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@article{DBLP:journals/jcc/Abdel-AzeimLCM11,
author = {Safwat Abdel{-}Azeim and
Xin Li and
Lung Wa Chung and
Keiji Morokuma},
title = {Zinc-Homocysteine binding in cobalamin-dependent methionine synthase
and its role in the substrate activation: DFT, ONIOM, and {QM/MM}
molecular dynamics studies},
journal = {J. Comput. Chem.},
volume = {32},
number = {15},
pages = {3154--3167},
year = {2011},
url = {https://doi.org/10.1002/jcc.21895},
doi = {10.1002/JCC.21895},
timestamp = {Tue, 29 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Abdel-AzeimLCM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AbdulaKMT11,
author = {Ahmed Mutanabbi Abdula and
Reema Abu Khalaf and
Mohammad S. Mubarak and
Mutasem O. Taha},
title = {Discovery of new beta-D-galactosidase inhibitors via pharmacophore
modeling and {QSAR} analysis followed by \emph{in silico} screening},
journal = {J. Comput. Chem.},
volume = {32},
number = {3},
pages = {463--482},
year = {2011},
url = {https://doi.org/10.1002/jcc.21635},
doi = {10.1002/JCC.21635},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AbdulaKMT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Abraham11,
author = {Mark James Abraham},
title = {Performance enhancements for {GROMACS} nonbonded interactions on BlueGene},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {2041--2046},
year = {2011},
url = {https://doi.org/10.1002/jcc.21766},
doi = {10.1002/JCC.21766},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Abraham11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AbrahamG11,
author = {Mark James Abraham and
Jill E. Gready},
title = {Optimization of parameters for molecular dynamics simulation using
smooth particle-mesh Ewald in {GROMACS} 4.5},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {2031--2040},
year = {2011},
url = {https://doi.org/10.1002/jcc.21773},
doi = {10.1002/JCC.21773},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AbrahamG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AddicoatMK11,
author = {Matthew A. Addicoat and
Gregory F. Metha and
Tak W. Kee},
title = {Density functional theory investigation of Cu(I)- and Cu(II)-curcumin
complexes},
journal = {J. Comput. Chem.},
volume = {32},
number = {3},
pages = {429--438},
year = {2011},
url = {https://doi.org/10.1002/jcc.21631},
doi = {10.1002/JCC.21631},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AddicoatMK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AjithaS11,
author = {Manjaly J. Ajitha and
Cherumuttathu H. Suresh},
title = {Role of stereoelectronic features of imine and enamine in (\emph{S})-proline
catalyzed mannich reaction of acetaldehyde: An \emph{in silico} study},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1962--1970},
year = {2011},
url = {https://doi.org/10.1002/jcc.21780},
doi = {10.1002/JCC.21780},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AjithaS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Akin-OjoW11,
author = {Omololu Akin{-}Ojo and
Feng Wang},
title = {The quest for the best nonpolarizable water model from the adaptive
force matching method},
journal = {J. Comput. Chem.},
volume = {32},
number = {3},
pages = {453--462},
year = {2011},
url = {https://doi.org/10.1002/jcc.21634},
doi = {10.1002/JCC.21634},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Akin-OjoW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Al-MuhtasebAAPA11,
author = {Ala'a H. Al{-}Muhtaseb and
Mohammednoor Altarawneh and
Mansour H. Almatarneh and
Raymond A. Poirier and
Niveen W. Assaf},
title = {Theoretical study on the unimolecular decomposition of thiophenol},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2708--2715},
year = {2011},
url = {https://doi.org/10.1002/jcc.21852},
doi = {10.1002/JCC.21852},
timestamp = {Wed, 22 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Al-MuhtasebAAPA11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AlaghemandiSLMB11,
author = {Mohammad Alaghemandi and
Joachim Schulte and
Fr{\'{e}}d{\'{e}}ric Leroy and
Florian M{\"{u}}ller{-}Plathe and
Michael C. B{\"{o}}hm},
title = {Correlation between thermal conductivity and bond length alternation
in carbon nanotubes: {A} combined reverse nonequilibrium molecular
dynamics - Crystal orbital analysis},
journal = {J. Comput. Chem.},
volume = {32},
number = {1},
pages = {121--133},
year = {2011},
url = {https://doi.org/10.1002/jcc.21605},
doi = {10.1002/JCC.21605},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AlaghemandiSLMB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AlakentBD11,
author = {Burak Alakent and
Sena Baskan and
Pemra Doruker},
title = {Effect of ligand binding on the intraminimum dynamics of proteins},
journal = {J. Comput. Chem.},
volume = {32},
number = {3},
pages = {483--496},
year = {2011},
url = {https://doi.org/10.1002/jcc.21636},
doi = {10.1002/JCC.21636},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AlakentBD11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Allouche11,
author = {Abdul{-}Rahman Allouche},
title = {Gabedit - {A} graphical user interface for computational chemistry
softwares},
journal = {J. Comput. Chem.},
volume = {32},
number = {1},
pages = {174--182},
year = {2011},
url = {https://doi.org/10.1002/jcc.21600},
doi = {10.1002/JCC.21600},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Allouche11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AltarawnehADKM11,
author = {Mohammednoor Altarawneh and
Ala'a H. Al{-}Muhtaseb and
Bogdan Z. Dlugogorski and
Eric M. Kennedy and
John C. Mackie},
title = {Rate constants for hydrogen abstraction reactions by the hydroperoxyl
radical from methanol, ethenol, acetaldehyde, toluene, and phenol},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1725--1733},
year = {2011},
url = {https://doi.org/10.1002/jcc.21756},
doi = {10.1002/JCC.21756},
timestamp = {Wed, 22 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/AltarawnehADKM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AnisimovC11,
author = {Victor M. Anisimov and
Claudio N. Cavasotto},
title = {Quantum mechanical binding free energy calculation for phosphopeptide
inhibitors of the Lck {SH2} domain},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2254--2263},
year = {2011},
url = {https://doi.org/10.1002/jcc.21808},
doi = {10.1002/JCC.21808},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AnisimovC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AquinoNHTHL11,
author = {Ad{\'{e}}lia J. A. Aquino and
Dana Nachtigallova and
Pavel Hobza and
Donald G. Truhlar and
Christof H{\"{a}}ttig and
Hans Lischka},
title = {The charge-transfer states in a stacked nucleobase dimer complex:
{A} benchmark study},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1217--1227},
year = {2011},
url = {https://doi.org/10.1002/jcc.21702},
doi = {10.1002/JCC.21702},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AquinoNHTHL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ArtemovaGR11,
author = {Svetlana Artemova and
Sergei Grudinin and
Stephane Redon},
title = {Fast construction of assembly trees for molecular graphs},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1589--1598},
year = {2011},
url = {https://doi.org/10.1002/jcc.21738},
doi = {10.1002/JCC.21738},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ArtemovaGR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ArtemovaGR11a,
author = {Svetlana Artemova and
Sergei Grudinin and
Stephane Redon},
title = {A comparison of neighbor search algorithms for large rigid molecules},
journal = {J. Comput. Chem.},
volume = {32},
number = {13},
pages = {2865--2877},
year = {2011},
url = {https://doi.org/10.1002/jcc.21868},
doi = {10.1002/JCC.21868},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ArtemovaGR11a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AvaltroniC11,
author = {Fabrice Avaltroni and
Cl{\'{e}}mence Corminboeuf},
title = {Efficiency of random search procedures along the silicon cluster series:
Si\emph{\({}_{\mbox{n}}\)} (\emph{n} = 5-10, 15, and 20)},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1869--1875},
year = {2011},
url = {https://doi.org/10.1002/jcc.21769},
doi = {10.1002/JCC.21769},
timestamp = {Fri, 12 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AvaltroniC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BachorzBGHHKT11,
author = {Rafal A. Bachorz and
Florian A. Bischoff and
Andreas Gl{\"{o}}{\ss} and
Christof H{\"{a}}ttig and
Sebastian H{\"{o}}fener and
Wim Klopper and
David P. Tew},
title = {The {MP2-F12} method in the {TURBOMOLE} program package},
journal = {J. Comput. Chem.},
volume = {32},
number = {11},
pages = {2492--2513},
year = {2011},
url = {https://doi.org/10.1002/jcc.21825},
doi = {10.1002/JCC.21825},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BachorzBGHHKT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BakerW11,
author = {Jon Baker and
Krzysztof Wolinski},
title = {Isomerization of stilbene using enforced geometry optimization},
journal = {J. Comput. Chem.},
volume = {32},
number = {1},
pages = {43--53},
year = {2011},
url = {https://doi.org/10.1002/jcc.21597},
doi = {10.1002/JCC.21597},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BakerW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BakerW11a,
