages = "2689--2693", day = "5", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25452", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "15 October 2019", } @Article{Yamauchi:2019:RSP, author = "Masataka Yamauchi and Hisashi Okumura", title = "Replica sub-permutation method for molecular dynamics and {Monte Carlo} simulations", journal = j-J-COMPUT-CHEM, volume = "40", number = "31", pages = "2694--2711", day = "5", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26030", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 July 2019", } @Article{Dressler:2019:ERL, author = "Christian Dre{\ss}ler and Arne Scherrer and Paul Ahlert and Daniel Sebastiani", title = "Efficient representation of the linear density-density response function", journal = j-J-COMPUT-CHEM, volume = "40", number = "31", pages = "2712--2721", day = "5", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26046", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "29 August 2019", } @Article{Takeda:2019:MDS, author = "Kosuke Takeda and Kazushi Fujimoto and Noriyuki Yoshii and Susumu Okazaki", title = "Molecular dynamics study of solubilization of cyclohexane, benzene, and phenol into mixed micelles composed of sodium dodecyl sulfate and octaethylene glycol monododecyl ether", journal = j-J-COMPUT-CHEM, volume = "40", number = "31", pages = "2722--2729", day = "5", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26047", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "20 August 2019", } @Article{Zhao:2019:PRN, author = "Yao-Xiao Zhao and Meng-Yang Li and Yi-Ming Xiong and Shirin Rahmani and Kun Yuan and Rui-Sheng Zhao and Masahiro Ehara and Shigeru Nagase and Xiang Zhao", title = "Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of {Sc$_3$X@C$_{80}$ (X = C, N, and O)}", journal = j-J-COMPUT-CHEM, volume = "40", number = "31", pages = "2730--2738", day = "5", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26049", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 August 2019", } @Article{Yang:2019:GPL, author = "Jinsol Yang and Minkyung Baek and Chaok Seok", title = "{GalaxyDock3}: Protein--ligand docking that considers the full ligand conformational flexibility", journal = j-J-COMPUT-CHEM, volume = "40", number = "31", pages = "2739--2748", day = "5", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26050", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 August 2019", } @Article{Wu:2019:TOS, author = "Yue Wu and Shengfu Zhang and Shuangshuang Cai and Xiong Xiao and Cheng Yin and Jian Xu and Shuxing Qiu and Wenzhou Yu and Meilong Hu and Liangying Wen", title = "Transformation of organic sulfur and its functional groups in {Nantong} and {Laigang} coal under microwave irradiation", journal = j-J-COMPUT-CHEM, volume = "40", number = "31", pages = "2749--2760", day = "5", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26051", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 August 2019", } @Article{Wang:2019:RAN, author = "Yi-Gui Wang and Ericka C. Barnes and Savas Kaya and Vinit Sharma", title = "The Reactivity of Ambident Nucleophiles: {Marcus} Theory or Hard and Soft Acids and Bases Principle?", journal = j-J-COMPUT-CHEM, volume = "40", number = "31", pages = "2761--2777", day = "5", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26052", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "19 August 2019", } @Article{Yoshikawa:2019:GAL, author = "Takeshi Yoshikawa and Nana Komoto and Yoshifumi Nishimura and Hiromi Nakai", title = "{GPU}-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding", journal = j-J-COMPUT-CHEM, volume = "40", number = "31", pages = "2778--2786", day = "5", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26053", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 August 2019", } @Article{Anonymous:2019:CIVbf, author = "Anonymous", title = "Cover Image, Volume 40, Issue 32", journal = j-J-COMPUT-CHEM, volume = "40", number = "32", pages = "C1", day = "15", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25515", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 October 2019", } @Article{Anonymous:2019:IIbf, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "40", number = "32", pages = "2787--2792", day = "15", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.25516", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 October 2019", } @Article{Vincent:2019:APM, author = "Mark A. Vincent and Arnaldo F. Silva and Paul L. A. Popelier", title = "Atomic Partitioning of the {MPn} $ (n = 2, 3, 4) $ Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: a Fast and Accurate Electrostatic Potential Integral Approach", journal = j-J-COMPUT-CHEM, volume = "40", number = "32", pages = "2793--2800", day = "15", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26037", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "02 August 2019", } @Article{Jia:2019:SFE, author = "Xiangyu Jia", title = "Solvation Free Energy Calculations: The Combination between the Implicitly Polarized Fixed-charge Model and the Reference Potential Strategy", journal = j-J-COMPUT-CHEM, volume = "40", number = "32", pages = "2801--2809", day = "15", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26055", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 August 2019", } @Article{Vikramaditya:2019:LGH, author = "Talapunur Vikramaditya and Shiang-Tai Lin", title = "Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of {Hartree Fock} and {DFT} Exchange", journal = j-J-COMPUT-CHEM, volume = "40", number = "32", pages = "2810--2818", day = "15", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26056", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "24 August 2019", } @Article{Ketrat:2019:TSM, author = "Sombat Ketrat and Thana Maihom and Piti Treesukul and Bundet Boekfa and Jumras Limtrakul", title = "Theoretical study of methane adsorption and {C-H} bond activation over {Fe}-embedded graphene: Effect of external electric field", journal = j-J-COMPUT-CHEM, volume = "40", number = "32", pages = "2819--2826", day = "15", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26058", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 August 2019", } @Article{Guo:2019:MRO, author = "Shuaifei Guo and Cuihong