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@article{DBLP:journals/jcc/AddicoatFPI13,
author = {Matthew A. Addicoat and
Syou Fukuoka and
Alister J. Page and
Stephan Irle},
title = {Stochastic structure determination for conformationally flexible heterogenous
molecular clusters: Application to ionic liquids},
journal = {J. Comput. Chem.},
volume = {34},
number = {30},
pages = {2591--2600},
year = {2013},
url = {https://doi.org/10.1002/jcc.23420},
doi = {10.1002/JCC.23420},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AddicoatFPI13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AdhikariCDSNS13,
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 (\emph{N}-1) electron basis containing full
connected triple excitations in computing main and satellite ionization
potentials via fock-space coupled cluster approach},
journal = {J. Comput. Chem.},
volume = {34},
number = {15},
pages = {1291--1310},
year = {2013},
url = {https://doi.org/10.1002/jcc.23255},
doi = {10.1002/JCC.23255},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/AdhikariCDSNS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AdhikariCDSNS13a,
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. Comput. Chem.},
volume = {34},
number = {24},
pages = {2133},
year = {2013},
url = {https://doi.org/10.1002/jcc.23360},
doi = {10.1002/JCC.23360},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/AdhikariCDSNS13a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AnthopoulosGB13,
author = {Athanasios Anthopoulos and
Ian J. Grimstead and
Andrea Brancale},
title = {GPU-accelerated molecular mechanics computations},
journal = {J. Comput. Chem.},
volume = {34},
number = {26},
pages = {2249--2260},
year = {2013},
url = {https://doi.org/10.1002/jcc.23384},
doi = {10.1002/JCC.23384},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AnthopoulosGB13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Antol13,
author = {Ivana Antol},
title = {Photodeactivation paths in norbornadiene},
journal = {J. Comput. Chem.},
volume = {34},
number = {17},
pages = {1439--1445},
year = {2013},
url = {https://doi.org/10.1002/jcc.23270},
doi = {10.1002/JCC.23270},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Antol13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AntoniottiBBGG13,
author = {Paola Antoniotti and
Elena Bottizzo and
Stefano Borocci and
Maria Giordani and
Felice Grandinetti},
title = {Gas-phase reactions of SiH\emph{\({}_{\mbox{n}}\)}\({}^{\mbox{+}}\)
(n = 1, 2) with NF\({}_{\mbox{3}}\): {A} computational investigation
on the detailed mechanistic aspects {[J.} Comp. Chem. 33, 1918-1926]},
journal = {J. Comput. Chem.},
volume = {34},
number = {3},
pages = {257},
year = {2013},
url = {https://doi.org/10.1002/jcc.23120},
doi = {10.1002/JCC.23120},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/AntoniottiBBGG13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AstrayGMMM13,
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. Comput. Chem.},
volume = {34},
number = {5},
pages = {355--359},
year = {2013},
url = {https://doi.org/10.1002/jcc.23139},
doi = {10.1002/JCC.23139},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AstrayGMMM13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AvramopoulosRLP13,
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. Comput. Chem.},
volume = {34},
number = {17},
pages = {1446--1455},
year = {2013},
url = {https://doi.org/10.1002/jcc.23280},
doi = {10.1002/JCC.23280},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AvramopoulosRLP13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BachegaTABFW13,
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 = {GTKDynamo: {A} PyMOL plug-in for {QC/MM} hybrid potential simulations},
journal = {J. Comput. Chem.},
volume = {34},
number = {25},
pages = {2190--2196},
year = {2013},
url = {https://doi.org/10.1002/jcc.23346},
doi = {10.1002/JCC.23346},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BachegaTABFW13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaldoviCCCGP13,
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 V. Palii},
title = {{SIMPRE:} {A} software package to calculate crystal field parameters,
energy levels, and magnetic properties on mononuclear lanthanoid complexes
based on charge distributions},
journal = {J. Comput. Chem.},
volume = {34},
number = {22},
pages = {1961--1967},
year = {2013},
url = {https://doi.org/10.1002/jcc.23341},
doi = {10.1002/JCC.23341},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/BaldoviCCCGP13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaliusAMR13,
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 \emph{de
novo} design: Application to HIVgp41},
journal = {J. Comput. Chem.},
volume = {34},
number = {14},
pages = {1226--1240},
year = {2013},
url = {https://doi.org/10.1002/jcc.23245},
doi = {10.1002/JCC.23245},
timestamp = {Tue, 06 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BaliusAMR13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Baranowska-LaczkowskaBGPZ13,
author = {Angelika Baranowska{-}Laczkowska and
Wojciech Bartkowiak and
Robert W. G{\'{o}}ra and
Filip Pawlowski and
Robert Zalesny},
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. Comput. Chem.},
volume = {34},
number = {10},
pages = {819--826},
year = {2013},
url = {https://doi.org/10.1002/jcc.23197},
doi = {10.1002/JCC.23197},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Baranowska-LaczkowskaBGPZ13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Baranowska-LaczkowskaFZ13,
author = {Angelika Baranowska{-}Laczkowska and
Berta Fern{\'{a}}ndez and
Robert Zalesny},
title = {New basis sets for the evaluation of interaction-induced electric
properties in hydrogen-bonded complexes},
journal = {J. Comput. Chem.},
volume = {34},
number = {4},
pages = {275--283},
year = {2013},
url = {https://doi.org/10.1002/jcc.23124},
doi = {10.1002/JCC.23124},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Baranowska-LaczkowskaFZ13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Baranowska-LaczkowskaL13,
author = {Angelika Baranowska{-}Laczkowska and
Krzysztof Z. Laczkowski},
title = {The {ORP} basis set designed for optical rotation calculations},
journal = {J. Comput. Chem.},
volume = {34},
number = {23},
pages = {2006--2013},
year = {2013},
url = {https://doi.org/10.1002/jcc.23347},
doi = {10.1002/JCC.23347},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Baranowska-LaczkowskaL13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BarigyeMLTAPS13,
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. Comput. Chem.},
volume = {34},
number = {4},
pages = {259--274},
year = {2013},
url = {https://doi.org/10.1002/jcc.23123},
doi = {10.1002/JCC.23123},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BarigyeMLTAPS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BekerLDFS13,
author = {Wiktor Beker and
Karol M. Langner and
Edyta Dyguda{-}Kazimierowicz and
Mikolaj 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. Comput. Chem.},
volume = {34},
number = {21},
pages = {1797--1799},
year = {2013},
url = {https://doi.org/10.1002/jcc.23326},
doi = {10.1002/JCC.23326},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BekerLDFS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BhatiaMB13,
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. Comput. Chem.},
volume = {34},
number = {18},
pages = {1577--1588},
year = {2013},
url = {https://doi.org/10.1002/jcc.23293},
doi = {10.1002/JCC.23293},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BhatiaMB13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BilbreyKLA13,
author = {Jenna A. Bilbrey and
Arianna H. Kazez and
Jason Locklin and
Wesley D. Allen},
title = {Exact ligand cone angles},
journal = {J. Comput. Chem.},
volume = {34},
number = {14},
pages = {1189--1197},
year = {2013},
url = {https://doi.org/10.1002/jcc.23217},
doi = {10.1002/JCC.23217},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BilbreyKLA13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BoatengK13,
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. Comput. Chem.},
volume = {34},
number = {25},
pages = {2159--2167},
year = {2013},
url = {https://doi.org/10.1002/jcc.23371},
doi = {10.1002/JCC.23371},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/BoatengK13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BombleSPMC13,
author = {Laetitia Bomble and
Stephan N. Steinmann and
Nancy Perez{-}Peralta and
Gabriel Merino and
Cl{\'{e}}mence Corminboeuf},
title = {Bonding analysis of planar hypercoordinate atoms via the generalized
{BLW-LOL}},
journal = {J. Comput. Chem.},
volume = {34},
number = {26},
pages = {2242--2248},
year = {2013},
url = {https://doi.org/10.1002/jcc.23383},
doi = {10.1002/JCC.23383},
timestamp = {Fri, 12 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BombleSPMC13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BoomsmaFHBJTSAOVACBJLFH13,
author = {Wouter Boomsma and
Jes Frellsen and
Tim Harder and
Sandro Bottaro and
Kristoffer E. Johansson and
Pengfei Tian and
Kasper Stovgaard 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 = {{PHAISTOS:} {A} framework for Markov chain Monte Carlo simulation
and inference of protein structure},
journal = {J. Comput. Chem.},
volume = {34},
number = {19},
pages = {1697--1705},
year = {2013},
url = {https://doi.org/10.1002/jcc.23292},
doi = {10.1002/JCC.23292},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BoomsmaFHBJTSAOVACBJLFH13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BorkarPC13,
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. Comput. Chem.},
volume = {34},
number = {30},
pages = {2635--2646},
year = {2013},
url = {https://doi.org/10.1002/jcc.23436},
doi = {10.1002/JCC.23436},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BorkarPC13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BossonGR13,
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. Comput. Chem.},
volume = {34},
number = {6},
pages = {492--504},
year = {2013},
url = {https://doi.org/10.1002/jcc.23157},
doi = {10.1002/JCC.23157},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BossonGR13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BrasilDS13,
author = {Christiane Regina Soares Brasil and
Alexandre Cl{\'{a}}udio 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. Comput. Chem.},
volume = {34},
number = {20},
pages = {1719--1734},
year = {2013},
url = {https://doi.org/10.1002/jcc.23315},
doi = {10.1002/JCC.23315},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BrasilDS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BrooksEFS13,
author = {Charles L. Brooks III and
Masahiro Ehara and
Gernot Frenking and
Peter R. Schreiner},
title = {New paint and a new engine},
journal = {J. Comput. Chem.},
volume = {34},
number = {1},
pages = {1},
year = {2013},
url = {https://doi.org/10.1002/jcc.23187},
doi = {10.1002/JCC.23187},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BrooksEFS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BrovaretsH13,
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. Comput. Chem.},
volume = {34},
number = {30},
pages = {2577--2590},
year = {2013},
url = {https://doi.org/10.1002/jcc.23412},
doi = {10.1002/JCC.23412},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BrovaretsH13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BuenkerLZWYLQW13,
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. Comput. Chem.},
volume = {34},
number = {11},
pages = {928--937},
year = {2013},
url = {https://doi.org/10.1002/jcc.23215},
doi = {10.1002/JCC.23215},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BuenkerLZWYLQW13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BulikZBLKSARP13,
author = {Ireneusz W. Bulik and
Robert Zalesny 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. Comput. Chem.},
volume = {34},
number = {20},
pages = {1775--1784},
year = {2013},
url = {https://doi.org/10.1002/jcc.23316},
doi = {10.1002/JCC.23316},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BulikZBLKSARP13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BultinckDC13,
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. Comput. Chem.},
volume = {34},
number = {28},
pages = {2421--2429},
year = {2013},
url = {https://doi.org/10.1002/jcc.23405},
doi = {10.1002/JCC.23405},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BultinckDC13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BurgerC13,
author = {Steven K. Burger and
G. Andr{\'{e}}s Cisneros},
title = {Efficient optimization of van der Waals parameters from bulk properties},
journal = {J. Comput. Chem.},
volume = {34},
number = {27},
pages = {2313--2319},
year = {2013},
url = {https://doi.org/10.1002/jcc.23376},
doi = {10.1002/JCC.23376},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BurgerC13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BushnellG13,
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. Comput. Chem.},
volume = {34},
number = {2},
pages = {141--148},
year = {2013},
url = {https://doi.org/10.1002/jcc.23114},
doi = {10.1002/JCC.23114},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BushnellG13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CampanaM13,
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. Comput. Chem.},
volume = {34},
number = {29},
pages = {2502--2513},
year = {2013},
url = {https://doi.org/10.1002/jcc.23408},
doi = {10.1002/JCC.23408},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CampanaM13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Carbo-Dorca13,
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. Comput. Chem.},
volume = {34},
number = {9},
pages = {766--779},
year = {2013},
url = {https://doi.org/10.1002/jcc.23198},
doi = {10.1002/JCC.23198},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Carbo-Dorca13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CarvalhoLGL13,
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. Comput. Chem.},
volume = {34},
number = {20},
pages = {1707--1718},
year = {2013},
url = {https://doi.org/10.1002/jcc.23299},
doi = {10.1002/JCC.23299},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/CarvalhoLGL13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CarvalhoTR13,
author = {Alexandra T. P. Carvalho and
Ana F. S. Teixeira and
Maria Jo{\~{a}}o Ramos},
title = {Parameters for molecular dynamics simulations of iron-sulfur proteins},
journal = {J. Comput. Chem.},
volume = {34},
number = {18},
pages = {1540--1548},
year = {2013},
url = {https://doi.org/10.1002/jcc.23287},
doi = {10.1002/JCC.23287},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CarvalhoTR13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Casanova13,
author = {David Casanova},
title = {Efficient implementation of restricted active space configuration
interaction with the hole and particle approximation},
journal = {J. Comput. Chem.},
volume = {34},
number = {9},
pages = {720--730},
year = {2013},
url = {https://doi.org/10.1002/jcc.23188},
doi = {10.1002/JCC.23188},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Casanova13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CasanovaAFCA13,
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. Comput. Chem.},
volume = {34},
number = {15},
pages = {1321--1331},
year = {2013},
url = {https://doi.org/10.1002/jcc.23257},
doi = {10.1002/JCC.23257},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CasanovaAFCA13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CastroRC13,