author = {Jon Baker and
Krzysztof Wolinski},
title = {An efficient parallel algorithm for the calculation of unrestricted
canonical {MP2} energies},
journal = {J. Comput. Chem.},
volume = {32},
number = {15},
pages = {3304--3312},
year = {2011},
url = {https://doi.org/10.1002/jcc.21924},
doi = {10.1002/JCC.21924},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BakerW11a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaldesKSNW11,
author = {Alexander Baldes and
Wim Klopper and
J{\'{a}}n Simunek and
Jozef Noga and
Florian Weigend},
title = {Acceleration of self-consistent-field convergence by combining conventional
diagonalization and a diagonalization-free procedure},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {3129--3134},
year = {2011},
url = {https://doi.org/10.1002/jcc.21877},
doi = {10.1002/JCC.21877},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BaldesKSNW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaliusMR11,
author = {Trent E. Balius and
Sudipto Mukherjee and
Robert C. Rizzo},
title = {Implementation and evaluation of a docking-rescoring method using
molecular footprint comparisons},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2273--2289},
year = {2011},
url = {https://doi.org/10.1002/jcc.21814},
doi = {10.1002/JCC.21814},
timestamp = {Tue, 06 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BaliusMR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BannermanSL11,
author = {Marcus N. Bannerman and
Robert Sargant and
Leo Lue},
title = {DynamO: a free {\(\sigma\)}(\emph{N}) general event-driven molecular
dynamics simulator},
journal = {J. Comput. Chem.},
volume = {32},
number = {15},
pages = {3329--3338},
year = {2011},
url = {https://doi.org/10.1002/jcc.21915},
doi = {10.1002/JCC.21915},
timestamp = {Wed, 20 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BannermanSL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaoY11,
author = {Peng Bao and
Zhong{-}Heng Yu},
title = {New procedure to evaluate aromaticity at the density functional theory,
Hartree-Fock, and post-self-consistent field levels},
journal = {J. Comput. Chem.},
volume = {32},
number = {2},
pages = {248--259},
year = {2011},
url = {https://doi.org/10.1002/jcc.21614},
doi = {10.1002/JCC.21614},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BaoY11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaranovK11,
author = {Alexey I. Baranov and
Miroslav Kohout},
title = {Electron localization and delocalization indices for solids},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2064--2076},
year = {2011},
url = {https://doi.org/10.1002/jcc.21784},
doi = {10.1002/JCC.21784},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BaranovK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BartolomeiCHCH11,
author = {Massimiliano Bartolomei and
Estela Carmona{-}Novillo and
Marta I. Hern{\'{a}}ndez and
Jos{\'{e}} Campos{-}Mart{\'{\i}}nez and
Ram{\'{o}}n Hern{\'{a}}ndez{-}Lamoneda},
title = {Long-range interaction for dimers of atmospheric interest: dispersion,
induction and electrostatic contributions for O\({}_{\mbox{2}}\)-O\({}_{\mbox{2}}\),
N\({}_{\mbox{2}}\)-N\({}_{\mbox{2}}\) and O\({}_{\mbox{2}}\)-N\({}_{\mbox{2}}\)},
journal = {J. Comput. Chem.},
volume = {32},
number = {2},
pages = {279--290},
year = {2011},
url = {https://doi.org/10.1002/jcc.21619},
doi = {10.1002/JCC.21619},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BartolomeiCHCH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BauerDTP11,
author = {Brad A. Bauer and
Joseph E. Davis and
Michela Taufer and
Sandeep Patel},
title = {Molecular dynamics simulations of aqueous ions at the liquid-vapor
interface accelerated using graphics processors},
journal = {J. Comput. Chem.},
volume = {32},
number = {3},
pages = {375--385},
year = {2011},
url = {https://doi.org/10.1002/jcc.21578},
doi = {10.1002/JCC.21578},
timestamp = {Sat, 05 Sep 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BauerDTP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BeerGHVO11,
author = {Stephanie B. A. De Beer and
Alice Gl{\"{a}}ttli and
Johannes Hutzler and
Nico P. E. Vermeulen and
Chris Oostenbrink},
title = {Molecular dynamics simulations and free energy calculations on the
enzyme 4-hydroxyphenylpyruvate dioxygenase},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2160--2169},
year = {2011},
url = {https://doi.org/10.1002/jcc.21798},
doi = {10.1002/JCC.21798},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BeerGHVO11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BerskiLG11,
author = {Slawomir Berski and
Zdzislaw Latajka and
Agnieszka J. Gordon},
title = {Electron localization function and electron localizability indicator
applied to study the bonding in the peroxynitrous acid {HOONO}},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1528--1540},
year = {2011},
url = {https://doi.org/10.1002/jcc.21731},
doi = {10.1002/JCC.21731},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BerskiLG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BordognaPB11,
author = {Annalisa Bordogna and
Alessandro Pandini and
Laura Bonati},
title = {Predicting the accuracy of protein-ligand docking on homology models},
journal = {J. Comput. Chem.},
volume = {32},
number = {1},
pages = {81--98},
year = {2011},
url = {https://doi.org/10.1002/jcc.21601},
doi = {10.1002/JCC.21601},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BordognaPB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BoreschB11,
author = {Stefan Boresch and
Stefan Bruckner},
title = {Avoiding the van der Waals endpoint problem using serial atomic insertion},
journal = {J. Comput. Chem.},
volume = {32},
number = {11},
pages = {2449--2458},
year = {2011},
url = {https://doi.org/10.1002/jcc.21829},
doi = {10.1002/JCC.21829},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BoreschB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BorstnikMBJ11,
author = {Urban Borstnik and
Benjamin T. Miller and
Bernard R. Brooks and
Dusanka Janezic},
title = {The distributed diagonal force decomposition method for parallelizing
molecular dynamics simulations},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {3005--3013},
year = {2011},
url = {https://doi.org/10.1002/jcc.21882},
doi = {10.1002/JCC.21882},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BorstnikMBJ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BriceD11,
author = {Allyn R. Brice and
Brian N. Dominy},
title = {Analyzing the robustness of the {MM/PBSA} free energy calculation
method: Application to {DNA} conformational transitions},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1431--1440},
year = {2011},
url = {https://doi.org/10.1002/jcc.21727},
doi = {10.1002/JCC.21727},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BriceD11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BrucknerB11,
author = {Stefan Bruckner and
Stefan Boresch},
title = {Efficiency of alchemical free energy simulations. I. {A} practical
comparison of the exponential formula, thermodynamic integration,
and Bennett's acceptance ratio method},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1303--1319},
year = {2011},
url = {https://doi.org/10.1002/jcc.21713},
doi = {10.1002/JCC.21713},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BrucknerB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BrucknerB11a,
author = {Stefan Bruckner and
Stefan Boresch},
title = {Efficiency of alchemical free energy simulations. {II.} Improvements
for thermodynamic integration},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1320--1333},
year = {2011},
url = {https://doi.org/10.1002/jcc.21712},
doi = {10.1002/JCC.21712},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BrucknerB11a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BucinskyBILL11,
author = {Luk{\'{a}}s Bucinsk{\'{y}} and
Stanislav Biskupic and
Michal Ilcin and
Vladim{\'{\i}}r Lukes and
Viliam Laurinc},
title = {Relativistic effects in HgHe and HgXe {CCSD(T)} ground state potential
curves. Low-density viscosity simulations of Hg: Xe mixture},
journal = {J. Comput. Chem.},
volume = {32},
number = {2},
pages = {356--367},
year = {2011},
url = {https://doi.org/10.1002/jcc.21629},
doi = {10.1002/JCC.21629},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BucinskyBILL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BurgerA11,
author = {Steven K. Burger and
Paul W. Ayers},
title = {Empirical prediction of protein p\emph{K}\({}_{\mbox{a}}\)values with
residue mutation},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2140--2148},
year = {2011},
url = {https://doi.org/10.1002/jcc.21796},
doi = {10.1002/JCC.21796},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BurgerA11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BushnellELEG11,
author = {Eric A. C. Bushnell and
Edvin Erdtman and
Jorge Llano and
Leif A. Eriksson and
James W. Gauld},
title = {The first branching point in porphyrin biosynthesis: {A} systematic
docking, molecular dynamics and quantum mechanical/molecular mechanical
study of substrate binding and mechanism of uroporphyrinogen-III decarboxylase},
journal = {J. Comput. Chem.},
volume = {32},
number = {5},