Sun and Lingpeng Meng and Yanli Zeng", title = "The mechanism of ring-opening polymerization of {L}-lactide by {ICl$_3$} catalysts: Halogen bond catalysis or participating in reactions?", journal = j-J-COMPUT-CHEM, volume = "40", number = "32", pages = "2827--2833", day = "15", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26059", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 August 2019", } @Article{Aleksandrov:2019:MMM, author = "Alexey Aleksandrov", title = "A Molecular Mechanics Model for Flavins", journal = j-J-COMPUT-CHEM, volume = "40", number = "32", pages = "2834--2842", day = "15", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26061", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "31 August 2019", } @Article{Schwalbe:2019:IAG, author = "Sebastian Schwalbe and Kai Trepte and Lenz Fiedler and Alex I. Johnson and Jakob Kraus and Torsten Hahn and Juan E. Peralta and Koblar A. Jackson and Jens Kortus", title = "Interpretation and Automatic Generation of {Fermi}-Orbital Descriptors", journal = j-J-COMPUT-CHEM, volume = "40", number = "32", pages = "2843--2857", day = "15", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26062", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 September 2019", } @Article{Tupikina:2019:AFH, author = "Elena Yu. Tupikina and Gleb S. Denisov and Peter M. Tolstoy", title = "Anticooperativity of {FH$ \cdots $Cl$^-$} hydrogen bonds in {[FH$_n$ Cl]$^-$} clusters $ (n = 1 \ldots {} 6)$", journal = j-J-COMPUT-CHEM, volume = "40", number = "32", pages = "2858--2867", day = "15", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26066", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "10 September 2019", } @Article{Emamian:2019:ENP, author = "Saeedreza Emamian and Tian Lu and Holger Kruse and Hamidreza Emamian", title = "Exploring Nature and Predicting Strength of Hydrogen Bonds: a Correlation Analysis Between Atoms-in-Molecules Descriptors, Binding Energies, and Energy Components of Symmetry-Adapted Perturbation Theory", journal = j-J-COMPUT-CHEM, volume = "40", number = "32", pages = "2868--2881", day = "15", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26068", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 September 2019", } @Article{Zhang:2019:AIA, author = "Yuqi Zhang and Stefano Forli and Anna Omelchenko and Michel F. Sanner", title = "{AutoGridFR}: Improvements on {AutoDock} Affinity Maps and Associated Software Tools", journal = j-J-COMPUT-CHEM, volume = "40", number = "32", pages = "2882--2886", day = "15", month = dec, year = "2019", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26054", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Tue Feb 11 07:59:01 MST 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 August 2019", } @Article{Mahajan:2020:EMC, author = "Subhamoy Mahajan and Tian Tang", title = "Erratum: {``Martini Coarse-Grained Model for Polyethylenimine'' [J. Comput. Chem. 2019, {\bf 40}, 607--618, DOI: 10.1002/jcc.25747]}", journal = j-J-COMPUT-CHEM, volume = "41", number = "18", pages = "1730--1734", day = "05", month = jul, year = "2020", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26214", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Wed Jun 3 11:00:58 MDT 2020", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", note = "See \cite{Mahajan:2019:MCG}.", acknowledgement = ack-nhfb, fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "27 April 2020", } %%% ==================================================================== %%% Cross-referenced entries and reviewed books must come last. They %%% are sorted by citation label. @Book{Heine:2009:CCW, author = "Thomas Heine and Jan-Ole Joswig and Achim Gelessus", title = "Computational Chemistry Workbook: Learning Through Examples", publisher = "Wiley-VCH", address = "Weinheim, Germany", pages = "xvii + 232", year = "2009", ISBN = "3-527-32442-9", ISBN-13 = "978-3-527-32442-2", LCCN = "QD39.3.M3 H45 2009", bibdate = "Fri Nov 30 07:03:50 MST 2012", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; z3950.loc.gov:7090/Voyager", note = "With a foreword by Dennis R. Salahub.", URL = "http://www.loc.gov/catdir/enhancements/fy1009/2010279275-b.html; http://www.loc.gov/catdir/enhancements/fy1009/2010279275-d.html; http://www.loc.gov/catdir/enhancements/fy1009/2010279275-t.html", acknowledgement = ack-nhfb, subject = "chemistry; mathematics; data processing; computer simulation; computational chemistry; Beispielsammlung", } @Book{Scerri:2007:PTS, author = "Eric R. Scerri", title = "The Periodic Table: Its Story and Its Significance", publisher = pub-OXFORD, address = pub-OXFORD:adr, pages = "xxii + 346", year = "2007", ISBN = "0-19-530573-6", ISBN-13 = "978-0-19-530573-9", LCCN = "QD467 .S345 2007", bibdate = "Fri Nov 30 06:56:31 MST 2012", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib; https://www.math.utah.edu/pub/tex/bib/physperspect.bib; z3950.loc.gov:7090/Voyager", URL = "http://www.loc.gov/catdir/enhancements/fy0635/2005037784-d.html; http://www.loc.gov/catdir/enhancements/fy0722/2005037784-b.html; http://www.loc.gov/catdir/toc/ecip065/2005037784.html", abstract = "The periodic table is one of the most potent icons in science. It lies at the core of chemistry and embodies the most fundamental principles of the field. This book provides a successor to van Spronsen's classic book on the subject, but goes further in evaluating the extent to which modern physics has explained the periodic system.", acknowledgement = ack-nhfb, remark = "The author is the founder and editor of the journal \booktitle{Foundations of Chemistry}.", subject = "Periodic law; Tables; Chemical elements", tableofcontents = "1. The periodic system: an overview \\ 2. Quantitative relationships among the elements and the origins of the periodic table \\ 3. Discoverers of the periodic system \\ 4. Mendeleev \\ 5. Prediction and accommodation: the acceptance of Mendeleev's periodic system \\ 6. The nucleus and the periodic table: radioactivity, atomic number, and isotopy \\ 7. The electron and chemical periodicity \\ 8. Electronic explanations of the periodic system developed by chemists \\ 9. Quantum mechanics and the periodic table \\ 10. Astrophysics, nucleosynthesis, and more chemistry", }