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. Comput. Chem.},
volume = {34},
number = {15},
pages = {1283--1290},
year = {2013},
url = {https://doi.org/10.1002/jcc.23254},
doi = {10.1002/JCC.23254},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CastroRC13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CendicMD13,
author = {Marina Cendic and
Zoran D. Matovic and
Robert J. Deeth},
title = {Molecular modeling for Cu(II)-aminopolycarboxylate complexes: Structures,
conformational energies, and ligand binding affinities},
journal = {J. Comput. Chem.},
volume = {34},
number = {31},
pages = {2687--2696},
year = {2013},
url = {https://doi.org/10.1002/jcc.23437},
doi = {10.1002/JCC.23437},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CendicMD13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChangHCYC13,
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. Comput. Chem.},
volume = {34},
number = {9},
pages = {757--765},
year = {2013},
url = {https://doi.org/10.1002/jcc.23194},
doi = {10.1002/JCC.23194},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChangHCYC13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChangIKT13,
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. Comput. Chem.},
volume = {34},
number = {14},
pages = {1251--1257},
year = {2013},
url = {https://doi.org/10.1002/jcc.23250},
doi = {10.1002/JCC.23250},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChangIKT13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenJLLW13,
author = {Zhanghui Chen and
Xiangwei Jiang and
Jingbo Li and
Shu{-}Shen Li and
Linwang Wang},
title = {{PDECO:} Parallel differential evolution for clusters optimization},
journal = {J. Comput. Chem.},
volume = {34},
number = {12},
pages = {1046--1059},
year = {2013},
url = {https://doi.org/10.1002/jcc.23235},
doi = {10.1002/JCC.23235},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChenJLLW13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenY13,
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. Comput. Chem.},
volume = {34},
number = {27},
pages = {2400},
year = {2013},
url = {https://doi.org/10.1002/jcc.23411},
doi = {10.1002/JCC.23411},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChenY13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChiltonATSM13,
author = {Nicholas F. Chilton and
Russell P. Anderson and
Lincoln D. Turner and
Alessandro Soncini and
Keith S. Murray},
title = {{PHI:} {A} powerful new program for the analysis of anisotropic monomeric
and exchange-coupled polynuclear d- and f-block complexes},
journal = {J. Comput. Chem.},
volume = {34},
number = {13},
pages = {1164--1175},
year = {2013},
url = {https://doi.org/10.1002/jcc.23234},
doi = {10.1002/JCC.23234},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ChiltonATSM13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChitsazM13,
author = {Mohsen Chitsaz and
Stephen L. Mayo},
title = {{GRID:} {A} high-resolution protein structure refinement algorithm},
journal = {J. Comput. Chem.},
volume = {34},
number = {6},
pages = {445--450},
year = {2013},
url = {https://doi.org/10.1002/jcc.23151},
doi = {10.1002/JCC.23151},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChitsazM13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChoiGB13,
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. Comput. Chem.},
volume = {34},
number = {10},
pages = {879--891},
year = {2013},
url = {https://doi.org/10.1002/jcc.23213},
doi = {10.1002/JCC.23213},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChoiGB13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CoeTP13,
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. Comput. Chem.},
volume = {34},
number = {13},
pages = {1083--1093},
year = {2013},
url = {https://doi.org/10.1002/jcc.23211},
doi = {10.1002/JCC.23211},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CoeTP13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CombaMS13,
author = {Peter Comba and
Bodo Martin and
Avik Sanyal},
title = {An efficient fluctuating charge model for transition metal complexes},
journal = {J. Comput. Chem.},
volume = {34},
number = {18},
pages = {1598--1608},
year = {2013},
url = {https://doi.org/10.1002/jcc.23297},
doi = {10.1002/JCC.23297},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CombaMS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DaidoKT13,
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. Comput. Chem.},
volume = {34},
number = {28},
pages = {2403--2411},
year = {2013},
url = {https://doi.org/10.1002/jcc.23399},
doi = {10.1002/JCC.23399},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DaidoKT13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DardouriHOG13,
author = {Riadh Dardouri and
H{\'{e}}la Habli and
Brahim Oujia and
Florent Xavier Gad{\'{e}}a},
title = {\emph{Ab Initio} Diabatic energies and dipole moments of the electronic
states of RbLi molecule},
journal = {J. Comput. Chem.},
volume = {34},
number = {24},
pages = {2091--2099},
year = {2013},
url = {https://doi.org/10.1002/jcc.23363},
doi = {10.1002/JCC.23363},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DardouriHOG13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DeringerLSD13,
author = {Volker L. Deringer and
Marck Lumeij and
Ralf P. Stoffel and
Richard Dronskowski},
title = {\emph{Ab initio} study of the high-temperature phase transition in
crystalline GeO\({}_{\mbox{2}}\)},
journal = {J. Comput. Chem.},
volume = {34},
number = {27},
pages = {2320--2326},
year = {2013},
url = {https://doi.org/10.1002/jcc.23387},
doi = {10.1002/JCC.23387},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/DeringerLSD13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DhingraJ13,
author = {Priyanka Dhingra and
Bhyravabhotla Jayaram},
title = {A homology/\emph{ab initio} hybrid algorithm for sampling near-native
protein conformations},
journal = {J. Comput. Chem.},
volume = {34},
number = {22},
pages = {1925--1936},
year = {2013},
url = {https://doi.org/10.1002/jcc.23339},
doi = {10.1002/JCC.23339},
timestamp = {Tue, 29 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/DhingraJ13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DrujonC13,
author = {J. Drujon and
Yannick Carissan},
title = {Pseudopotentials for hybridized carbon atoms},
journal = {J. Comput. Chem.},
volume = {34},
number = {1},
pages = {49--59},
year = {2013},
url = {https://doi.org/10.1002/jcc.23104},
doi = {10.1002/JCC.23104},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DrujonC13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DuGBWL13,
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. Comput. Chem.},
volume = {34},
number = {23},
pages = {2032--2040},
year = {2013},
url = {https://doi.org/10.1002/jcc.23362},
doi = {10.1002/JCC.23362},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DuGBWL13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DuanGLJWS13,
author = {Yu{-}Ai Duan and
Yun Geng and
Hai{-}Bin Li and
Jun{-}Ling Jin and
Yong Wu and
Zhongmin Su},
title = {Theoretical characterization and design of small molecule donor material
containing naphthodithiophene central unit for efficient organic solar
cells},
journal = {J. Comput. Chem.},
volume = {34},
number = {19},
pages = {1611--1619},
year = {2013},
url = {https://doi.org/10.1002/jcc.23298},
doi = {10.1002/JCC.23298},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DuanGLJWS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EharaFAC13,
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. Comput. Chem.},
volume = {34},
number = {29},
pages = {2498--2501},
year = {2013},
url = {https://doi.org/10.1002/jcc.23423},
doi = {10.1002/JCC.23423},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/EharaFAC13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EisenbergJ13,
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. Comput. Chem.},
volume = {34},
number = {18},
pages = {1549--1560},
year = {2013},
url = {https://doi.org/10.1002/jcc.23288},
doi = {10.1002/JCC.23288},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EisenbergJ13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ElenewskiH13,
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. Comput. Chem.},
volume = {34},
number = {19},
pages = {1647--1660},
year = {2013},
url = {https://doi.org/10.1002/jcc.23311},
doi = {10.1002/JCC.23311},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ElenewskiH13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EllingsonSB13,
author = {Sally R. Ellingson and
Jeremy C. Smith and
J{\'{e}}r{\^{o}}me Baudry},
title = {VinaMPI: Facilitating multiple receptor high-throughput virtual docking
on high-performance computers},
journal = {J. Comput. Chem.},
volume = {34},
number = {25},
pages = {2212--2221},
year = {2013},
url = {https://doi.org/10.1002/jcc.23367},
doi = {10.1002/JCC.23367},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EllingsonSB13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EpifanovskyWKLZKMKDK13,
author = {Evgeny Epifanovsky and
Michael Wormit and
Tomasz Kus and
Arie Landau and
Dmitry Zuev and
Kirill Khistyaev and
Prashant Manohar and
Ilya Kaliman and
Andreas Dreuw and
Anna I. Krylov},
title = {New implementation of high-level correlated methods using a general
block tensor library for high-performance electronic structure calculations},
journal = {J. Comput. Chem.},
volume = {34},
number = {26},
pages = {2293--2309},
year = {2013},
url = {https://doi.org/10.1002/jcc.23377},
doi = {10.1002/JCC.23377},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EpifanovskyWKLZKMKDK13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ErbaFOD13,
author = {Alessandro Erba and
Matteo Ferrabone and
Roberto Orlando and
Roberto Dovesi},
title = {Accurate dynamical structure factors from \emph{ab initio} lattice
dynamics: The case of crystalline silicon},
journal = {J. Comput. Chem.},
volume = {34},
number = {5},
pages = {346--354},
year = {2013},
url = {https://doi.org/10.1002/jcc.23138},
doi = {10.1002/JCC.23138},
timestamp = {Wed, 15 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ErbaFOD13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EvarestovBK13,
author = {Robert A. Evarestov and
Andrei V. Bandura and
Dmitrii D. Kuruch},
title = {BaTiO\({}_{\mbox{3}}\)-based nanolayers and nanotubes: First-principles
calculations},
journal = {J. Comput. Chem.},
volume = {34},
number = {3},
pages = {175--186},
year = {2013},
url = {https://doi.org/10.1002/jcc.23115},
doi = {10.1002/JCC.23115},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EvarestovBK13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FalklofD13,
author = {Olle Falkl{\"{o}}f and
Bo Durbeej},
title = {Modeling of phytochrome absorption spectra},
journal = {J. Comput. Chem.},
volume = {34},
number = {16},
pages = {1363--1374},
year = {2013},
url = {https://doi.org/10.1002/jcc.23265},
doi = {10.1002/JCC.23265},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FalklofD13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FengXCTW13,
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. Comput. Chem.},
volume = {34},
number = {24},
pages = {2100--2120},
year = {2013},
url = {https://doi.org/10.1002/jcc.23364},
doi = {10.1002/JCC.23364},
timestamp = {Wed, 03 Feb 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/FengXCTW13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Ferenczy13,
author = {Gy{\"{o}}rgy G. Ferenczy},
title = {Calculation of wave-functions with frozen orbitals in mixed quantum
mechanics/molecular mechanics methods. Part I. Application of the
Huzinaga equation},
journal = {J. Comput. Chem.},
volume = {34},
number = {10},
pages = {854--861},
year = {2013},
url = {https://doi.org/10.1002/jcc.23210},
doi = {10.1002/JCC.23210},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Ferenczy13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Ferenczy13a,
author = {Gy{\"{o}}rgy G. Ferenczy},
title = {Calculation of wave-functions with frozen orbitals in mixed quantum
mechanics/molecular mechanics methods. {II.} Application of the local
basis equation},
journal = {J. Comput. Chem.},
volume = {34},
number = {10},
pages = {862--869},
year = {2013},
url = {https://doi.org/10.1002/jcc.23209},
doi = {10.1002/JCC.23209},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Ferenczy13a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Fomin13,
author = {Yu. D. Fomin},
title = {Molecular dynamics simulation of benzene in graphite and amorphous
carbon slit pores},
journal = {J. Comput. Chem.},
volume = {34},
number = {30},
pages = {2615--2624},
year = {2013},
url = {https://doi.org/10.1002/jcc.23429},
doi = {10.1002/JCC.23429},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Fomin13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FranchiniPV13,
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. Comput. Chem.},
volume = {34},
number = {21},
pages = {1819--1827},
year = {2013},
url = {https://doi.org/10.1002/jcc.23323},
doi = {10.1002/JCC.23323},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FranchiniPV13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GalanoA13,
author = {Annia Galano and
J. 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. Comput. Chem.},
volume = {34},
number = {28},
pages = {2430--2445},
year = {2013},
url = {https://doi.org/10.1002/jcc.23409},
doi = {10.1002/JCC.23409},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GalanoA13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GarateO13,
author = {Jos{\'{e}} Antonio Garate and
Chris Oostenbrink},
title = {Free-energy differences between states with different conformational
ensembles},
journal = {J. Comput. Chem.},
volume = {34},
number = {16},
pages = {1398--1408},
year = {2013},
url = {https://doi.org/10.1002/jcc.23276},
doi = {10.1002/JCC.23276},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GarateO13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GhoshKVFKSGKS13,
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. Comput. Chem.},
volume = {34},
number = {12},
pages = {1060--1070},
year = {2013},
url = {https://doi.org/10.1002/jcc.23223},
doi = {10.1002/JCC.23223},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/GhoshKVFKSGKS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GlendeningLW13,
author = {Eric D. Glendening and
Clark R. Landis and
Frank Weinhold},
title = {\emph{NBO 6.0}: Natural bond orbital analysis program},
journal = {J. Comput. Chem.},
volume = {34},
number = {16},
pages = {1429--1437},
year = {2013},
url = {https://doi.org/10.1002/jcc.23266},
doi = {10.1002/JCC.23266},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GlendeningLW13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GlendeningLW13a,
author = {Eric D. Glendening and
Clark R. Landis and
Frank Weinhold},
title = {Erratum: {NBO} 6.0: Natural bond orbital analysis program},
journal = {J. Comput. Chem.},
volume = {34},
number = {24},
pages = {2134},
year = {2013},
url = {https://doi.org/10.1002/jcc.23366},
doi = {10.1002/JCC.23366},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GlendeningLW13a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GotzSS13,
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 2D and 3D structures of Au\({}_{\mbox{10}}\)},
journal = {J. Comput. Chem.},
volume = {34},
number = {23},
pages = {1975--1981},
year = {2013},
url = {https://doi.org/10.1002/jcc.23338},