pages = {822--834},
year = {2011},
url = {https://doi.org/10.1002/jcc.21661},
doi = {10.1002/JCC.21661},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BushnellELEG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BylaskaTBWJ11,
author = {Eric J. Bylaska and
Kiril Tsemekhman and
Scott B. Baden and
John H. Weare and
Hannes J{\'{o}}nsson},
title = {Parallel implementation of gamma-point pseudopotential plane-wave
{DFT} with exact exchange},
journal = {J. Comput. Chem.},
volume = {32},
number = {1},
pages = {54--69},
year = {2011},
url = {https://doi.org/10.1002/jcc.21598},
doi = {10.1002/JCC.21598},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BylaskaTBWJ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CalzadoME11,
author = {Carmen Jim{\'{e}}nez Calzado and
Antonio Monari and
Stefano Evangelisti},
title = {Heisenberg behavior of some carbon-beryllium compounds: How well truncated-CI
approaches work},
journal = {J. Comput. Chem.},
volume = {32},
number = {2},
pages = {315--324},
year = {2011},
url = {https://doi.org/10.1002/jcc.21623},
doi = {10.1002/JCC.21623},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CalzadoME11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Canepa11,
author = {Carlo Canepa},
title = {Reply to the comment on "A stationary-wave model of enzyme catalysis"},
journal = {J. Comput. Chem.},
volume = {32},
number = {2},
pages = {370--371},
year = {2011},
url = {https://doi.org/10.1002/jcc.21617},
doi = {10.1002/JCC.21617},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Canepa11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Carbo-DorcaBM11,
author = {Ramon Carb{\'{o}}{-}Dorca and
Emili Besal{\'{u}} and
Luz Dary Mercado},
title = {Communications on quantum similarity, part 3: {A} geometric-quantum
similarity molecular superposition algorithm},
journal = {J. Comput. Chem.},
volume = {32},
number = {4},
pages = {582--599},
year = {2011},
url = {https://doi.org/10.1002/jcc.21644},
doi = {10.1002/JCC.21644},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Carbo-DorcaBM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChaiWHH11,
author = {Shuo Chai and
Shu{-}Hao Wen and
Jin{-}Dou Huang and
Ke{-}Li Han},
title = {Density functional theory study on electron and hole transport properties
of organic pentacene derivatives with electron-withdrawing substituent},
journal = {J. Comput. Chem.},
volume = {32},
number = {15},
pages = {3218--3225},
year = {2011},
url = {https://doi.org/10.1002/jcc.21904},
doi = {10.1002/JCC.21904},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChaiWHH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChangCJCW11,
author = {Jee{-}Gong Chang and
Hsin{-}Tsung Chen and
Shin{-}Pon Ju and
Ching{-}Sheng Chang and
Meng{-}Hsiung Weng},
title = {Adsorption and dissociation of NH\({}_{\mbox{3}}\) on clean and hydroxylated
TiO\({}_{\mbox{2}}\) rutile {(110)} surfaces: {A} computational study},
journal = {J. Comput. Chem.},
volume = {32},
number = {6},
pages = {1101--1112},
year = {2011},
url = {https://doi.org/10.1002/jcc.21690},
doi = {10.1002/JCC.21690},
timestamp = {Tue, 29 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ChangCJCW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChaudretGPP11,
author = {Robin Chaudret and
Nohad Gresh and
Olivier Parisel and
Jean{-}Philip Piquemal},
title = {Many-body exchange-repulsion in polarizable molecular mechanics. I.
orbital-based approximations and applications to hydrated metal cation
complexes},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {2949--2957},
year = {2011},
url = {https://doi.org/10.1002/jcc.21865},
doi = {10.1002/JCC.21865},
timestamp = {Tue, 29 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ChaudretGPP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChaventVTLRRB11,
author = {Matthieu Chavent and
Antoine Vanel and
Alex Tek and
Bruno L{\'{e}}vy and
Sophie Robert and
Bruno Raffin and
Marc Baaden},
title = {GPU-accelerated atom and dynamic bond visualization using hyperballs:
{A} unified algorithm for balls, sticks, and hyperboloids},
journal = {J. Comput. Chem.},
volume = {32},
number = {13},
pages = {2924--2935},
year = {2011},
url = {https://doi.org/10.1002/jcc.21861},
doi = {10.1002/JCC.21861},
timestamp = {Thu, 15 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChaventVTLRRB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenCCGW11,
author = {Duan Chen and
Zhan Chen and
Changjun Chen and
Weihua Geng and
Guo{-}Wei Wei},
title = {{MIBPB:} {A} software package for electrostatic analysis},
journal = {J. Comput. Chem.},
volume = {32},
number = {4},
pages = {756--770},
year = {2011},
url = {https://doi.org/10.1002/jcc.21646},
doi = {10.1002/JCC.21646},
timestamp = {Thu, 04 Feb 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ChenCCGW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenD11,
author = {Yung{-}Fou Chen and
J. J. Dannenberg},
title = {The effect of polarization on multiple hydrogen-bond formation in
models of self-assembling materials},
journal = {J. Comput. Chem.},
volume = {32},
number = {13},
pages = {2890--2895},
year = {2011},
url = {https://doi.org/10.1002/jcc.21870},
doi = {10.1002/JCC.21870},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChenD11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenKLXK11,
author = {Jun{-}Xian Chen and
Chang Kon Kim and
Hai Whang Lee and
Ying Xue and
Chan Kyung Kim},
title = {Reexamination of the {\(\pi\)}-bond strengths within H\({}_{\mbox{2}}\)C=XH\({}_{\mbox{\emph{n}}}\)
systems: {A} theoretical study},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1361--1367},
year = {2011},
url = {https://doi.org/10.1002/jcc.21718},
doi = {10.1002/JCC.21718},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChenKLXK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenZY11,
author = {Shu{-}Ling Chen and
Dong{-}Xia Zhao and
Zhong{-}Zhi Yang},
title = {An estimation method of binding free energy in terms of ABEEMsigmapi/MM
and continuum electrostatics fused into {LIE} method},
journal = {J. Comput. Chem.},
volume = {32},
number = {2},
pages = {338--348},
year = {2011},
url = {https://doi.org/10.1002/jcc.21625},
doi = {10.1002/JCC.21625},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChenZY11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChiuCYL11,
author = {Shih{-}Hau Chiu and
Chien{-}Chi Chen and
Gwo{-}Fang Yuan and
Thy{-}Hou Lin},
title = {Deriving the phylogenetic information from some physicochemical properties
of protein sequences computed},
journal = {J. Comput. Chem.},
volume = {32},
number = {1},
pages = {70--80},
year = {2011},
url = {https://doi.org/10.1002/jcc.21599},
doi = {10.1002/JCC.21599},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChiuCYL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChuangC11,
author = {Yao{-}Yuan Chuang and
Sheng{-}Min Chen},
title = {Infinite basis set extrapolation for double hybrid density functional
theory 1: Effect of applying various extrapolation functions},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1671--1679},
year = {2011},
url = {https://doi.org/10.1002/jcc.21745},
doi = {10.1002/JCC.21745},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChuangC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChungLC11,
author = {Yi{-}Hsing Chung and
Arvin Huang{-}Te Li and
Sheng D. Chao},
title = {Computer simulation of trifluoromethane properties with \emph{ab initio}
force field},
journal = {J. Comput. Chem.},
volume = {32},
number = {11},
pages = {2414--2421},
year = {2011},
url = {https://doi.org/10.1002/jcc.21823},
doi = {10.1002/JCC.21823},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChungLC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ClickLK11,
author = {Timothy H. Click and
Aibing Liu and
George A. Kaminski},
title = {Quality of random number generators significantly affects results
of Monte Carlo simulations for organic and biological systems},
journal = {J. Comput. Chem.},
volume = {32},
number = {3},
pages = {513--524},
year = {2011},
url = {https://doi.org/10.1002/jcc.21638},
doi = {10.1002/JCC.21638},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ClickLK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CollignonSSB11,
author = {Barbara Collignon and
Roland Schulz and
Jeremy C. Smith and
J{\'{e}}r{\^{o}}me Baudry},
title = {Task-parallel message passing interface implementation of Autodock4
for docking of very large databases of compounds using high-performance
super-computers},
journal = {J. Comput. Chem.},
volume = {32},
number = {6},
pages = {1202--1209},
year = {2011},
url = {https://doi.org/10.1002/jcc.21696},
doi = {10.1002/JCC.21696},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CollignonSSB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CourcotB11,
author = {Blandine Courcot and
Adam J. Bridgeman},
title = {Optimization of a molecular mechanics force field for polyoxometalates
based on a genetic algorithm},
journal = {J. Comput. Chem.},
volume = {32},
number = {2},
pages = {240--247},
year = {2011},
url = {https://doi.org/10.1002/jcc.21610},
doi = {10.1002/JCC.21610},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CourcotB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CourcotB11a,