doi = {10.1002/JCC.23338},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GotzSS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GramaticaCPCK13,
author = {Paola Gramatica and
Nicola Chirico and
Ester Papa and
Stefano Cassani and
Simona Kovarich},
title = {{QSARINS:} {A} new software for the development, analysis, and validation
of {QSAR} {MLR} models},
journal = {J. Comput. Chem.},
volume = {34},
number = {24},
pages = {2121--2132},
year = {2013},
url = {https://doi.org/10.1002/jcc.23361},
doi = {10.1002/JCC.23361},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GramaticaCPCK13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GramaticaK013,
author = {Paola Gramatica and
Simona Kovarich and
Partha Pratim Roy},
title = {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. Comput. Chem.},
volume = {34},
number = {20},
pages = {1796},
year = {2013},
url = {https://doi.org/10.1002/jcc.23321},
doi = {10.1002/JCC.23321},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/GramaticaK013.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GrebnerPE13,
author = {Christoph Grebner and
Lukas P. Pason and
Bernd Engels},
title = {PathOpt - {A} global transition state search approach: Outline of
algorithm},
journal = {J. Comput. Chem.},
volume = {34},
number = {21},
pages = {1810--1818},
year = {2013},
url = {https://doi.org/10.1002/jcc.23307},
doi = {10.1002/JCC.23307},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GrebnerPE13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Grigoryan13,
author = {Gevorg Grigoryan},
title = {Absolute free energies of biomolecules from unperturbed ensembles},
journal = {J. Comput. Chem.},
volume = {34},
number = {31},
pages = {2726--2741},
year = {2013},
url = {https://doi.org/10.1002/jcc.23448},
doi = {10.1002/JCC.23448},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Grigoryan13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HagePHMG13,
author = {Krystel El Hage and
Jean{-}Philip Piquemal and
Zeina Hobaika and
Richard G. Maroun and
Nohad Gresh},
title = {Could an anisotropic molecular mechanics/dynamics potential account
for sigma hole effects in the complexes of halogenated compounds?},
journal = {J. Comput. Chem.},
volume = {34},
number = {13},
pages = {1125--1135},
year = {2013},
url = {https://doi.org/10.1002/jcc.23242},
doi = {10.1002/JCC.23242},
timestamp = {Tue, 29 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/HagePHMG13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HallNHR13,
author = {Vincent Austin Hall and
Anthony Nash and
Evor L. Hines and
Alison Rodger},
title = {Elucidating protein secondary structure with circular dichroism and
a neural network},
journal = {J. Comput. Chem.},
volume = {34},
number = {32},
pages = {2774--2786},
year = {2013},
url = {https://doi.org/10.1002/jcc.23456},
doi = {10.1002/JCC.23456},
timestamp = {Sat, 25 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HallNHR13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HaoYYZ13,
author = {Ge{-}Fei Hao and
Sheng{-}Gang Yang and
Guangfu Yang and
Chang{-}Guo Zhan},
title = {Computational gibberellin-binding channel discovery unraveling the
unexpected perception mechanism of hormone signal by gibberellin receptor},
journal = {J. Comput. Chem.},
volume = {34},
number = {24},
pages = {2055--2064},
year = {2013},
url = {https://doi.org/10.1002/jcc.23355},
doi = {10.1002/JCC.23355},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HaoYYZ13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HaranoRC13,
author = {Yuichi Harano and
Roland Roth and
Shuntaro Chiba},
title = {A morphometric approach for the accurate solvation thermodynamics
of proteins and ligands},
journal = {J. Comput. Chem.},
volume = {34},
number = {23},
pages = {1969--1974},
year = {2013},
url = {https://doi.org/10.1002/jcc.23348},
doi = {10.1002/JCC.23348},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HaranoRC13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HeLSWCY13,
author = {Yuye He and
Chin Yee Liew and
Nitin Sharma and
Sze Kwang Woo and
Yi Ting Chau and
Chun Wei Yap},
title = {PaDEL-DDPredictor: Open-source software for {PD-PK-T} prediction},
journal = {J. Comput. Chem.},
volume = {34},
number = {7},
pages = {604--610},
year = {2013},
url = {https://doi.org/10.1002/jcc.23173},
doi = {10.1002/JCC.23173},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HeLSWCY13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HePL13,
author = {Yi He and
Lidia Prieto and
Themis Lazaridis},
title = {Modeling peptide binding to anionic membrane pores},
journal = {J. Comput. Chem.},
volume = {34},
number = {17},
pages = {1463--1475},
year = {2013},
url = {https://doi.org/10.1002/jcc.23282},
doi = {10.1002/JCC.23282},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HePL13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Hellweg13,
author = {Arnim Hellweg},
title = {Heuristic control of kinetic energy in dynamic reaction coordinate
calculations},
journal = {J. Comput. Chem.},
volume = {34},
number = {21},
pages = {1835--1841},
year = {2013},
url = {https://doi.org/10.1002/jcc.23332},
doi = {10.1002/JCC.23332},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Hellweg13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HerbersLV13,
author = {Claudia R. Herbers and
Chunli Li and
Nico F. A. van der Vegt},
title = {Grand challenges in quantum-classical modeling of molecule-surface
interactions},
journal = {J. Comput. Chem.},
volume = {34},
number = {14},
pages = {1177--1188},
year = {2013},
url = {https://doi.org/10.1002/jcc.23247},
doi = {10.1002/JCC.23247},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HerbersLV13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Hernandez-RodriguezMLSMV13,
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. Comput. Chem.},
volume = {34},
number = {28},
pages = {2460--2471},
year = {2013},
url = {https://doi.org/10.1002/jcc.23414},
doi = {10.1002/JCC.23414},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Hernandez-RodriguezMLSMV13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Hill13,
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\emph{d} elements Y-Pd},
journal = {J. Comput. Chem.},
volume = {34},
number = {25},
pages = {2168--2177},
year = {2013},
url = {https://doi.org/10.1002/jcc.23372},
doi = {10.1002/JCC.23372},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Hill13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HischenhuberHTHSK13,
author = {Birgit Hischenhuber and
Hans Havlicek and
Jelena Todoric and
Sonja H{\"{o}}llrigl{-}Binder and
Wolfgang Schreiner and
Bernhard Knapp},
title = {Differential geometric analysis of alterations in {MH} {\(\alpha\)}-helices},
journal = {J. Comput. Chem.},
volume = {34},
number = {21},
pages = {1862--1879},
year = {2013},
url = {https://doi.org/10.1002/jcc.23328},
doi = {10.1002/JCC.23328},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HischenhuberHTHSK13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HischenhuberHTHSK13a,
author = {Birgit Hischenhuber and
Hans Havlicek and
Jelena Todoric and
Sonja H{\"{o}}llrigl{-}Binder and
Wolfgang Schreiner and
Bernhard Knapp},
title = {Corrigendum: Differential geometric analysis of alterations in {MH}
{\(\alpha\)}-helices},
journal = {J. Comput. Chem.},
volume = {34},
number = {32},
pages = {2834},
year = {2013},
url = {https://doi.org/10.1002/jcc.23453},
doi = {10.1002/JCC.23453},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HischenhuberHTHSK13a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HnykJ13,
author = {Drahom{\'{\i}}r Hnyk and
Elambalassery G. Jayasree},
title = {Cationic \emph{Closo}-carboranes 2. Do computed \({}^{\mbox{11}}\)B
and \({}^{\mbox{13}}\)C {NMR} chemical shifts support their experimental
availability?},
journal = {J. Comput. Chem.},
volume = {34},
number = {8},
pages = {656--661},
year = {2013},
url = {https://doi.org/10.1002/jcc.23176},
doi = {10.1002/JCC.23176},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HnykJ13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HomeyerG13,
author = {Nadine Homeyer and
Holger Gohlke},
title = {{FEW:} {A} workflow tool for free energy calculations of ligand binding},
journal = {J. Comput. Chem.},
volume = {34},
number = {11},
pages = {965--973},
year = {2013},
url = {https://doi.org/10.1002/jcc.23218},
doi = {10.1002/JCC.23218},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HomeyerG13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HoyvikJKJ13,
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. Comput. Chem.},
volume = {34},
number = {15},
pages = {1311--1320},
year = {2013},
url = {https://doi.org/10.1002/jcc.23256},
doi = {10.1002/JCC.23256},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/HoyvikJKJ13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HuangJ13,
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. Comput. Chem.},
volume = {34},
number = {25},
pages = {2135--2145},
year = {2013},
url = {https://doi.org/10.1002/jcc.23354},
doi = {10.1002/JCC.23354},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HuangJ13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HuangZ13,
author = {Sheng{-}You Huang and
Xiaoqin Zou},
title = {A nonredundant structure dataset for benchmarking protein-RNA computational
docking},
journal = {J. Comput. Chem.},
volume = {34},
number = {4},
pages = {311--318},
year = {2013},
url = {https://doi.org/10.1002/jcc.23149},
doi = {10.1002/JCC.23149},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HuangZ13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HyvikJJ13,
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. Comput. Chem.},
volume = {34},
number = {17},
pages = {1456--1462},
year = {2013},
url = {https://doi.org/10.1002/jcc.23281},
doi = {10.1002/JCC.23281},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HyvikJJ13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IllingworthCSMVCR13,
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 = {The statistical significance of selected sense-antisense peptide interactions
{[J.} Comp. Chem. 33, 1440-1447]},
journal = {J. Comput. Chem.},
volume = {34},
number = {3},
pages = {256},
year = {2013},
url = {https://doi.org/10.1002/jcc.23116},
doi = {10.1002/JCC.23116},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/IllingworthCSMVCR13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ImamuraKN13,
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. Comput. Chem.},
volume = {34},
number = {14},
pages = {1218--1225},
year = {2013},
url = {https://doi.org/10.1002/jcc.23243},
doi = {10.1002/JCC.23243},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ImamuraKN13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ImamuraSN13,
author = {Yutaka Imamura and
Jun Suzuki and
Hiromi Nakai},
title = {Kinetic energy decomposition scheme based on information theory},
journal = {J. Comput. Chem.},
volume = {34},
number = {32},
pages = {2787--2795},
year = {2013},
url = {https://doi.org/10.1002/jcc.23457},
doi = {10.1002/JCC.23457},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ImamuraSN13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/InuiSOBKN13,
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. Comput. Chem.},
volume = {34},
number = {27},
pages = {2345--2352},
year = {2013},
url = {https://doi.org/10.1002/jcc.23395},
doi = {10.1002/JCC.23395},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/InuiSOBKN13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IshikawaN13,
author = {Atsushi Ishikawa and
Hiroshi Nakatsuji},
title = {{XPS} of oxygen atoms on Ag(111) and Ag(110) surfaces: Accurate study
with {SAC/SAC-CI} combined with dipped adcluster model},
journal = {J. Comput. Chem.},
volume = {34},
number = {21},
pages = {1828--1834},
year = {2013},
url = {https://doi.org/10.1002/jcc.23324},
doi = {10.1002/JCC.23324},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IshikawaN13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ItohO13,
author = {Satoru G. Itoh and
Hisashi Okumura},
title = {Coulomb replica-exchange method: Handling electrostatic attractive
and repulsive forces for biomolecules},
journal = {J. Comput. Chem.},
volume = {34},
number = {8},
pages = {622--639},
year = {2013},
url = {https://doi.org/10.1002/jcc.23167},
doi = {10.1002/JCC.23167},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ItohO13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ItohO13a,
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. Comput. Chem.},
volume = {34},
number = {29},
pages = {2493--2497},
year = {2013},
url = {https://doi.org/10.1002/jcc.23402},
doi = {10.1002/JCC.23402},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ItohO13a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IypeHJNR13,
author = {Eldhose Iype and
Markus H{\"{u}}tter and
A. P. J. Jansen and
Silvia V. Nedea and
C. C. M. Rindt},
title = {Parameterization of a reactive force field using a monte carlo algorithm},
journal = {J. Comput. Chem.},
volume = {34},
number = {13},
pages = {1143--1154},
year = {2013},
url = {https://doi.org/10.1002/jcc.23246},
doi = {10.1002/JCC.23246},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IypeHJNR13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JakobtorweihenIS13,
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. Comput. Chem.},
volume = {34},
number = {15},
pages = {1332--1340},
year = {2013},
url = {https://doi.org/10.1002/jcc.23262},
doi = {10.1002/JCC.23262},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/JakobtorweihenIS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JambeckMLL13,
author = {Joakim P. M. J{\"{a}}mbeck and
Francesca Mocci and
Alexander Lyubartsev and
Aatto Laaksonen},
title = {Partial atomic charges and their impact on the free energy of solvation},
journal = {J. Comput. Chem.},
volume = {34},
number = {3},
pages = {187--197},
year = {2013},
url = {https://doi.org/10.1002/jcc.23117},
doi = {10.1002/JCC.23117},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JambeckMLL13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JenkinsHHHB13,
author = {David D. Jenkins and
Jason B. Harris and
Elizabeth E. Howell and
Robert J. Hinde and
J{\'{e}}r{\^{o}}me Baudry},
title = {{STAAR:} Statistical analysis of aromatic rings},
journal = {J. Comput. Chem.},
volume = {34},
number = {6},
pages = {518--522},
year = {2013},
url = {https://doi.org/10.1002/jcc.23164},
doi = {10.1002/JCC.23164},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JenkinsHHHB13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JinJHYH13,
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/MM} methods},
journal = {J. Comput. Chem.},
volume = {34},
number = {27},
pages = {2380--2388},
year = {2013},
url = {https://doi.org/10.1002/jcc.23401},
doi = {10.1002/JCC.23401},
timestamp = {Sun, 25 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JinJHYH13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JungMS13,
author = {Jaewoon Jung and
Takaharu Mori and
Yuji Sugita},
title = {Efficient lookup table using a linear function of inverse distance
squared},
journal = {J. Comput. Chem.},
volume = {34},
number = {28},
pages = {2412--2420},
year = {2013},
url = {https://doi.org/10.1002/jcc.23404},
doi = {10.1002/JCC.23404},
timestamp = {Thu, 23 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JungMS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KadamV13,
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. Comput. Chem.},
volume = {34},
number = {5},
pages = {394--404},
year = {2013},
url = {https://doi.org/10.1002/jcc.23158},
doi = {10.1002/JCC.23158},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KadamV13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KalimanS13,
author = {Ilya Kaliman and
Lyudmila V. Slipchenko},
title = {{LIBEFP:} {A} new parallel implementation of the effective fragment
potential method as a portable software library},
journal = {J. Comput. Chem.},
volume = {34},
number = {26},
pages = {2284--2292},
year = {2013},
url = {https://doi.org/10.1002/jcc.23375},
doi = {10.1002/JCC.23375},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KalimanS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KalyaanamoorthyC13,
author = {Subha Kalyaanamoorthy and
Yi{-}Ping Phoebe Chen},
title = {Ligand release mechanisms and channels in histone deacetylases},
journal = {J. Comput. Chem.},
volume = {34},
number = {26},
pages = {2270--2283},
year = {2013},
url = {https://doi.org/10.1002/jcc.23390},
doi = {10.1002/JCC.23390},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KalyaanamoorthyC13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KandathilFYKP13,
author = {Shaun M. Kandathil and
Timothy L. Fletcher and
Yongna Yuan and
Joshua D. 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. Comput. Chem.},
volume = {34},
number = {21},
pages = {1850--1861},
year = {2013},
url = {https://doi.org/10.1002/jcc.23333},
doi = {10.1002/JCC.23333},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KandathilFYKP13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KarSH13,
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. Comput. Chem.},
volume = {34},
number = {11},
pages = {958--964},
year = {2013},
url = {https://doi.org/10.1002/jcc.23222},
doi = {10.1002/JCC.23222},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KarSH13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KarSSH13,
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. Comput. Chem.},
volume = {34},
number = {27},
pages = {2353--2359},
year = {2013},
url = {https://doi.org/10.1002/jcc.23396},
doi = {10.1002/JCC.23396},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KarSSH13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KaushikC13,
author = {Ananth P. Kaushik and
Paulette Clancy},
title = {Solvent-driven symmetry of self-assembled nanocrystal superlattices
- {A} computational study},
journal = {J. Comput. Chem.},
volume = {34},
number = {7},
pages = {523--532},
year = {2013},
url = {https://doi.org/10.1002/jcc.23152},
doi = {10.1002/JCC.23152},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KaushikC13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KazaryanB13,
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. Comput. Chem.},
volume = {34},
number = {10},
pages = {870--878},
year = {2013},
url = {https://doi.org/10.1002/jcc.23212},
doi = {10.1002/JCC.23212},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KazaryanB13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KerberKRSF13,
author = {Torsten Kerber and
Rachel Nathaniel Kerber and
Xavier Rozanska and
Philippe Sautet and
Paul Fleurat{-}Lessard},
title = {{QMX:} {A} versatile environment for hybrid calculations applied to
the grafting of Al\({}_{\mbox{2}}\)Cl\({}_{\mbox{3}}\)Me\({}_{\mbox{3}}\)
on a silica surface},
journal = {J. Comput. Chem.},
volume = {34},
number = {13},
pages = {1155--1163},
year = {2013},
url = {https://doi.org/10.1002/jcc.23225},
doi = {10.1002/JCC.23225},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KerberKRSF13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KesslerDB13,
author = {Jir{\'{\i}} Kessler and
Martin Drac{\'{\i}}nsk{\'{y}} and
Petr Bour},
title = {Parallel variable selection of molecular dynamics clusters as a tool
for calculation of spectroscopic properties},
journal = {J. Comput. Chem.},
volume = {34},
number = {5},
pages = {366--371},
year = {2013},
url = {https://doi.org/10.1002/jcc.23143},
doi = {10.1002/JCC.23143},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KesslerDB13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KimPL13,
author = {Hyungjun Kim and
Joungwon Park and
Yoon Sup Lee},
title = {A protocol to evaluate one electron redox potential for iron complexes},
journal = {J. Comput. Chem.},
volume = {34},
number = {26},
pages = {2233--2241},
year = {2013},
url = {https://doi.org/10.1002/jcc.23380},
doi = {10.1002/JCC.23380},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KimPL13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KnightYB13,
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. Comput. Chem.},
volume = {34},
number = {11},
pages = {893--903},
year = {2013},
url = {https://doi.org/10.1002/jcc.23199},
doi = {10.1002/JCC.23199},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KnightYB13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KokuboTO13,
author = {Hironori Kokubo and
Toshimasa Tanaka and
Yuko Okamoto},
title = {Two-dimensional replica-exchange method for predicting protein-ligand
binding structures},
journal = {J. Comput. Chem.},
volume = {34},
number = {30},
pages = {2601--2614},
year = {2013},
url = {https://doi.org/10.1002/jcc.23427},
doi = {10.1002/JCC.23427},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KokuboTO13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KornobisKLJPLWK13,
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\({}_{\mbox{1}}\) state in methylcobalamin:
Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and {TD-DFT} calculations},
journal = {J. Comput. Chem.},
volume = {34},
number = {12},
pages = {987--1004},
year = {2013},
url = {https://doi.org/10.1002/jcc.23204},
doi = {10.1002/JCC.23204},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KornobisKLJPLWK13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KoukosG13,
author = {Panagiotis I. Koukos and
Nicholas M. Glykos},
title = {Grcarma: {A} fully automated task-oriented interface for the analysis
of molecular dynamics trajectories},
journal = {J. Comput. Chem.},
volume = {34},
number = {26},
pages = {2310--2312},
year = {2013},
url = {https://doi.org/10.1002/jcc.23381},
doi = {10.1002/JCC.23381},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KoukosG13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KovacevicS13,
author = {Goran Kovacevic and
Aleksandar Sabljic},
title = {Theoretical study on the mechanism and kinetics of addition of hydroxyl
radicals to fluorobenzene},
journal = {J. Comput. Chem.},
volume = {34},
number = {8},
pages = {646--655},
year = {2013},
url = {https://doi.org/10.1002/jcc.23175},
doi = {10.1002/JCC.23175},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KovacevicS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KozuchM13,
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. Comput. Chem.},
volume = {34},
number = {27},
pages = {2327--2344},
year = {2013},
url = {https://doi.org/10.1002/jcc.23391},
doi = {10.1002/JCC.23391},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KozuchM13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LarssonDH13,
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. Comput. Chem.},
volume = {34},
number = {25},
pages = {2178--2189},
year = {2013},
url = {https://doi.org/10.1002/jcc.23382},
doi = {10.1002/JCC.23382},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LarssonDH13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeeCPS13,
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. Comput. Chem.},
volume = {34},
number = {6},
pages = {429--444},
year = {2013},
url = {https://doi.org/10.1002/jcc.23150},
doi = {10.1002/JCC.23150},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeeCPS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeeK13,
author = {Han Myoung Lee and
Kwang S. Kim},
title = {Dynamics and structural changes of small water clusters on ionization},
journal = {J. Comput. Chem.},
volume = {34},
number = {18},
pages = {1589--1597},
year = {2013},
url = {https://doi.org/10.1002/jcc.23296},
doi = {10.1002/JCC.23296},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeeK13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeeL13,
author = {Yung{-}Ting Lee and
Jyh Shing Lin},
title = {\emph{Ab Initio} molecular dynamics study of ethylene adsorption onto
Si(001) surface: Short-time fourier transform analysis of structural
coordinate autocorrelation function},
journal = {J. Comput. Chem.},
volume = {34},
number = {31},
pages = {2697--2706},
year = {2013},
url = {https://doi.org/10.1002/jcc.23434},
doi = {10.1002/JCC.23434},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeeL13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiPLA13,
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. Comput. Chem.},
volume = {34},
number = {22},
pages = {1949--1960},
year = {2013},
url = {https://doi.org/10.1002/jcc.23340},
doi = {10.1002/JCC.23340},
timestamp = {Wed, 22 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LiPLA13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiPSSK13,
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. Comput. Chem.},
volume = {34},
number = {14},
pages = {1241--1250},
year = {2013},
url = {https://doi.org/10.1002/jcc.23248},
doi = {10.1002/JCC.23248},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiPSSK13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiYCMS13,
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\({}_{\mbox{2}}\)},
journal = {J. Comput. Chem.},
volume = {34},
number = {19},
pages = {1686--1696},
year = {2013},
url = {https://doi.org/10.1002/jcc.23310},
doi = {10.1002/JCC.23310},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiYCMS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiaoT13,
author = {Rong{-}Zhen Liao and
Walter Thiel},
title = {Convergence in the QM-only and {QM/MM} modeling of enzymatic reactions:
{A} case study for acetylene hydratase},
journal = {J. Comput. Chem.},
volume = {34},
number = {27},
pages = {2389--2397},
year = {2013},
url = {https://doi.org/10.1002/jcc.23403},
doi = {10.1002/JCC.23403},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiaoT13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LinG13,
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. Comput. Chem.},
volume = {34},
number = {5},
pages = {387--393},
year = {2013},
url = {https://doi.org/10.1002/jcc.23146},
doi = {10.1002/JCC.23146},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LinG13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LinG13a,
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. Comput. Chem.},
volume = {34},
number = {22},
pages = {1899--1906},
year = {2013},
url = {https://doi.org/10.1002/jcc.23331},
doi = {10.1002/JCC.23331},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LinG13a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LinG13b,
author = {Zhixiong Lin and
Wilfred F. van Gunsteren},
title = {Refinement of the application of the {GROMOS} 54A7 force field to
{\(\beta\)}-peptides},
journal = {J. Comput. Chem.},
volume = {34},
number = {32},
pages = {2796--2805},
year = {2013},
url = {https://doi.org/10.1002/jcc.23459},
doi = {10.1002/JCC.23459},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LinG13b.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuL13,
author = {Hongguang Liu and
Jin Yong Lee},
title = {Electric field assisted oxygen removal from the basal plane of the
graphitic material},
journal = {J. Comput. Chem.},
volume = {34},
number = {4},
pages = {305--310},
year = {2013},
url = {https://doi.org/10.1002/jcc.23131},
doi = {10.1002/JCC.23131},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuL13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuWZK13,
author = {Hongmei Liu and
Hongbo Wang and
Jianwei Zhao and
Manabu Kiguchi},
title = {Molecular rectification in triangularly shaped graphene nanoribbons},
journal = {J. Comput. Chem.},
volume = {34},
number = {5},
pages = {360--365},
year = {2013},
url = {https://doi.org/10.1002/jcc.23142},
doi = {10.1002/JCC.23142},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuWZK13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuZLC13,
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. Comput. Chem.},
volume = {34},
number = {2},
pages = {121--131},
year = {2013},
url = {https://doi.org/10.1002/jcc.23112},
doi = {10.1002/JCC.23112},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuZLC13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuZLZSY13,
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. Comput. Chem.},
volume = {34},
number = {1},
pages = {67--75},
year = {2013},
url = {https://doi.org/10.1002/jcc.23108},
doi = {10.1002/JCC.23108},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuZLZSY13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LopezRER13,
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. Comput. Chem.},
volume = {34},
number = {21},
pages = {1800--1809},
year = {2013},
url = {https://doi.org/10.1002/jcc.23306},
doi = {10.1002/JCC.23306},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LopezRER13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LuWD13,
author = {Ruifeng Lu and
Yunhui Wang and
Kaiming Deng},
title = {Quantum wave packet and quasiclassical trajectory studies of the reaction
H(\({}^{\mbox{2}}\)S) + CH(X\({}^{\mbox{2}}\){\(\Pi\)}; \emph{v} =
0, \emph{j} = 1) {\(\rightarrow\)} C(\({}^{\mbox{1}}\)D) + H\({}_{\mbox{2}}\)(X\({}^{\mbox{1}}\){\(\Sigma\)}g+):
Coriolis coupling effects and stereodynamics},
journal = {J. Comput. Chem.},
volume = {34},
number = {20},
pages = {1735--1742},
year = {2013},
url = {https://doi.org/10.1002/jcc.23309},
doi = {10.1002/JCC.23309},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LuWD13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MaCV13,
author = {Ning Ma and
Ying{-}Hua Chung and
Arjan van der Vaart},
title = {Free energy simulation of helical transitions},
journal = {J. Comput. Chem.},
volume = {34},
number = {8},
pages = {640--645},
year = {2013},
url = {https://doi.org/10.1002/jcc.23174},
doi = {10.1002/JCC.23174},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MaCV13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MachK13,
author = {Paul Mach and
Patrice Koehl},
title = {An analytical method for computing atomic contact areas in biomolecules},
journal = {J. Comput. Chem.},
volume = {34},
number = {2},
pages = {105--120},
year = {2013},
url = {https://doi.org/10.1002/jcc.23111},
doi = {10.1002/JCC.23111},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MachK13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MaintzDTD13,
author = {Stefan Maintz and
Volker L. Deringer and
Andre{\`{\i}} 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. Comput. Chem.},
volume = {34},
number = {29},
pages = {2557--2567},
year = {2013},
url = {https://doi.org/10.1002/jcc.23424},
doi = {10.1002/JCC.23424},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/MaintzDTD13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MalyszekK13,
author = {Pawel Malyszek and
Jacek Koput},
title = {Accurate \emph{Ab initio} potential energy surface and vibration-rotation
energy levels of hydrogen peroxide},
journal = {J. Comput. Chem.},
volume = {34},
number = {5},
pages = {337--345},
year = {2013},
url = {https://doi.org/10.1002/jcc.23137},
doi = {10.1002/JCC.23137},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MalyszekK13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Manz13,