author = {Blandine Courcot and
Adam J. Bridgeman},
title = {Optimization of a molecular mechanics force field for type-II polyoxometalates
focussing on electrostatic interactions: {A} case study},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1703--1710},
year = {2011},
url = {https://doi.org/10.1002/jcc.21752},
doi = {10.1002/JCC.21752},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CourcotB11a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CourcotB11b,
author = {Blandine Courcot and
Adam J. Bridgeman},
title = {Modeling the interactions between polyoxometalates and their environment},
journal = {J. Comput. Chem.},
volume = {32},
number = {15},
pages = {3143--3153},
year = {2011},
url = {https://doi.org/10.1002/jcc.21894},
doi = {10.1002/JCC.21894},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CourcotB11b.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CuiPLL11,
author = {Feng{-}Chao Cui and
Xiao{-}Liang Pan and
Wei Liu and
Jing{-}Yao Liu},
title = {Elucidation of the methyl transfer mechanism catalyzed by chalcone
\emph{O}-methyltransferase: {A} density functional study},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {3068--3074},
year = {2011},
url = {https://doi.org/10.1002/jcc.21890},
doi = {10.1002/JCC.21890},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CuiPLL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CurcoZNA11,
author = {David Curc{\'{o}} and
David Zanuy and
Ruth Nussinov and
Carlos Alem{\'{a}}n},
title = {A simulation strategy for the atomistic modeling of flexible molecules
covalently tethered to rigid surfaces: Application to peptides},
journal = {J. Comput. Chem.},
volume = {32},
number = {4},
pages = {607--619},
year = {2011},
url = {https://doi.org/10.1002/jcc.21647},
doi = {10.1002/JCC.21647},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/CurcoZNA11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CzajlikHP11,
author = {Andr{\'{a}}s Czajlik and
Ilona Hud{\'{a}}ky and
Andr{\'{a}}s Perczel},
title = {Local protein backbone folds determined by calculated {NMR} chemical
shifts},
journal = {J. Comput. Chem.},
volume = {32},
number = {16},
pages = {3362--3382},
year = {2011},
url = {https://doi.org/10.1002/jcc.21911},
doi = {10.1002/JCC.21911},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CzajlikHP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CzyznikowskaB11,
author = {Zaneta Czyznikowska and
Wojciech Bartkowiak},
title = {Physical origins of the stability of aromatic amino acid core ring-polycyclic
hydrocarbon complexes: {A} post-Hartree-fock and density functional
study},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1887--1895},
year = {2011},
url = {https://doi.org/10.1002/jcc.21771},
doi = {10.1002/JCC.21771},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CzyznikowskaB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DaiWL11,
author = {Qi Dai and
Li Wu and
Lihua Li},
title = {Improving protein structural class prediction using novel combined
sequence information and predicted secondary structural features},
journal = {J. Comput. Chem.},
volume = {32},
number = {16},
pages = {3393--3398},
year = {2011},
url = {https://doi.org/10.1002/jcc.21918},
doi = {10.1002/JCC.21918},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DaiWL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DedachiHFKSK11,
author = {Kenichi Dedachi and
Tatsuya Hirakawa and
Seiya Fujita and
Mahmud Tareq Hassan Khan and
Ingebrigt Sylte and
Noriyuki Kurita},
title = {Specific interactions and binding free energies between thermolysin
and dipeptides: Molecular simulations combined with \emph{Ab initio}
molecular orbital and classical vibrational analysis},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {3047--3057},
year = {2011},
url = {https://doi.org/10.1002/jcc.21887},
doi = {10.1002/JCC.21887},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DedachiHFKSK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DenisI11,
author = {Pablo A. Denis and
Federico Iribarne},
title = {On the applicability of cluster models to study the chemical reactivity
of carbon nanotubes},
journal = {J. Comput. Chem.},
volume = {32},
number = {11},
pages = {2397--2403},
year = {2011},
url = {https://doi.org/10.1002/jcc.21821},
doi = {10.1002/JCC.21821},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DenisI11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DenningPNM11,
author = {Elizabeth J. Denning and
U. Deva Priyakumar and
Lennart Nilsson and
Alexander D. MacKerell Jr.},
title = {Impact of 2{\({'}\)}-hydroxyl sampling on the conformational
properties of {RNA:} Update of the {CHARMM} all-atom additive force
field for {RNA}},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1929--1943},
year = {2011},
url = {https://doi.org/10.1002/jcc.21777},
doi = {10.1002/JCC.21777},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DenningPNM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DeshmukhBG11,
author = {Milind M. Deshmukh and
Libero J. Bartolotti and
Shridhar R. Gadre},
title = {Intramolecular hydrogen bond energy and cooperative interactions in
{\(\alpha\)}-, {\(\beta\)}-, and {\(\gamma\)}-cyclodextrin conformers},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {2996--3004},
year = {2011},
url = {https://doi.org/10.1002/jcc.21881},
doi = {10.1002/JCC.21881},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DeshmukhBG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DiasLP11,
author = {R. S. Dias and
Per Linse and
A. A. C. C. Pais},
title = {Stepwise disproportionation in polyelectrolyte complexes},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2697--2707},
year = {2011},
url = {https://doi.org/10.1002/jcc.21851},
doi = {10.1002/JCC.21851},
timestamp = {Thu, 18 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/DiasLP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DieterichH11,
author = {Johannes M. Dieterich and
Bernd Hartke},
title = {Composition-induced structural transitions in mixed Lennard-Jones
clusters: Global reparametrization and optimization},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1377--1385},
year = {2011},
url = {https://doi.org/10.1002/jcc.21721},
doi = {10.1002/JCC.21721},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DieterichH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DingJXSDCL11,
author = {Zongling Ding and
Jun Jiang and
Huaizhong Xing and
Haibo Shu and
Ruibin Dong and
Xiaoshuang Chen and
Wei Lu},
title = {Transport properties of graphene nanoribbon-based molecular devices},
journal = {J. Comput. Chem.},
volume = {32},
number = {4},
pages = {737--741},
year = {2011},
url = {https://doi.org/10.1002/jcc.21676},
doi = {10.1002/JCC.21676},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DingJXSDCL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DingJXSHCL11,
author = {Zongling Ding and
Jun Jiang and
Huaizhong Xing and
Haibo Shu and
Yan Huang and
Xiaoshuang Chen and
Wei Lu},
title = {The finite-size effect on the transport properties in edge-modified
graphene nanoribbon-based molecular devices},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1753--1759},
year = {2011},
url = {https://doi.org/10.1002/jcc.21760},
doi = {10.1002/JCC.21760},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DingJXSHCL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DlugoszZT11,
author = {Maciej Dlugosz and
Pawel Zielinski and
Joanna Trylska},
title = {Brownian dynamics simulations on {CPU} and {GPU} with BD{\_}BOX},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2734--2744},
year = {2011},
url = {https://doi.org/10.1002/jcc.21847},
doi = {10.1002/JCC.21847},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/DlugoszZT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DominikowskaP11,
author = {Justyna Dominikowska and
Marcin Palusiak},
title = {Cyclooctatetraene dianion - an artifact?},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1441--1448},
year = {2011},
url = {https://doi.org/10.1002/jcc.21730},
doi = {10.1002/JCC.21730},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DominikowskaP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DryzunZA11,
author = {Chaim Dryzun and
Amir Zait and
David Avnir},
title = {Quantitative symmetry and chirality - {A} fast computational algorithm
for large structures: Proteins, macromolecules, nanotubes, and unit
cells},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2526--2538},
year = {2011},
url = {https://doi.org/10.1002/jcc.21828},
doi = {10.1002/JCC.21828},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DryzunZA11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DuSXLYLY11,
author = {Juan Du and
Huijun Sun and
Lili Xi and
Jiazhong Li and
Ying Yang and
Huanxiang Liu and
Xiaojun Yao},
title = {Molecular modeling study of checkpoint kinase 1 inhibitors by multiple
docking strategies and prime/MM-GBSA calculation},
journal = {J. Comput. Chem.},
volume = {32},
number = {13},
pages = {2800--2809},
year = {2011},
url = {https://doi.org/10.1002/jcc.21859},
doi = {10.1002/JCC.21859},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DuSXLYLY11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ElkingPDDP11,
author = {Dennis M. Elking and
Lalith E. Perera and
Robert E. Duke and
Thomas A. Darden and
Lee G. Pedersen},
title = {A finite field method for calculating molecular polarizability tensors
for arbitrary multipole rank},
journal = {J. Comput. Chem.},
volume = {32},
number = {15},
pages = {3283--3295},
year = {2011},
url = {https://doi.org/10.1002/jcc.21914},
doi = {10.1002/JCC.21914},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ElkingPDDP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EriksenOAAMK11,
author = {Janus Juul Eriksen and
J{\'{o}}gvan Magnus H. Olsen and
Kestutis Aidas and
Hans {\AA}gren and
Kurt V. Mikkelsen and
Jacob Kongsted},
title = {Computational protocols for prediction of solute {NMR} relative chemical
shifts. {A} case study of L-tryptophan in aqueous solution},
journal = {J. Comput. Chem.},
volume = {32},
number = {13},
pages = {2853--2864},
year = {2011},
url = {https://doi.org/10.1002/jcc.21867},
doi = {10.1002/JCC.21867},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EriksenOAAMK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FarrokhpourF11,
author = {Hossein Farrokhpour and
Fariman Fathi},
title = {Theoretical study of valance photoelectron spectra of hypoxanthine,
xanthine, and caffeine using direct symmetry-adapted cluster/configuration
interaction methodology},
journal = {J. Comput. Chem.},
volume = {32},
number = {11},
pages = {2479--2491},
year = {2011},
url = {https://doi.org/10.1002/jcc.21832},
doi = {10.1002/JCC.21832},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FarrokhpourF11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FarrokhpourMNC11,
author = {Hossein Farrokhpour and
Zainab Mombeini and
Mansoor Namazian and
Michelle L. Coote},
title = {Intermolecular potential energy surface for CS\({}_{\mbox{2}}\) dimer},
journal = {J. Comput. Chem.},
volume = {32},
number = {5},
pages = {797--809},
year = {2011},
url = {https://doi.org/10.1002/jcc.21658},
doi = {10.1002/JCC.21658},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FarrokhpourMNC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FedichevGM11,
author = {Peter O. Fedichev and
E. G. Getmantsev and
L. I. Menshikov},
title = {\emph{O}(\emph{NlogN}) Continuous electrostatics method for fast calculation
of solvation energies of biomolecules},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1368--1376},
year = {2011},
url = {https://doi.org/10.1002/jcc.21719},
doi = {10.1002/JCC.21719},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FedichevGM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FinkHWMG11,
author = {Florian Fink and
Jochen Hochrein and
Vincent Wolowski and
Rainer Merkl and
Wolfram Gronwald},
title = {{PROCOS:} Computational analysis of protein-protein complexes},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2575--2586},
year = {2011},
url = {https://doi.org/10.1002/jcc.21837},
doi = {10.1002/JCC.21837},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FinkHWMG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Fomin11,
author = {Eduard S. Fomin},
title = {Consideration of data load time on modern processors for the Verlet
table and linked-cell algorithms},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1386--1399},
year = {2011},
url = {https://doi.org/10.1002/jcc.21722},
doi = {10.1002/JCC.21722},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Fomin11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Foroutan-NejadSFRS11,
author = {Cina Foroutan{-}Nejad and
Shant Shahbazian and
Ferran Feixas and
Parviz Rashidi{-}Ranjbar and
Miquel Sol{\`{a}}},
title = {A dissected ring current model for assessing magnetic aromaticity:
{A} general approach for both organic and inorganic rings},
journal = {J. Comput. Chem.},
volume = {32},
number = {11},
pages = {2422--2431},
year = {2011},
url = {https://doi.org/10.1002/jcc.21824},
doi = {10.1002/JCC.21824},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Foroutan-NejadSFRS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FortiBEM11,
author = {Flavio Forti and
Leonardo Boechi and
Dario A. Estrin and
Marcelo A. Marti},
title = {Comparing and combining implicit ligand sampling with multiple steered
molecular dynamics to study ligand migration processes in heme proteins},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2219--2231},
year = {2011},
url = {https://doi.org/10.1002/jcc.21805},
doi = {10.1002/JCC.21805},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FortiBEM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FuLM11,
author = {Zheng Fu and
Xue Li and
Kenneth M. Merz Jr.},
title = {Accurate assessment of the strain energy in a protein-bound drug using
{QM/MM} X-ray refinement and converged quantum chemistry},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2587--2597},
year = {2011},
url = {https://doi.org/10.1002/jcc.21838},
doi = {10.1002/JCC.21838},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FuLM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GanesanBLPT11,
author = {Narayan Ganesan and
Brad A. Bauer and
Timothy R. Lucas and
Sandeep Patel and
Michela Taufer},
title = {Structural, dynamic, and electrostatic properties of fully hydrated
{DMPC} bilayers from molecular dynamics simulations accelerated with
graphical processing units (GPUs)},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {2958--2973},
year = {2011},
url = {https://doi.org/10.1002/jcc.21871},
doi = {10.1002/JCC.21871},
timestamp = {Sat, 05 Sep 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GanesanBLPT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GanesanWF11,
author = {Aravindhan Ganesan and
Feng Wang and
Chantal T. Falzon},
title = {Intramolecular interactions of L-phenylalanine: Valence ionization
spectra and orbital momentum distributions of its fragment molecules},
journal = {J. Comput. Chem.},
volume = {32},
number = {3},
pages = {525--535},
year = {2011},
url = {https://doi.org/10.1002/jcc.21639},
doi = {10.1002/JCC.21639},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GanesanWF11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Garcia-RisuenoEA11,
author = {Pablo Garc{\'{\i}}a{-}Risue{\~{n}}o and
Pablo Echenique and
Jos{\'{e}} Luis Alonso},
title = {Exact and efficient calculation of lagrange multipliers in biological
polymers with constrained bond lengths and bond angles: Proteins and
nucleic acids as example cases},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {3039--3046},
year = {2011},
url = {https://doi.org/10.1002/jcc.21885},
doi = {10.1002/JCC.21885},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Garcia-RisuenoEA11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GenhedenR11,
author = {Samuel Genheden and
Ulf Ryde},
title = {A comparison of different initialization protocols to obtain statistically
independent molecular dynamics simulations},
journal = {J. Comput. Chem.},
volume = {32},
number = {2},
pages = {187--195},
year = {2011},
url = {https://doi.org/10.1002/jcc.21546},
doi = {10.1002/JCC.21546},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GenhedenR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GhillemijnBNA11,
author = {Dieter Ghillemijn and
Patrick Bultinck and
Dimitri Van Neck and
Paul W. Ayers},
title = {A self-consistent Hirshfeld method for the atom in the molecule based
on minimization of information loss},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1561--1567},
year = {2011},
url = {https://doi.org/10.1002/jcc.21734},
doi = {10.1002/JCC.21734},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GhillemijnBNA11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Gilbert11,
author = {Thomas M. Gilbert},
title = {Testing the {ONIOM} {G2R3} model against donor-acceptor dissociation
energies of group 13-15 complexes: Accuracy comparable to CCSD(T)/aug-CC-pVTZ
at a fraction of the resource cost},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1493--1499},
year = {2011},
url = {https://doi.org/10.1002/jcc.21725},
doi = {10.1002/JCC.21725},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Gilbert11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GoldsteinFG11,
author = {Moshe Goldstein and
Erick Fredj and
R. Benny Gerber},
title = {A new hybrid algorithm for finding the lowest minima of potential
surfaces: Approach and application to peptides},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1785--1800},
year = {2011},
url = {https://doi.org/10.1002/jcc.21755},
doi = {10.1002/JCC.21755},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GoldsteinFG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GranucciP11,
author = {Giovanni Granucci and
Maurizio Persico},
title = {Gradients for configuration interaction energies with spin-orbit coupling
in a semiempirical framework},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2690--2696},
year = {2011},
url = {https://doi.org/10.1002/jcc.21850},
doi = {10.1002/JCC.21850},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GranucciP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GrebnerBSE11,
author = {Christoph Grebner and
Johannes Becker and
Svetlana Stepanenko and
Bernd Engels},
title = {Efficiency of tabu-search-based conformational search algorithms},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2245--2253},
year = {2011},