author = {Thomas A. Manz},
title = {Comment on "Extending hirshfeld-i to bulk and periodic materials"},
journal = {J. Comput. Chem.},
volume = {34},
number = {5},
pages = {418--421},
year = {2013},
url = {https://doi.org/10.1002/jcc.23191},
doi = {10.1002/JCC.23191},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Manz13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MarquesP13,
author = {Jorge M. C. Marques and
Francisco Baptista Pereira},
title = {A detailed investigation on the global minimum structures of mixed
rare-gas clusters: Geometry, energetics, and site occupancy},
journal = {J. Comput. Chem.},
volume = {34},
number = {6},
pages = {505--517},
year = {2013},
url = {https://doi.org/10.1002/jcc.23161},
doi = {10.1002/JCC.23161},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MarquesP13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MartinsS13,
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. Comput. Chem.},
volume = {34},
number = {15},
pages = {1354--1362},
year = {2013},
url = {https://doi.org/10.1002/jcc.23264},
doi = {10.1002/JCC.23264},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MartinsS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MasellaBC13,
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. Comput. Chem.},
volume = {34},
number = {13},
pages = {1112--1124},
year = {2013},
url = {https://doi.org/10.1002/jcc.23237},
doi = {10.1002/JCC.23237},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MasellaBC13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MatsuiKOSS13,
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. Comput. Chem.},
volume = {34},
number = {1},
pages = {21--26},
year = {2013},
url = {https://doi.org/10.1002/jcc.23100},
doi = {10.1002/JCC.23100},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MatsuiKOSS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MayneSSTG13,
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. Comput. Chem.},
volume = {34},
number = {32},
pages = {2757--2770},
year = {2013},
url = {https://doi.org/10.1002/jcc.23422},
doi = {10.1002/JCC.23422},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MayneSSTG13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MerlotKHLARP13,
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. Comput. Chem.},
volume = {34},
number = {17},
pages = {1486--1496},
year = {2013},
url = {https://doi.org/10.1002/jcc.23284},
doi = {10.1002/JCC.23284},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MerlotKHLARP13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MinovskiPNS13,
author = {Nikola Minovski and
Andrej Perdih and
Marjana Novic and
Tomaz Solmajer},
title = {Cluster-based molecular docking study for \emph{in silico} identification
of novel 6-fluoroquinolones as potential inhibitors against \emph{mycobacterium
tuberculosis}},
journal = {J. Comput. Chem.},
volume = {34},
number = {9},
pages = {790--801},
year = {2013},
url = {https://doi.org/10.1002/jcc.23205},
doi = {10.1002/JCC.23205},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MinovskiPNS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Mitin13,
author = {Alexander V. Mitin},
title = {Polarization functions for the modified m6-31G basis sets for atoms
Ga through Kr},
journal = {J. Comput. Chem.},
volume = {34},
number = {23},
pages = {2014--2019},
year = {2013},
url = {https://doi.org/10.1002/jcc.23353},
doi = {10.1002/JCC.23353},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Mitin13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MoLYHB13,
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. Comput. Chem.},
volume = {34},
number = {29},
pages = {2537--2547},
year = {2013},
url = {https://doi.org/10.1002/jcc.23417},
doi = {10.1002/JCC.23417},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MoLYHB13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MohammedLC13,
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. Comput. Chem.},
volume = {34},
number = {17},
pages = {1497--1507},
year = {2013},
url = {https://doi.org/10.1002/jcc.23285},
doi = {10.1002/JCC.23285},
timestamp = {Thu, 18 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MohammedLC13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MooreKBMM13,
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. Comput. Chem.},
volume = {34},
number = {22},
pages = {1881--1889},
year = {2013},
url = {https://doi.org/10.1002/jcc.23330},
doi = {10.1002/JCC.23330},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/MooreKBMM13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MorishitaIOM13,
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. Comput. Chem.},
volume = {34},
number = {16},
pages = {1375--1384},
year = {2013},
url = {https://doi.org/10.1002/jcc.23267},
doi = {10.1002/JCC.23267},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MorishitaIOM13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NeogiC13,
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. Comput. Chem.},
volume = {34},
number = {6},
pages = {471--491},
year = {2013},
url = {https://doi.org/10.1002/jcc.23156},
doi = {10.1002/JCC.23156},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NeogiC13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NeumannDLW13,
author = {Tobias Neumann and
Denis Danilov and
Christian Lennartz and
Wolfgang Wenzel},
title = {Modeling disordered morphologies in organic semiconductors},
journal = {J. Comput. Chem.},
volume = {34},
number = {31},
pages = {2716--2725},
year = {2013},
url = {https://doi.org/10.1002/jcc.23445},
doi = {10.1002/JCC.23445},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/NeumannDLW13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NgMLD13,
author = {Maggie Ng and
Daniel K. W. Mok and
Edmond P. F. Lee and
John M. Dyke},
title = {Rate coefficients of the CF\({}_{\mbox{3}}\)CHFCF\({}_{\mbox{3}}\)
+ {H} {\(\rightarrow\)} CF\({}_{\mbox{3}}\)CFCF\({}_{\mbox{3}}\) +
H\({}_{\mbox{2}}\) reaction at different temperatures calculated by
transition state theory with \emph{ab initio} and {DFT} reaction paths},
journal = {J. Comput. Chem.},
volume = {34},
number = {7},
pages = {545--557},
year = {2013},
url = {https://doi.org/10.1002/jcc.23163},
doi = {10.1002/JCC.23163},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NgMLD13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NickersonFPD13,
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. Comput. Chem.},
volume = {34},
number = {31},
pages = {2707--2715},
year = {2013},
url = {https://doi.org/10.1002/jcc.23443},
doi = {10.1002/JCC.23443},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NickersonFPD13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NicoliniFGBC13,
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. Comput. Chem.},
volume = {34},
number = {18},
pages = {1561--1576},
year = {2013},
url = {https://doi.org/10.1002/jcc.23286},
doi = {10.1002/JCC.23286},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NicoliniFGBC13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Nizovtsev13,
author = {Anton S. Nizovtsev},
title = {Activation of {C-H} bond in methane by Pd atom from the bonding evolution
theory perspective},
journal = {J. Comput. Chem.},
volume = {34},
number = {22},
pages = {1917--1924},
year = {2013},
url = {https://doi.org/10.1002/jcc.23345},
doi = {10.1002/JCC.23345},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Nizovtsev13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NowosielskiHKKD13,
author = {Marcin Nowosielski and
Marcin Hoffmann and
Aneta Kuron and
Malgorzata Korycka{-}Machala and
Jaroslaw Dziadek},
title = {The {MM2QM} tool for combining docking, molecular dynamics, molecular
mechanics, and quantum mechanics},
journal = {J. Comput. Chem.},
volume = {34},
number = {9},
pages = {750--756},
year = {2013},
url = {https://doi.org/10.1002/jcc.23192},
doi = {10.1002/JCC.23192},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NowosielskiHKKD13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NunesPP13,
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. Comput. Chem.},
volume = {34},
number = {14},
pages = {1198--1209},
year = {2013},
url = {https://doi.org/10.1002/jcc.23238},
doi = {10.1002/JCC.23238},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NunesPP13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OlsonL13,
author = {Mark A. Olson and
Michael S. Lee},
title = {Application of replica exchange umbrella sampling to protein structure
refinement of nontemplate models},
journal = {J. Comput. Chem.},
volume = {34},
number = {20},
pages = {1785--1793},
year = {2013},
url = {https://doi.org/10.1002/jcc.23325},
doi = {10.1002/JCC.23325},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OlsonL13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OuyangZSGLK13,
author = {Xuchang Ouyang and
Shuo Zhou and
Chinh Tran To Su and
Zemei Ge and
Runtao Li and
Chee Keong Kwoh},
title = {CovalentDock: Automated covalent docking with parameterized covalent
linkage energy estimation and molecular geometry constraints},
journal = {J. Comput. Chem.},
volume = {34},
number = {4},
pages = {326--336},
year = {2013},
url = {https://doi.org/10.1002/jcc.23136},
doi = {10.1002/JCC.23136},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OuyangZSGLK13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PacificiVLLC13,
author = {Leonardo Pacifici and
Marco Verdicchio and
Noelia Faginas Lago and
Andrea Lombardi and
Alessandro Costantini},
title = {A high-level \emph{ab initio} study of the N\({}_{\mbox{2}}\) + N\({}_{\mbox{2}}\)
reaction channel},
journal = {J. Comput. Chem.},
volume = {34},
number = {31},
pages = {2668--2676},
year = {2013},
url = {https://doi.org/10.1002/jcc.23415},
doi = {10.1002/JCC.23415},
timestamp = {Sun, 25 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PacificiVLLC13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PangHC13,
author = {Xueqin Pang and
Ke{-}Li 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. Comput. Chem.},
volume = {34},
number = {19},
pages = {1620--1635},
year = {2013},
url = {https://doi.org/10.1002/jcc.23305},
doi = {10.1002/JCC.23305},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PangHC13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PapeHDH13,
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. Comput. Chem.},
volume = {34},
number = {1},
pages = {10--20},
year = {2013},
url = {https://doi.org/10.1002/jcc.23099},
doi = {10.1002/JCC.23099},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PapeHDH13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PeintingerOB13,
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. Comput. Chem.},
volume = {34},
number = {6},
pages = {451--459},
year = {2013},
url = {https://doi.org/10.1002/jcc.23153},
doi = {10.1002/JCC.23153},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PeintingerOB13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PerrinNI13,
author = {Bradley Scott Perrin Jr. and
Shuqiang Niu and
Toshiko Ichiye},
title = {Calculating standard reduction potentials of [4Fe-4S] proteins},
journal = {J. Comput. Chem.},
volume = {34},
number = {7},
pages = {576--582},
year = {2013},
url = {https://doi.org/10.1002/jcc.23169},
doi = {10.1002/JCC.23169},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PerrinNI13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PflegerRSG13,
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. Comput. Chem.},
volume = {34},
number = {3},
pages = {220--233},
year = {2013},
url = {https://doi.org/10.1002/jcc.23122},
doi = {10.1002/JCC.23122},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PflegerRSG13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PiekosM13,
author = {Lukasz Piekos and
Mariusz Pawel Mitoraj},
title = {Theoretical description of dihydrogen/hydride and trihydride molybdocene
complexes: An insight from static and molecular dynamics simulations},
journal = {J. Comput. Chem.},
volume = {34},
number = {4},
pages = {294--304},
year = {2013},
url = {https://doi.org/10.1002/jcc.23129},
doi = {10.1002/JCC.23129},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PiekosM13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PierreCOD13,
author = {Marco De La Pierre and
C{\'{e}}dric Carteret and
Roberto Orlando and
Roberto Dovesi},
title = {Use of \emph{ab initio} methods for the interpretation of the experimental
{IR} reflectance spectra of crystalline compounds},
journal = {J. Comput. Chem.},
volume = {34},
number = {17},
pages = {1476--1485},
year = {2013},
url = {https://doi.org/10.1002/jcc.23283},
doi = {10.1002/JCC.23283},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/PierreCOD13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PinskyZBA13,
author = {Mark Pinsky and
Amir Zait and
Maayan Bonjack and
David Avnir},
title = {Continuous symmetry analyses: \emph{C}\({}_{\mbox{\emph{nv}}}\) and
\emph{D}\({}_{\mbox{\emph{n}}}\) measures of molecules, complexes,
and proteins},
journal = {J. Comput. Chem.},
volume = {34},
number = {1},
pages = {2--9},
year = {2013},
url = {https://doi.org/10.1002/jcc.23092},
doi = {10.1002/JCC.23092},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PinskyZBA13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PipekN13,
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. Comput. Chem.},
volume = {34},
number = {6},
pages = {460--465},
year = {2013},
url = {https://doi.org/10.1002/jcc.23154},
doi = {10.1002/JCC.23154},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PipekN13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Polestshuk13,
author = {Pavel M. Polestshuk},
title = {Accurate integration over atomic regions bounded by zero-flux surfaces},
journal = {J. Comput. Chem.},
volume = {34},
number = {3},
pages = {206--219},
year = {2013},
url = {https://doi.org/10.1002/jcc.23121},
doi = {10.1002/JCC.23121},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Polestshuk13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PolydoridesS13,
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. Comput. Chem.},
volume = {34},
number = {31},
pages = {2742--2756},
year = {2013},
url = {https://doi.org/10.1002/jcc.23450},
doi = {10.1002/JCC.23450},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PolydoridesS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PopovVZ13,
author = {Alexander V. Popov and
Yury N. Vorobjev and
Dmitry O. Zharkov},
title = {{MDTRA:} {A} molecular dynamics trajectory analyzer with a graphical
user interface},
journal = {J. Comput. Chem.},
volume = {34},
number = {4},
pages = {319--325},
year = {2013},
url = {https://doi.org/10.1002/jcc.23135},
doi = {10.1002/JCC.23135},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PopovVZ13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PortaJ13,
author = {Josep M. Porta and
Leonard Jaillet},
title = {Exploring the energy landscapes of flexible molecular loops using
higher-dimensional continuation},
journal = {J. Comput. Chem.},
volume = {34},
number = {3},
pages = {234--244},
year = {2013},
url = {https://doi.org/10.1002/jcc.23128},
doi = {10.1002/JCC.23128},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PortaJ13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Pyykko13,
author = {Pekka Pyykk{\"{o}}},
title = {The {RTAM} electronic bibliography, version 17.0, on relativistic
theory of atoms and molecules},
journal = {J. Comput. Chem.},
volume = {34},
number = {31},
pages = {2667},
year = {2013},