url = {https://doi.org/10.1002/jcc.21807},
doi = {10.1002/JCC.21807},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GrebnerBSE11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Gregori-PuigjaneGM11,
author = {Elisabet Gregori{-}Puigjan{\'{e}} and
Rut Garriga{-}Sust and
Jordi Mestres},
title = {Indexing molecules with chemical graph identifiers},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2638--2646},
year = {2011},
url = {https://doi.org/10.1002/jcc.21843},
doi = {10.1002/JCC.21843},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Gregori-PuigjaneGM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GrigoropoulosS11,
author = {Alexios Grigoropoulos and
Robert K. Szilagyi},
title = {\emph{In silico} evaluation of proposed biosynthetic pathways for
the unique dithiolate ligand of the H-cluster of [FeFe]-hydrogenase},
journal = {J. Comput. Chem.},
volume = {32},
number = {15},
pages = {3194--3206},
year = {2011},
url = {https://doi.org/10.1002/jcc.21901},
doi = {10.1002/JCC.21901},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GrigoropoulosS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GrimmeEG11,
author = {Stefan Grimme and
Stephan Ehrlich and
Lars Goerigk},
title = {Effect of the damping function in dispersion corrected density functional
theory},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1456--1465},
year = {2011},
url = {https://doi.org/10.1002/jcc.21759},
doi = {10.1002/JCC.21759},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/GrimmeEG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GrosdidierZM11,
author = {Aur{\'{e}}lien Grosdidier and
Vincent Zoete and
Olivier Michielin},
title = {Fast docking using the {CHARMM} force field with EADock {DSS}},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2149--2159},
year = {2011},
url = {https://doi.org/10.1002/jcc.21797},
doi = {10.1002/JCC.21797},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GrosdidierZM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GruberP11,
author = {Christian C. Gruber and
J{\"{u}}rgen Pleiss},
title = {Systematic benchmarking of large molecular dynamics simulations employing
{GROMACS} on massive multiprocessing facilities},
journal = {J. Comput. Chem.},
volume = {32},
number = {4},
pages = {600--606},
year = {2011},
url = {https://doi.org/10.1002/jcc.21645},
doi = {10.1002/JCC.21645},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GruberP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GuptaC11,
author = {Rini Gupta and
Amalendu Chandra},
title = {Nonideality in diffusion of ionic and neutral solutes and hydrogen
bond dynamics in dimethyl sulfoxide-chloroform mixtures of varying
composition},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2679--2689},
year = {2011},
url = {https://doi.org/10.1002/jcc.21849},
doi = {10.1002/JCC.21849},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GuptaC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GutsevWPJ11,
author = {Gennady L. Gutsev and
Charles A. Weatherford and
Kalpataru Pradhan and
Purusottam Jena},
title = {Density functional study of neutral and anionic AlO\emph{\({}_{\mbox{n}}\)}
and ScO\emph{\({}_{\mbox{n}}\)} with high oxygen content},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {2974--2982},
year = {2011},
url = {https://doi.org/10.1002/jcc.21878},
doi = {10.1002/JCC.21878},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GutsevWPJ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HahnkeKRS11,
author = {Volker H{\"{a}}hnke and
Alexander Klenner and
Friedrich Rippmann and
Gisbert Schneider},
title = {Pharmacophore alignment search tool: Influence of the third dimension
on text-based similarity searching},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1618--1634},
year = {2011},
url = {https://doi.org/10.1002/jcc.21742},
doi = {10.1002/JCC.21742},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HahnkeKRS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HahnkeS11,
author = {Volker H{\"{a}}hnke and
Gisbert Schneider},
title = {Pharmacophore alignment search tool: Influence of scoring systems
on text-based similarity searching},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1635--1647},
year = {2011},
url = {https://doi.org/10.1002/jcc.21741},
doi = {10.1002/JCC.21741},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HahnkeS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HalbertCB11,
author = {St{\'{e}}phanie Halbert and
Carine Clavagu{\'{e}}ra and
Guy Bouchoux},
title = {The shape of gaseous \emph{n}-butylbenzene: Assessment of computational
methods and comparison with experiments},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1550--1560},
year = {2011},
url = {https://doi.org/10.1002/jcc.21733},
doi = {10.1002/JCC.21733},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HalbertCB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Hamacher11,
author = {Kay Hamacher},
title = {Efficient quantification of the importance of contacts for the dynamical
stability of proteins},
journal = {J. Comput. Chem.},
volume = {32},
number = {5},
pages = {810--815},
year = {2011},
url = {https://doi.org/10.1002/jcc.21659},
doi = {10.1002/JCC.21659},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Hamacher11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HanSLWWZCZ11,
author = {Peipei Han and
Kehe Su and
Yan Liu and
Yanli Wang and
Xin Wang and
Qingfeng Zeng and
Laifei Cheng and
Litong Zhang},
title = {Reaction rate of propene pyrolysis},
journal = {J. Comput. Chem.},
volume = {32},
number = {13},
pages = {2745--2755},
year = {2011},
url = {https://doi.org/10.1002/jcc.21854},
doi = {10.1002/JCC.21854},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HanSLWWZCZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HanYLHZYCLM11,
author = {Chong Han and
Shi{-}Shen Yan and
Xue{-}Ling Lin and
Shu{-}Jun Hu and
Ming{-}Wen Zhao and
Xin{-}Xin Yao and
Yan{-}Xue Chen and
Guo{-}Lei Liu and
Liang{-}Mo Mei},
title = {Effect of native defects and Co doping on ferromagnetism in HfO\({}_{\mbox{2}}\):
First-principles calculations},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1298--1302},
year = {2011},
url = {https://doi.org/10.1002/jcc.21711},
doi = {10.1002/JCC.21711},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HanYLHZYCLM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HanZ11,
author = {Boran Han and
Yujun Zheng},
title = {Nonadiabatic quantum dynamics in O(\({}^{\mbox{3}}\)P)+H\({}_{\mbox{2}}\){\(\rightarrow\)}OH+H:
{A} revisited study},
journal = {J. Comput. Chem.},
volume = {32},
number = {16},
pages = {3520--3525},
year = {2011},
url = {https://doi.org/10.1002/jcc.21940},
doi = {10.1002/JCC.21940},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HanZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Hanke11,
author = {Felix Hanke},
title = {Sensitivity analysis and uncertainty calculation for dispersion corrected
density functional theory},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1424--1430},
year = {2011},
url = {https://doi.org/10.1002/jcc.21724},
doi = {10.1002/JCC.21724},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Hanke11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HansenH11,
author = {Halvor S. Hansen and
Philippe H. H{\"{u}}nenberger},
title = {A reoptimized {GROMOS} force field for hexopyranose-based carbohydrates
accounting for the relative free energies of ring conformers, anomers,
epimers, hydroxymethyl rotamers, and glycosidic linkage conformers},
journal = {J. Comput. Chem.},
volume = {32},
number = {6},
pages = {998--1032},
year = {2011},
url = {https://doi.org/10.1002/jcc.21675},
doi = {10.1002/JCC.21675},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HansenH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HaoSYFS11,
author = {Qiang Hao and
Andrew C. Simmonett and
Yukio Yamaguchi and
De{-}Cai Fang and
Henry F. Schaefer III},
title = {From acetylene complexes to vinylidene structures: The GeC\({}_{\mbox{2}}\)H\({}_{\mbox{2}}\)
system},
journal = {J. Comput. Chem.},
volume = {32},
number = {1},
pages = {15--22},
year = {2011},
url = {https://doi.org/10.1002/jcc.21593},
doi = {10.1002/JCC.21593},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HaoSYFS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HeyndrickxSBSM11,
author = {Wouter Heyndrickx and
Pedro Salvador and
Patrick Bultinck and
Miquel Sol{\`{a}} and
Eduard Matito},
title = {Performance of 3D-space-based atoms-in-molecules methods for electronic
delocalization aromaticity indices},
journal = {J. Comput. Chem.},
volume = {32},
number = {3},
pages = {386--395},
year = {2011},
url = {https://doi.org/10.1002/jcc.21621},
doi = {10.1002/JCC.21621},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HeyndrickxSBSM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HoriYUS11,
author = {Kenji Hori and
Toru Yamaguchi and
Keita Uezu and
Michinori Sumimoto},
title = {A free-energy perturbation method based on Monte Carlo simulations
using quantum mechanical calculations {(QM/MC/FEP} method): Application
to highly solvent-dependent reactions},
journal = {J. Comput. Chem.},
volume = {32},
number = {5},
pages = {778--786},
year = {2011},
url = {https://doi.org/10.1002/jcc.21653},
doi = {10.1002/JCC.21653},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HoriYUS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HouWLW11,
author = {Tingjun Hou and
Junmei Wang and
Youyong Li and
Wei Wang},
title = {Assessing the performance of the molecular mechanics/Poisson Boltzmann
surface area and molecular mechanics/generalized Born surface area
methods. {II.} The accuracy of ranking poses generated from docking},
journal = {J. Comput. Chem.},
volume = {32},
number = {5},
pages = {866--877},
year = {2011},
url = {https://doi.org/10.1002/jcc.21666},
doi = {10.1002/JCC.21666},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HouWLW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HuangRL11,
author = {Wen{-}Fei Huang and
P. Raghunath and
M. C. Lin},
title = {Computational study on the reactions of H\({}_{\mbox{2}}\)O\({}_{\mbox{2}}\)
on TiO\({}_{\mbox{2}}\) anatase {(101)} and rutile {(110)} surfaces},
journal = {J. Comput. Chem.},
volume = {32},
number = {6},
pages = {1065--1081},
year = {2011},
url = {https://doi.org/10.1002/jcc.21686},
doi = {10.1002/JCC.21686},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HuangRL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HuangSZWL11,
author = {Zhaowei Huang and
Hui Sun and
Houyu Zhang and
Yue Wang and
Fei Li},
title = {{\(\pi\)}-{\(\pi\)} interaction of quinacridone derivatives},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2055--2063},
year = {2011},
url = {https://doi.org/10.1002/jcc.21782},
doi = {10.1002/JCC.21782},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HuangSZWL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Ibrahim11,
author = {Mahmoud A. A. Ibrahim},
title = {Molecular mechanical study of halogen bonding in drug discovery},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2564--2574},
year = {2011},
url = {https://doi.org/10.1002/jcc.21836},
doi = {10.1002/JCC.21836},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Ibrahim11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IkebeUKSYTNH11,
author = {Jinzen Ikebe and
Koji Umezawa and
Narutoshi Kamiya and
Takanori Sugihara and
Yasushige Yonezawa and
Yu Takano and
Haruki Nakamura and
Junichi Higo},
title = {Theory for trivial trajectory parallelization of multicanonical molecular
dynamics and application to a polypeptide in water},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1286--1297},
year = {2011},
url = {https://doi.org/10.1002/jcc.21710},
doi = {10.1002/JCC.21710},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IkebeUKSYTNH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IliffLKR11,
author = {Hadley A. Iliff and
Diane L. Lynch and
Evangelia Kotsikorou and
Patricia H. Reggio},
title = {Parameterization of Org27569: An allosteric modulator of the cannabinoid
CB\({}_{\mbox{1}}\) {G} protein-coupled receptor},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2119--2126},
year = {2011},
url = {https://doi.org/10.1002/jcc.21794},
doi = {10.1002/JCC.21794},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IliffLKR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/InagakiYK11,
author = {Taichi Inagaki and
Takeshi Yamamoto and
Shigeki Kato},
title = {Proton-coupled electron transfer of the phenoxyl/phenol couple: Effect
of Hartree-Fock exchange on transition structures},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {3081--3091},
year = {2011},
url = {https://doi.org/10.1002/jcc.21892},
doi = {10.1002/JCC.21892},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/InagakiYK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IzanlooPAA11,
author = {C. Izanloo and
G. A. Parsafar and
Hadi Abroshan and
Hamed Akbarzadeh},
title = {Denaturation of Drew-Dickerson {DNA} in a high salt concentration
medium: Molecular dynamics simulations},
journal = {J. Comput. Chem.},
volume = {32},
number = {16},
pages = {3354--3361},
year = {2011},
url = {https://doi.org/10.1002/jcc.21908},
doi = {10.1002/JCC.21908},
timestamp = {Wed, 13 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IzanlooPAA11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JacobBAM11,
author = {Reed B. Jacob and
Casey W. Bullock and
Timothy L. Andersen and
Owen M. McDougal},
title = {DockoMatic: Automated peptide analog creation for high throughput
virtual screening},
journal = {J. Comput. Chem.},
volume = {32},
number = {13},
pages = {2936--2941},
year = {2011},
url = {https://doi.org/10.1002/jcc.21864},
doi = {10.1002/JCC.21864},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/JacobBAM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JacobBBGGKSV11,
author = {Christoph R. Jacob and
S. Maya Beyhan and
Rosa E. Bulo and
Andr{\'{e}} Severo Pereira Gomes and
Andreas W. G{\"{o}}tz and
Karin Kiewisch and
Jetze Sikkema and
Lucas Visscher},
title = {PyADF - {A} scripting framework for multiscale quantum chemistry},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2328--2338},
year = {2011},
url = {https://doi.org/10.1002/jcc.21810},
doi = {10.1002/JCC.21810},
timestamp = {Sat, 05 Sep 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JacobBBGGKSV11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JadraqueM11,
author = {Maria Jadraque and
Margarita Mart{\'{\i}}n Mu{\~{n}}oz},
title = {Charge-transfer processes in the assembly of Si\({}_{\mbox{\emph{n}}}\)O\({}_{\mbox{\emph{m}}}\)
neutral clusters},
journal = {J. Comput. Chem.},
volume = {32},
number = {16},
pages = {3497--3504},
year = {2011},
url = {https://doi.org/10.1002/jcc.21934},
doi = {10.1002/JCC.21934},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JadraqueM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JailletCPC11,
author = {Leonard Jaillet and
Francesc Corcho and
Juan Jes{\'{u}}s P{\'{e}}rez and
Juan Cort{\'{e}}s},
title = {Randomized tree construction algorithm to explore energy landscapes},
journal = {J. Comput. Chem.},
volume = {32},
number = {16},
pages = {3464--3474},
year = {2011},
url = {https://doi.org/10.1002/jcc.21931},
doi = {10.1002/JCC.21931},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JailletCPC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Jaramillo-BoteroSQG11,
author = {Andr{\'{e}}s Jaramillo{-}Botero and
Julius Su and
Qi An and
William A. Goddard III},
title = {Large-scale, long-term nonadiabatic electron molecular dynamics for
describing material properties and phenomena in extreme environments},
journal = {J. Comput. Chem.},
volume = {32},
number = {3},
pages = {497--512},
year = {2011},
url = {https://doi.org/10.1002/jcc.21637},
doi = {10.1002/JCC.21637},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Jaramillo-BoteroSQG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Jimenez-hallaMBRS11,
author = {J. Oscar C. Jim{\'{e}}nez{-}Halla and
Eduard Matito and
Llu{\'{\i}}s Blancafort and
Juvencio Robles and
Miquel Sol{\`{a}}},
title = {Erratum: Tuning aromaticity in trigonal alkaline earth metal clusters
and their alkali metal salts},
journal = {J. Comput. Chem.},
volume = {32},
number = {2},
pages = {372--373},
year = {2011},
url = {https://doi.org/10.1002/jcc.21672},
doi = {10.1002/JCC.21672},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Jimenez-hallaMBRS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JingCGWYZL11,
author = {Qun Jing and
Hai{-}Bin Cao and
Gui{-}Xian Ge and
Yuan Xu Wang and
Hong{-}Xia Yan and
Ziying Zhang and
Yun{-}Hu Liu},
title = {Giant magnetic moment of the core-shell Co\({}_{\mbox{13}}\)@Mn\({}_{\mbox{20}}\)
clusters: First-principles calculations},
journal = {J. Comput. Chem.},
volume = {32},
number = {11},
pages = {2474--2478},
year = {2011},
url = {https://doi.org/10.1002/jcc.21831},
doi = {10.1002/JCC.21831},
timestamp = {Fri, 19 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JingCGWYZL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JoSDMI11,
author = {Sunhwan Jo and
Kevin C. Song and
Heather Desaire and
Alexander D. MacKerell Jr. and
Wonpil Im},
title = {Glycan reader: Automated sugar identification and simulation preparation
for carbohydrates and glycoproteins},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {3135--3141},
year = {2011},
url = {https://doi.org/10.1002/jcc.21886},
doi = {10.1002/JCC.21886},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JoSDMI11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JongSVMBG11,
author = {Djurre H. De Jong and
Lars V. Sch{\"{a}}fer and
Alex H. de Vries and
Siewert J. Marrink and
Herman J. C. Berendsen and
Helmut Grubm{\"{u}}ller},
title = {Determining equilibrium constants for dimerization reactions from
molecular dynamics simulations},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1919--1928},
year = {2011},
url = {https://doi.org/10.1002/jcc.21776},
doi = {10.1002/JCC.21776},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JongSVMBG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KaragiannisKPT11,
author = {Efstathios E. Karagiannis and
Christos E. Kefalidis and
Ioanna Petrakopoulou and
Constantinos A. Tsipis},
title = {Density functional study of structural, electronic, and optical properties
of small bimetallic ruthenium-copper clusters},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1241--1261},
year = {2011},
url = {https://doi.org/10.1002/jcc.21705},