url = {https://doi.org/10.1002/jcc.23454},
doi = {10.1002/JCC.23454},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Pyykko13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RaiB13,
author = {Brajesh K. Rai and
Gregory A. Bakken},
title = {Fast and accurate generation of \emph{ab initio} quality atomic charges
using nonparametric statistical regression},
journal = {J. Comput. Chem.},
volume = {34},
number = {19},
pages = {1661--1671},
year = {2013},
url = {https://doi.org/10.1002/jcc.23308},
doi = {10.1002/JCC.23308},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RaiB13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Randic13,
author = {Milan Randic},
title = {Very efficient search for nucleotide alignments},
journal = {J. Comput. Chem.},
volume = {34},
number = {2},
pages = {77--82},
year = {2013},
url = {https://doi.org/10.1002/jcc.23105},
doi = {10.1002/JCC.23105},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Randic13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RandicNP13,
author = {Milan Randic and
Marjana Novic and
Dejan Plavsic},
title = {Common vertex matrix: {A} novel characterization of molecular graphs
by counting},
journal = {J. Comput. Chem.},
volume = {34},
number = {16},
pages = {1409--1419},
year = {2013},
url = {https://doi.org/10.1002/jcc.23300},
doi = {10.1002/JCC.23300},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RandicNP13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RandicNVP13,
author = {Milan Randic and
Marjana Novic and
Marjan Vracko and
Dejan Plavsic},
title = {On the centrality of vertices of molecular graphs},
journal = {J. Comput. Chem.},
volume = {34},
number = {29},
pages = {2514--2523},
year = {2013},
url = {https://doi.org/10.1002/jcc.23413},
doi = {10.1002/JCC.23413},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RandicNVP13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RaoZGFMX13,
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. Comput. Chem.},
volume = {34},
number = {19},
pages = {1636--1646},
year = {2013},
url = {https://doi.org/10.1002/jcc.23303},
doi = {10.1002/JCC.23303},
timestamp = {Wed, 04 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RaoZGFMX13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Rayne13,
author = {Sierra Rayne},
title = {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. Comput. Chem.},
volume = {34},
number = {20},
pages = {1794--1795},
year = {2013},
url = {https://doi.org/10.1002/jcc.23322},
doi = {10.1002/JCC.23322},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Rayne13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RealTSMV13,
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. Comput. Chem.},
volume = {34},
number = {9},
pages = {707--719},
year = {2013},
url = {https://doi.org/10.1002/jcc.23184},
doi = {10.1002/JCC.23184},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RealTSMV13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RemyaS13,
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 gaussian09},
journal = {J. Comput. Chem.},
volume = {34},
number = {15},
pages = {1341--1353},
year = {2013},
url = {https://doi.org/10.1002/jcc.23263},
doi = {10.1002/JCC.23263},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RemyaS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RenCMWFLHLZWXY13,
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. Comput. Chem.},
volume = {34},
number = {12},
pages = {1005--1012},
year = {2013},
url = {https://doi.org/10.1002/jcc.23221},
doi = {10.1002/JCC.23221},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RenCMWFLHLZWXY13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RenWRLWL13,
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\({}_{\mbox{N}}\)2@N
and S\({}_{\mbox{N}}\)2@C reactions},
journal = {J. Comput. Chem.},
volume = {34},
number = {23},
pages = {1997--2005},
year = {2013},
url = {https://doi.org/10.1002/jcc.23356},
doi = {10.1002/JCC.23356},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RenWRLWL13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Rey-VillaverdeCFF13,
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\emph{\({}_{\mbox{n}}\)}P
Systems \emph{n} = 1-3},
journal = {J. Comput. Chem.},
volume = {34},
number = {23},
pages = {2020--2031},
year = {2013},
url = {https://doi.org/10.1002/jcc.23357},
doi = {10.1002/JCC.23357},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Rey-VillaverdeCFF13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RiceB13,
author = {Betsy M. Rice and
Edward F. C. Byrd},
title = {Evaluation of electrostatic descriptors for predicting crystalline
density},
journal = {J. Comput. Chem.},
volume = {34},
number = {25},
pages = {2146--2151},
year = {2013},
url = {https://doi.org/10.1002/jcc.23369},
doi = {10.1002/JCC.23369},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RiceB13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RobertsSL13,
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. Comput. Chem.},
volume = {34},
number = {3},
pages = {245--255},
year = {2013},
url = {https://doi.org/10.1002/jcc.23130},
doi = {10.1002/JCC.23130},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/RobertsSL13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RobertsTPPE13,
author = {Victoria A. Roberts and
Elaine E. Thompson and
Michael E. Pique and
Martin S. Perez and
Lynn F. Ten Eyck},
title = {{DOT2:} Macromolecular docking with improved biophysical models},
journal = {J. Comput. Chem.},
volume = {34},
number = {20},
pages = {1743--1758},
year = {2013},
url = {https://doi.org/10.1002/jcc.23304},
doi = {10.1002/JCC.23304},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RobertsTPPE13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Robinson13,
author = {David Robinson},
title = {Splitting multiple bonds: {A} comparison of methodologies on the accuracy
of bond dissociation energies},
journal = {J. Comput. Chem.},
volume = {34},
number = {30},
pages = {2625--2634},
year = {2013},
url = {https://doi.org/10.1002/jcc.23433},
doi = {10.1002/JCC.23433},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Robinson13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Rodriguez13,
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. Comput. Chem.},
volume = {34},
number = {8},
pages = {681--686},
year = {2013},
url = {https://doi.org/10.1002/jcc.23180},
doi = {10.1002/JCC.23180},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Rodriguez13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RoganVVK13,
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. Comput. Chem.},
volume = {34},
number = {29},
pages = {2548--2556},
year = {2013},
url = {https://doi.org/10.1002/jcc.23419},
doi = {10.1002/JCC.23419},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RoganVVK13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RohrmullerHWS13,
author = {Martin Rohrm{\"{u}}ller and
Sonja Herres{-}Pawlis and
Matthias Witte and
Wolf Gero Schmidt},
title = {Bis-{\(\mu\)}-oxo and {\(\mu\)}-{\(\eta\)}\({}^{\mbox{2}}\): {\(\eta\)}\({}^{\mbox{2}}\)-peroxo
dicopper complexes studied within (time-dependent) density-functional
and many-body perturbation theory},
journal = {J. Comput. Chem.},
volume = {34},
number = {12},
pages = {1035--1045},
year = {2013},
url = {https://doi.org/10.1002/jcc.23230},
doi = {10.1002/JCC.23230},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RohrmullerHWS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RoyCMOKD13,
author = {Kunal Roy and
Pratim Chakraborty and
Indrani Mitra and
Probir Kumar Ojha and
Supratik Kar and
Rudra Narayan Das},
title = {Some case studies on application of "\emph{r}\({}_{\mbox{\emph{m}}}\)\({}^{\mbox{2}}\)"
metrics for judging quality of quantitative structure-activity relationship
predictions: Emphasis on scaling of response data},
journal = {J. Comput. Chem.},
volume = {34},
number = {12},
pages = {1071--1082},
year = {2013},
url = {https://doi.org/10.1002/jcc.23231},
doi = {10.1002/JCC.23231},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RoyCMOKD13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RuiterBO13,
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. Comput. Chem.},
volume = {34},
number = {12},
pages = {1024--1034},
year = {2013},
url = {https://doi.org/10.1002/jcc.23229},
doi = {10.1002/JCC.23229},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RuiterBO13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RybkinEH13,
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. Comput. Chem.},
volume = {34},
number = {21},
pages = {1842--1849},
year = {2013},
url = {https://doi.org/10.1002/jcc.23327},
doi = {10.1002/JCC.23327},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RybkinEH13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RybkinSBRKHU13,
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. Comput. Chem.},
volume = {34},
number = {7},
pages = {533--544},
year = {2013},
url = {https://doi.org/10.1002/jcc.23162},
doi = {10.1002/JCC.23162},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RybkinSBRKHU13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SahaBR13,
author = {Soumen Saha and
Rituparna Bhattacharjee and
Ram Kinkar Roy},
title = {Hardness potential derivatives and their relation to fukui indices},
journal = {J. Comput. Chem.},
volume = {34},
number = {8},
pages = {662--672},
year = {2013},
url = {https://doi.org/10.1002/jcc.23177},
doi = {10.1002/JCC.23177},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SahaBR13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SahuSPMD13,
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. Comput. Chem.},
volume = {34},
number = {22},
pages = {1907--1916},
year = {2013},
url = {https://doi.org/10.1002/jcc.23335},
doi = {10.1002/JCC.23335},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SahuSPMD13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SamsonyukS13,
author = {Andriy Samsonyuk and
Christoph Scheurer},
title = {Configuration space partitioning and matrix buildup scaling for the
vibrational configuration interaction method},
journal = {J. Comput. Chem.},
volume = {34},
number = {1},
pages = {27--37},
year = {2013},
url = {https://doi.org/10.1002/jcc.23101},
doi = {10.1002/JCC.23101},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SamsonyukS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SantosASL13,
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. Comput. Chem.},
volume = {34},
number = {8},
pages = {611--621},
year = {2013},
url = {https://doi.org/10.1002/jcc.23166},
doi = {10.1002/JCC.23166},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SantosASL13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ScemamaCOJ13,
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. Comput. Chem.},
volume = {34},
number = {11},
pages = {938--951},
year = {2013},
url = {https://doi.org/10.1002/jcc.23216},
doi = {10.1002/JCC.23216},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ScemamaCOJ13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchildP13,
author = {Axel Schild and
Beate Paulus},
title = {Multireference calculations for ring inversion and double bond shifting
in cyclooctatetraene},
journal = {J. Comput. Chem.},
volume = {34},
number = {16},
pages = {1393--1397},
year = {2013},
url = {https://doi.org/10.1002/jcc.23273},
doi = {10.1002/JCC.23273},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchildP13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Schmidling13,
author = {David Schmidling},
title = {A new set of bending \emph{T\({}_{\mbox{d}}\)} symmetry coordinates
for MX\({}_{\mbox{4}}\) molecules},
journal = {J. Comput. Chem.},
volume = {34},
number = {32},
pages = {2771--2773},
year = {2013},
url = {https://doi.org/10.1002/jcc.23447},
doi = {10.1002/JCC.23447},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Schmidling13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchumannA13,
author = {Marcel Schumann and
Roger S. Armen},
title = {Systematic and efficient side chain optimization for molecular docking
using a cheapest-path procedure},
journal = {J. Comput. Chem.},
volume = {34},
number = {14},
pages = {1258--1269},
year = {2013},
url = {https://doi.org/10.1002/jcc.23251},
doi = {10.1002/JCC.23251},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchumannA13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchuttS13,
author = {Ole Sch{\"{u}}tt and
Daniel Sebastiani},
title = {Spectroscopic fingerprints of toroidal nuclear quantum delocalization
via \emph{Ab Initio} path integral simulations},
journal = {J. Comput. Chem.},
volume = {34},
number = {10},
pages = {827--835},
year = {2013},
url = {https://doi.org/10.1002/jcc.23206},
doi = {10.1002/JCC.23206},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchuttS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchwerdtfegerWA13,
author = {Peter Schwerdtfeger and
Lukas Wirz and
James Avery},
title = {Program \emph{fullerene} - a software package for constructing and
analyzing structures of regular fullerenes},
journal = {J. Comput. Chem.},
volume = {34},
number = {17},
pages = {1508--1526},
year = {2013},
url = {https://doi.org/10.1002/jcc.23278},
doi = {10.1002/JCC.23278},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchwerdtfegerWA13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShimZBM13,
author = {Jihyun Shim and
Xiao Zhu and
Robert B. Best and
Alexander D. MacKerell Jr.},
title = {(Ala)\({}_{\mbox{4}}\)-X-(Ala)\({}_{\mbox{4}}\) as a model system
for the optimization of the {\(\chi\)}\({}_{\mbox{1}}\) and {\(\chi\)}\({}_{\mbox{2}}\)
amino acid side-chain dihedral empirical force field parameters},
journal = {J. Comput. Chem.},
volume = {34},
number = {7},
pages = {593--603},
year = {2013},
url = {https://doi.org/10.1002/jcc.23178},
doi = {10.1002/JCC.23178},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShimZBM13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShinKKS13,
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. Comput. Chem.},
volume = {34},
number = {30},
pages = {2647--2656},
year = {2013},
url = {https://doi.org/10.1002/jcc.23438},
doi = {10.1002/JCC.23438},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShinKKS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShkurtiOMFA13,
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. Comput. Chem.},
volume = {34},
number = {10},
pages = {803--818},
year = {2013},
url = {https://doi.org/10.1002/jcc.23183},
doi = {10.1002/JCC.23183},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShkurtiOMFA13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SimonsonGMBLAPSDA13,
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. Comput. Chem.},
volume = {34},
number = {28},
pages = {2472--2484},
year = {2013},
url = {https://doi.org/10.1002/jcc.23418},
doi = {10.1002/JCC.23418},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SimonsonGMBLAPSDA13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SimonsonS13,
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. Comput. Chem.},
volume = {34},
number = {10},
pages = {836--846},
year = {2013},
url = {https://doi.org/10.1002/jcc.23207},
doi = {10.1002/JCC.23207},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SimonsonS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SinghT13,
author = {Raman K. Singh and
Takao Tsuneda},
title = {Reaction energetics on long-range corrected density functional theory:
Diels-Alder reactions},
journal = {J. Comput. Chem.},
volume = {34},
number = {5},
pages = {379--386},
year = {2013},
url = {https://doi.org/10.1002/jcc.23145},
doi = {10.1002/JCC.23145},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SinghT13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SmithHLHM13,
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. Comput. Chem.},
volume = {34},
number = {7},
pages = {558--565},
year = {2013},
url = {https://doi.org/10.1002/jcc.23165},
doi = {10.1002/JCC.23165},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SmithHLHM13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SongCSW13,
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. Comput. Chem.},
volume = {34},
number = {1},
pages = {38--48},
year = {2013},
url = {https://doi.org/10.1002/jcc.23103},
doi = {10.1002/JCC.23103},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SongCSW13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SousaPRCFR13,
author = {S{\'{e}}rgio Filipe Sousa and
Gaspar R. P. Pinto and
Ant{\'{o}}nio J. M. Ribeiro and
Jo{\~{a}}o T. S. Coimbra and
Pedro Alexandrino 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. Comput. Chem.},
volume = {34},
number = {24},
pages = {2079--2090},
year = {2013},
url = {https://doi.org/10.1002/jcc.23349},
doi = {10.1002/JCC.23349},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SousaPRCFR13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SpillBN13,
author = {Yannick G. Spill and
Guillaume Bouvier and
Michael Nilges},
title = {A convective replica-exchange method for sampling new energy basins},
journal = {J. Comput. Chem.},
volume = {34},
number = {2},
pages = {132--140},
year = {2013},
url = {https://doi.org/10.1002/jcc.23113},
doi = {10.1002/JCC.23113},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SpillBN13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SpillBN13a,
author = {Yannick G. Spill and
Guillaume Bouvier and
Michael Nilges},
title = {Erratum: {A} convective replica-exchange method for sampling new energy
basins},
journal = {J. Comput. Chem.},
volume = {34},
number = {18},
pages = {1609},
year = {2013},
url = {https://doi.org/10.1002/jcc.23291},
doi = {10.1002/JCC.23291},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SpillBN13a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/StachowiczK13,
author = {Anna Stachowicz and
Jacek Korchowiec},
title = {Bond detectors for molecular dynamics simulations, Part {I:} Hydrogen
bonds},
journal = {J. Comput. Chem.},
volume = {34},
number = {26},
pages = {2261--2269},
year = {2013},
url = {https://doi.org/10.1002/jcc.23385},
doi = {10.1002/JCC.23385},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/StachowiczK13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/StandaraKMS13,
author = {Stanislav Standara and
Petr Kulh{\'{a}}nek and
Radek Marek and
Michal Straka},
title = {\({}^{\mbox{129}}\)Xe {NMR} chemical shift in Xe@C\({}_{\mbox{60}}\)
calculated at experimental conditions: Essential role of the relativity,
dynamics, and explicit solvent},
journal = {J. Comput. Chem.},
volume = {34},
number = {22},
pages = {1890--1898},
year = {2013},
url = {https://doi.org/10.1002/jcc.23334},
doi = {10.1002/JCC.23334},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/StandaraKMS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/StepanekB13,
author = {Petr Step{\'{a}}nek and
Petr Bour},
title = {Computation of magnetic circular dichroism by sum-over-states summations},
journal = {J. Comput. Chem.},
volume = {34},
number = {18},
pages = {1531--1539},
year = {2013},
url = {https://doi.org/10.1002/jcc.23277},
doi = {10.1002/JCC.23277},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/StepanekB13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/StrobuschNS13,
author = {Daniel Strobusch and
Mathias Nest and
Christoph Scheurer},
title = {The adaptive hierarchical expansion of the kinetic energy operator},
journal = {J. Comput. Chem.},
volume = {34},
number = {14},
pages = {1210--1217},
year = {2013},
url = {https://doi.org/10.1002/jcc.23241},
doi = {10.1002/JCC.23241},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/StrobuschNS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SuLLL13,
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: \emph{Ab initio} molecular dynamics
approach},
journal = {J. Comput. Chem.},
volume = {34},
number = {32},
pages = {2806--2815},
year = {2013},
url = {https://doi.org/10.1002/jcc.23464},
doi = {10.1002/JCC.23464},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SuLLL13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SuZX13,
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. Comput. Chem.},
volume = {34},
number = {20},
pages = {1759--1774},
year = {2013},
url = {https://doi.org/10.1002/jcc.23312},
doi = {10.1002/JCC.23312},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SuZX13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SuZX13a,
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. Comput. Chem.},
volume = {34},
number = {27},
pages = {2398--2399},
year = {2013},
url = {https://doi.org/10.1002/jcc.23394},
doi = {10.1002/JCC.23394},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SuZX13a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SuarezDMS13,
author = {Ernesto Su{\'{a}}rez and
Natalia D{\'{\i}}az and
Jefferson M{\'{e}}ndez and
Dimas Su{\'{a}}rez},
title = {{CENCALC:} {A} computational tool for conformational entropy calculations
from molecular simulations},
journal = {J. Comput. Chem.},
volume = {34},
number = {23},
pages = {2041--2054},
year = {2013},
url = {https://doi.org/10.1002/jcc.23350},
doi = {10.1002/JCC.23350},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SuarezDMS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SureG13,
author = {Rebecca Sure and
Stefan Grimme},
title = {Corrected small basis set Hartree-Fock method for large systems},
journal = {J. Comput. Chem.},
volume = {34},
number = {19},
pages = {1672--1685},
year = {2013},
url = {https://doi.org/10.1002/jcc.23317},
doi = {10.1002/JCC.23317},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SureG13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SviatenkoGHL13,
author = {Liudmyla K. Sviatenko and
Leonid Gorb and
Frances Hill and
Jerzy Leszczynski},
title = {Theoretical study of ionization and one-electron oxidation potentials
of \emph{N}-heterocyclic compounds},
journal = {J. Comput. Chem.},
volume = {34},
number = {13},
pages = {1094--1100},
year = {2013},
url = {https://doi.org/10.1002/jcc.23228},
doi = {10.1002/JCC.23228},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SviatenkoGHL13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SwartSB13,
author = {Marcel Swart and
Miquel Sol{\`{a}} and
Friedrich Matthias Bickelhaupt},
title = {Corrigendum: Inter- and intramolecular dispersion interactions},
journal = {J. Comput. Chem.},
volume = {34},
number = {27},
pages = {2401--2402},
year = {2013},
url = {https://doi.org/10.1002/jcc.23386},
doi = {10.1002/JCC.23386},
timestamp = {Tue, 07 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SwartSB13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SzatylowiczKGB13,
author = {Halina Szatylowicz and
Tadeusz Marek Krygowski and
C{\'{e}}lia Fonseca Guerra and
Friedrich Matthias Bickelhaupt},
title = {Complexes of 4-substituted phenolates with {HF} and {HCN:} Energy
decomposition and electronic structure analyses of hydrogen bonding},
journal = {J. Comput. Chem.},
volume = {34},
number = {8},
pages = {696--705},
year = {2013},
url = {https://doi.org/10.1002/jcc.23182},
doi = {10.1002/JCC.23182},
timestamp = {Tue, 07 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SzatylowiczKGB13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TalipovKXT13,
author = {Marat R. Talipov and
Dmitry G. Khomyakov and
Ming Xian and
Qadir K. Timerghazin},
title = {Computational design of \emph{S}-nitrosothiol "Click" reactions},
journal = {J. Comput. Chem.},
volume = {34},
number = {18},
pages = {1527--1530},
year = {2013},
url = {https://doi.org/10.1002/jcc.23279},
doi = {10.1002/JCC.23279},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TalipovKXT13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TanakaKN13,
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. Comput. Chem.},
volume = {34},
number = {29},
pages = {2568--2575},
year = {2013},
url = {https://doi.org/10.1002/jcc.23430},
doi = {10.1002/JCC.23430},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TanakaKN13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TeodoroH13,
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. Comput. Chem.},
volume = {34},
number = {27},
pages = {2372--2379},
year = {2013},
url = {https://doi.org/10.1002/jcc.23400},
doi = {10.1002/JCC.23400},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TeodoroH13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ThellamuregeSCZLL13,
author = {Nandun M. Thellamurege and
Dejun Si and
Fengchao Cui and
Hongbo Zhu and
Rui Lai and
Hui Li},
title = {QuanPol: {A} full spectrum and seamless {QM/MM} program},
journal = {J. Comput. Chem.},
volume = {34},
number = {32},
pages = {2816--2833},
year = {2013},
url = {https://doi.org/10.1002/jcc.23435},
doi = {10.1002/JCC.23435},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ThellamuregeSCZLL13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ThomasCCWB13,
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. Comput. Chem.},
volume = {34},
number = {8},
pages = {687--695},
year = {2013},
url = {https://doi.org/10.1002/jcc.23181},
doi = {10.1002/JCC.23181},
timestamp = {Thu, 04 Feb 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ThomasCCWB13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TuCXZEL13,
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. Comput. Chem.},
volume = {34},
number = {24},
pages = {2065--2078},
year = {2013},
url = {https://doi.org/10.1002/jcc.23329},
doi = {10.1002/JCC.23329},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TuCXZEL13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/UejimaM13,
author = {Yutaka Uejima and
Ryo Maezono},
title = {{GPGPU} for orbital function evaluation with a new updating scheme},
journal = {J. Comput. Chem.},
volume = {34},
number = {2},
pages = {83--94},
year = {2013},
url = {https://doi.org/10.1002/jcc.23106},
doi = {10.1002/JCC.23106},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/UejimaM13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VancoillieDLVMV13,
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. Comput. Chem.},
volume = {34},
number = {22},
pages = {1937--1948},
year = {2013},
url = {https://doi.org/10.1002/jcc.23342},
doi = {10.1002/JCC.23342},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VancoillieDLVMV13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VanpouckeBD13,
author = {Danny E. P. Vanpoucke and
Patrick Bultinck and
Isabel Van Driessche},
title = {Extending Hirshfeld-I to bulk and periodic materials},
journal = {J. Comput. Chem.},
volume = {34},
number = {5},
pages = {405--417},
year = {2013},
url = {https://doi.org/10.1002/jcc.23088},
doi = {10.1002/JCC.23088},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VanpouckeBD13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VanpouckeDB13,
author = {Danny E. P. Vanpoucke and
Isabel Van Driessche and
Patrick Bultinck},
title = {Reply to 'comment on "extending hirshfeld-I to bulk and periodic materials"'},
journal = {J. Comput. Chem.},
volume = {34},
number = {5},
pages = {422--427},
year = {2013},
url = {https://doi.org/10.1002/jcc.23193},
doi = {10.1002/JCC.23193},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VanpouckeDB13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Velez-VegaG13,
author = {Camilo Velez{-}Vega and
Michael K. Gilson},
title = {Overcoming dissipation in the calculation of standard binding free
energies by ligand extraction},
journal = {J. Comput. Chem.},
volume = {34},
number = {27},
pages = {2360--2371},
year = {2013},
url = {https://doi.org/10.1002/jcc.23398},
doi = {10.1002/JCC.23398},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Velez-VegaG13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VicianoBMA13,
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. Comput. Chem.},
volume = {34},
number = {9},
pages = {780--789},
year = {2013},
url = {https://doi.org/10.1002/jcc.23201},
doi = {10.1002/JCC.23201},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VicianoBMA13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VysotskiyBV13,
author = {Victor Vysotskiy and
Jonas Bostr{\"{o}}m and
Valera Veryazov},
title = {A new module for constrained multi-fragment geometry optimization
in internal coordinates implemented in the {MOLCAS} package},
journal = {J. Comput. Chem.},
volume = {34},
number = {30},
pages = {2657--2665},
year = {2013},
url = {https://doi.org/10.1002/jcc.23428},
doi = {10.1002/JCC.23428},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VysotskiyBV13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WagnerBNLJV13,
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. Comput. Chem.},
volume = {34},
number = {11},
pages = {904--914},
year = {2013},
url = {https://doi.org/10.1002/jcc.23200},
doi = {10.1002/JCC.23200},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WagnerBNLJV13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WallerDY13,
author = {Mark P. Waller and
Thomas Dresselhaus and
Jack Yang},
title = {{JACOB:} An enterprise framework for computational chemistry},
journal = {J. Comput. Chem.},
volume = {34},
number = {16},
pages = {1420--1428},
year = {2013},
url = {https://doi.org/10.1002/jcc.23272},
doi = {10.1002/JCC.23272},
timestamp = {Wed, 26 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WallerDY13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangC13,
author = {Binju Wang and
Zexing Cao},
title = {How water molecules modulate the hydration of CO\({}_{\mbox{2}}\)
in water solution: Insight from the cluster-continuum model calculations},
journal = {J. Comput. Chem.},
volume = {34},
number = {5},
pages = {372--378},
year = {2013},
url = {https://doi.org/10.1002/jcc.23144},
doi = {10.1002/JCC.23144},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangC13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangJGSXLS13,
author = {Jianan Wang and
Jun{-}Ling Jin and
Yun Geng and
Shiling Sun and
Hong{-}Liang Xu and
Ying{-}Hua Lu and
Zhongmin Su},
title = {An accurate and efficient method to predict the electronic excitation
energies of {BODIPY} fluorescent dyes},
journal = {J. Comput. Chem.},
volume = {34},
number = {7},
pages = {566--575},
year = {2013},
url = {https://doi.org/10.1002/jcc.23168},
doi = {10.1002/JCC.23168},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangJGSXLS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WatanabeES13,
author = {Hiroshi C. Watanabe and
Marcus Elstner and
Thomas Steinbrecher},
title = {Rotamer decomposition and protein dynamics: Efficiently analyzing
dihedral populations from molecular dynamics},
journal = {J. Comput. Chem.},
volume = {34},
number = {3},
pages = {198--205},
year = {2013},
url = {https://doi.org/10.1002/jcc.23119},
doi = {10.1002/JCC.23119},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WatanabeES13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WilkinsonS13,
author = {Karl A. Wilkinson and
Chris{-}Kriton Skylaris},
title = {Porting {ONETEP} to graphical processing unit-based coprocessors.
1. {FFT} box operations},
journal = {J. Comput. Chem.},
volume = {34},
number = {28},
pages = {2446--2459},
year = {2013},
url = {https://doi.org/10.1002/jcc.23410},
doi = {10.1002/JCC.23410},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WilkinsonS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WillHJH13,
author = {Thorsten Will and
Michael C. Hutter and
Johann Jauch and
Volkhard Helms},
title = {Batch tautomer generation with MolTPC},
journal = {J. Comput. Chem.},
volume = {34},
number = {28},
pages = {2485--2492},
year = {2013},
url = {https://doi.org/10.1002/jcc.23397},
doi = {10.1002/JCC.23397},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WillHJH13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WuDHZ13,
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 \emph{ab initio} calculation results in global configurational
space},
journal = {J. Comput. Chem.},
volume = {34},
number = {15},
pages = {1271--1282},
year = {2013},
url = {https://doi.org/10.1002/jcc.23249},
doi = {10.1002/JCC.23249},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WuDHZ13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WuZKSZXS13,
author = {Heng{-}Qing Wu and
Rong{-}Lin Zhong and
Yu{-}He Kan and
Shiling Sun and
Min Zhang and
Hong{-}Liang Xu and
Zhongmin Su},
title = {After the electronic field: Structure, bonding, and the first hyperpolarizability
of HArF},
journal = {J. Comput. Chem.},
volume = {34},
number = {11},
pages = {952--957},
year = {2013},
url = {https://doi.org/10.1002/jcc.23220},
doi = {10.1002/JCC.23220},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WuZKSZXS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XiangP13,
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. Comput. Chem.},
volume = {34},
number = {9},
pages = {739--749},
year = {2013},
url = {https://doi.org/10.1002/jcc.23190},
doi = {10.1002/JCC.23190},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/XiangP13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XuWSW13,
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. Comput. Chem.},
volume = {34},
number = {29},
pages = {2524--2536},
year = {2013},
url = {https://doi.org/10.1002/jcc.23416},
doi = {10.1002/JCC.23416},
timestamp = {Thu, 23 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/XuWSW13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YamadaK13,
author = {Kenta Yamada and
Nobuaki Koga},
title = {Variationally determined electronic states for the theoretical analysis
of intramolecular interaction. {II.} Qualitative nature of the P{\unicode{8210}}O
bond in phosphine oxides},
journal = {J. Comput. Chem.},
volume = {34},
number = {2},
pages = {149--161},
year = {2013},
url = {https://doi.org/10.1002/jcc.23118},
doi = {10.1002/JCC.23118},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YamadaK13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YamadaPD13,
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. Comput. Chem.},
volume = {34},
number = {23},
pages = {1982--1996},
year = {2013},
url = {https://doi.org/10.1002/jcc.23320},
doi = {10.1002/JCC.23320},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YamadaPD13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YamamotoB13,
author = {Shigeki Yamamoto and
Petr Bour},
title = {Transition polarizability model of induced resonance Raman optical
activity},
journal = {J. Comput. Chem.},
volume = {34},
number = {25},
pages = {2152--2158},
year = {2013},
url = {https://doi.org/10.1002/jcc.23370},
doi = {10.1002/JCC.23370},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YamamotoB13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YangAS13,
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. Comput. Chem.},
volume = {34},
number = {4},
pages = {284--293},
year = {2013},
url = {https://doi.org/10.1002/jcc.23127},
doi = {10.1002/JCC.23127},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/YangAS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YangDR13,
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. Comput. Chem.},
volume = {34},
number = {1},
pages = {60--66},
year = {2013},
url = {https://doi.org/10.1002/jcc.23107},
doi = {10.1002/JCC.23107},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YangDR13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YangR13,
author = {Rui Yang and
Alistair P. Rendell},
title = {First principles study of gallium cleaning for hydrogen-contaminated
{\(\alpha\)}-Al\({}_{\mbox{2}}\)O\({}_{\mbox{3}}\)(0001) surfaces},
journal = {J. Comput. Chem.},
volume = {34},
number = {13},
pages = {1101--1111},
year = {2013},
url = {https://doi.org/10.1002/jcc.23236},
doi = {10.1002/JCC.23236},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YangR13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YangW13,
author = {Jack Yang and
Mark P. Waller},
title = {Revealing noncovalent interactions in quantum crystallography: Taurine
revisited},
journal = {J. Comput. Chem.},
volume = {34},
number = {6},
pages = {466--470},
year = {2013},
url = {https://doi.org/10.1002/jcc.23155},
doi = {10.1002/JCC.23155},
timestamp = {Wed, 26 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YangW13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YangZN13,
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. Comput. Chem.},
volume = {34},
number = {26},
pages = {2223--2232},
year = {2013},
url = {https://doi.org/10.1002/jcc.23368},
doi = {10.1002/JCC.23368},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YangZN13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YaoJXZ13,
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. Comput. Chem.},
volume = {34},
number = {13},
pages = {1136--1142},
year = {2013},
url = {https://doi.org/10.1002/jcc.23244},
doi = {10.1002/JCC.23244},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YaoJXZ13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YoshizawaS13,
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. Comput. Chem.},
volume = {34},
number = {12},
pages = {1013--1023},
year = {2013},
url = {https://doi.org/10.1002/jcc.23224},
doi = {10.1002/JCC.23224},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YoshizawaS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YuHHSQTY13,
author = {Dong{-}Jun Yu and
Jun Hu and
Yan Huang and
Hong{-}Bin Shen and
Yong Qi and
Zhenmin Tang and
Jing{-}Yu Yang},
title = {TargetATPsite: {A} template-free method for ATP-binding sites prediction
with residue evolution image sparse representation and classifier
ensemble},
journal = {J. Comput. Chem.},
volume = {34},
number = {11},
pages = {974--985},
year = {2013},
url = {https://doi.org/10.1002/jcc.23219},
doi = {10.1002/JCC.23219},
timestamp = {Wed, 19 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/YuHHSQTY13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YuzlenkoL13,
author = {Olga Yuzlenko and
Themis Lazaridis},
title = {Membrane protein native state discrimination by implicit membrane
models},
journal = {J. Comput. Chem.},
volume = {34},
number = {9},
pages = {731--738},
year = {2013},
url = {https://doi.org/10.1002/jcc.23189},
doi = {10.1002/JCC.23189},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YuzlenkoL13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZengDZM13,
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. Comput. Chem.},
volume = {34},
number = {10},
pages = {847--853},
year = {2013},
url = {https://doi.org/10.1002/jcc.23208},
doi = {10.1002/JCC.23208},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZengDZM13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZengJZM13,
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. Comput. Chem.},
volume = {34},
number = {31},
pages = {2677--2686},
year = {2013},
url = {https://doi.org/10.1002/jcc.23421},
doi = {10.1002/JCC.23421},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZengJZM13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangLT13,
author = {Jian{-}Dong Zhang and
Shu{-}Jin Li and
Fu{-}Ming Tao},
title = {\emph{Ab initio} calculations of the Ar-ethane intermolecular potential
energy surface using bond function basis sets},
journal = {J. Comput. Chem.},
volume = {34},
number = {8},
pages = {673--680},
year = {2013},
url = {https://doi.org/10.1002/jcc.23179},
doi = {10.1002/JCC.23179},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangLT13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangWL13,
author = {Xiaohua Zhang and
Sergio Ernesto 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. Comput. Chem.},
volume = {34},
number = {11},
pages = {915--927},
year = {2013},
url = {https://doi.org/10.1002/jcc.23214},
doi = {10.1002/JCC.23214},
timestamp = {Thu, 31 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangWL13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhaoS0SH13,
author = {Yutong Zhao and
Fu Kit Sheong and
Jian Sun and
Pedro V. Sander and
Xuhui Huang},
title = {A fast parallel clustering algorithm for molecular simulation trajectories},
journal = {J. Comput. Chem.},
volume = {34},
number = {2},
pages = {95--104},
year = {2013},
url = {https://doi.org/10.1002/jcc.23110},
doi = {10.1002/JCC.23110},
timestamp = {Thu, 25 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ZhaoS0SH13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhengLXJS13,
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. Comput. Chem.},
volume = {34},
number = {7},
pages = {583--592},
year = {2013},
url = {https://doi.org/10.1002/jcc.23170},
doi = {10.1002/JCC.23170},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhengLXJS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhongP13,
author = {Yang Zhong and
Sandeep Patel},
title = {Binding structures of tri-\emph{N}-acetyl-{\(\beta\)}-glucosamine
in hen egg white lysozyme using molecular dynamics with a polarizable
force field},
journal = {J. Comput. Chem.},
volume = {34},
number = {3},
pages = {163--174},
year = {2013},
url = {https://doi.org/10.1002/jcc.23109},
doi = {10.1002/JCC.23109},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhongP13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhuLLQML13,
author = {You{-}Liang Zhu and
Hong Liu and
Zhan{-}Wei Li and
Hu{-}Jun Qian and
Giuseppe Milano and
Zhong{-}Yuan Lu},
title = {{GALAMOST:} GPU-accelerated large-scale molecular simulation toolkit},
journal = {J. Comput. Chem.},
volume = {34},
number = {25},
pages = {2197--2211},
year = {2013},
url = {https://doi.org/10.1002/jcc.23365},
doi = {10.1002/JCC.23365},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ZhuLLQML13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Zimmerman13,
author = {Paul M. Zimmerman},
title = {Automated discovery of chemically reasonable elementary reaction steps},
journal = {J. Comput. Chem.},
volume = {34},
number = {16},
pages = {1385--1392},
year = {2013},
url = {https://doi.org/10.1002/jcc.23271},
doi = {10.1002/JCC.23271},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Zimmerman13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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