doi = {10.1002/JCC.21705},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KaragiannisKPT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Karimi-VarzanehQCCM11,
author = {Hossein Ali Karimi{-}Varzaneh and
Hu{-}Jun Qian and
Xiaoyu Chen and
Paola Carbone and
Florian M{\"{u}}ller{-}Plathe},
title = {IBIsCO: {A} molecular dynamics simulation package for coarse-grained
simulation},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1475--1487},
year = {2011},
url = {https://doi.org/10.1002/jcc.21717},
doi = {10.1002/JCC.21717},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Karimi-VarzanehQCCM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KatoudaKNN11,
author = {Michio Katouda and
Masato Kobayashi and
Hiromi Nakai and
Shigeru Nagase},
title = {Two-level hierarchical parallelization of second-order M{\o}ller-plesset
perturbation calculations in divide-and-conquer method},
journal = {J. Comput. Chem.},
volume = {32},
number = {13},
pages = {2756--2764},
year = {2011},
url = {https://doi.org/10.1002/jcc.21855},
doi = {10.1002/JCC.21855},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KatoudaKNN11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KesharwaniG11,
author = {Manoj K. Kesharwani and
Bishwajit Ganguly},
title = {Probing the structural and electronic effects to stabilize nonplanar
forms of thioamide derivatives: {A} computational study},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2170--2176},
year = {2011},
url = {https://doi.org/10.1002/jcc.21800},
doi = {10.1002/JCC.21800},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KesharwaniG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KimNE11,
author = {Jae In Kim and
Sungsoo Na and
Kilho Eom},
title = {Domain decomposition-based structural condensation of large protein
structures for understanding their conformational dynamics},
journal = {J. Comput. Chem.},
volume = {32},
number = {1},
pages = {161--169},
year = {2011},
url = {https://doi.org/10.1002/jcc.21613},
doi = {10.1002/JCC.21613},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KimNE11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KimYCL11,
author = {Jongtaek Kim and
Eunjung Yoo and
Sukbok Chang and
Yoon Sup Lee},
title = {Electronic and chelation effects on the unusual C2-methylation of
\emph{N}-(\emph{para}-substituted)phenylaziridines with lithium organocuprates},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1859--1868},
year = {2011},
url = {https://doi.org/10.1002/jcc.21768},
doi = {10.1002/JCC.21768},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KimYCL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KjaerSK11,
author = {Hanna Kj{\ae}r and
Stephan P. A. Sauer and
Jacob Kongsted},
title = {The coupling constant polarizability and hyperpolarizabilty of \({}^{\mbox{1}}\)\emph{J}(NH)
in \emph{N}-methylacetamide, and its application for the multipole
spin-spin coupling constant polarizability/reaction field approach
to solvation},
journal = {J. Comput. Chem.},
volume = {32},
number = {15},
pages = {3168--3174},
year = {2011},
url = {https://doi.org/10.1002/jcc.21897},
doi = {10.1002/JCC.21897},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KjaerSK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KleninTSW11,
author = {Konstantin V. Klenin and
Frank Tristram and
Timo Strunk and
Wolfgang Wenzel},
title = {Derivatives of molecular surface area and volume: Simple and exact
analytical formulas},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2647--2653},
year = {2011},
url = {https://doi.org/10.1002/jcc.21844},
doi = {10.1002/JCC.21844},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KleninTSW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Kneller11,
author = {Gerald R. Kneller},
title = {Comment on "Fast determination of the optimal rotational matrix for
macromolecular superpositions" {[J.} Comp. Chem. 31 1561 {(2010)]}},
journal = {J. Comput. Chem.},
volume = {32},
number = {1},
pages = {183--184},
year = {2011},
url = {https://doi.org/10.1002/jcc.21607},
doi = {10.1002/JCC.21607},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Kneller11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KnightB11,
author = {Jennifer L. Knight and
Charles L. Brooks III},
title = {Surveying implicit solvent models for estimating small molecule absolute
hydration free energies},
journal = {J. Comput. Chem.},
volume = {32},
number = {13},
pages = {2909--2923},
year = {2011},
url = {https://doi.org/10.1002/jcc.21876},
doi = {10.1002/JCC.21876},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KnightB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KnightB11a,
author = {Jennifer L. Knight and
Charles L. Brooks III},
title = {Applying efficient implicit nongeometric constraints in alchemical
free energy simulations},
journal = {J. Comput. Chem.},
volume = {32},
number = {16},
pages = {3423--3432},
year = {2011},
url = {https://doi.org/10.1002/jcc.21921},
doi = {10.1002/JCC.21921},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KnightB11a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KokuboTO11,
author = {Hironori Kokubo and
Toshimasa Tanaka and
Yuko Okamoto},
title = {\emph{Ab Initio} prediction of protein-ligand binding structures by
replica-exchange umbrella sampling simulations},
journal = {J. Comput. Chem.},
volume = {32},
number = {13},
pages = {2810--2821},
year = {2011},
url = {https://doi.org/10.1002/jcc.21860},
doi = {10.1002/JCC.21860},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KokuboTO11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KonigB11,
author = {Gerhard K{\"{o}}nig and
Stefan Boresch},
title = {Non-Boltzmann sampling and Bennett's acceptance ratio method: How
to profit from bending the rules},
journal = {J. Comput. Chem.},
volume = {32},
number = {6},
pages = {1082--1090},
year = {2011},
url = {https://doi.org/10.1002/jcc.21687},
doi = {10.1002/JCC.21687},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KonigB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Kowal11,
author = {Andrzej T. Kowal},
title = {\emph{Ab initio} molecular geometry and anharmonic vibrational spectra
of thiourea and thiourea-d\({}_{\mbox{4}}\)},
journal = {J. Comput. Chem.},
volume = {32},
number = {4},
pages = {718--729},
year = {2011},
url = {https://doi.org/10.1002/jcc.21665},
doi = {10.1002/JCC.21665},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Kowal11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KozlowskiP11,
author = {David Kozlowski and
Julien Pilm{\'{e}}},
title = {New insights in quantum chemical topology studies using numerical
grid-based analyses},
journal = {J. Comput. Chem.},
volume = {32},
number = {15},
pages = {3207--3217},
year = {2011},
url = {https://doi.org/10.1002/jcc.21903},
doi = {10.1002/JCC.21903},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KozlowskiP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LabatPAS11,
author = {Fr{\'{e}}d{\'{e}}ric Labat and
Claude Pouchan and
Carlo Adamo and
Gustavo E. Scuseria},
title = {Role of nonlocal exchange in molecular crystals: The case of two proton-ordered
phases of ice},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2177--2185},
year = {2011},
url = {https://doi.org/10.1002/jcc.21801},
doi = {10.1002/JCC.21801},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LabatPAS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LandeSMSPPGCP11,
author = {Aur{\'{e}}lien de la Lande and
Dennis R. Salahub and
Jacques Maddaluno and
Anthony Scemama and
Julien Pilm{\'{e}} and
Olivier Parisel and
Helene Gerard and
Michel Caffarel and
Jean{-}Philip Piquemal},
title = {Spin-driven activation of dioxygen in various metalloenzymes and their
inspired models},
journal = {J. Comput. Chem.},
volume = {32},
number = {6},
pages = {1178--1182},
year = {2011},
url = {https://doi.org/10.1002/jcc.21698},
doi = {10.1002/JCC.21698},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LandeSMSPPGCP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LaoY11,
author = {Ka{-}un Lao and
Chin{-}Hui Yu},
title = {A computational study of unique properties of pillar[\emph{n}]quinones:
Self-assembly to tubular structures and potential applications as
electron acceptors and anion recognizers},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2716--2726},
year = {2011},
url = {https://doi.org/10.1002/jcc.21853},
doi = {10.1002/JCC.21853},
timestamp = {Wed, 15 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LaoY11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LaouiP11,
author = {Abdel Laoui and
Valery R. Polyakov},
title = {Web services as applications' integration tool: QikProp case study},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1944--1951},
year = {2011},
url = {https://doi.org/10.1002/jcc.21778},
doi = {10.1002/JCC.21778},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LaouiP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Larin11,
author = {Alexander V. Larin},
title = {Point atomic multipole moments for simulation of electrostatic potential
and field in all-siliceous zeolites},
journal = {J. Comput. Chem.},
volume = {32},
number = {11},
pages = {2459--2473},
year = {2011},
url = {https://doi.org/10.1002/jcc.21830},
doi = {10.1002/JCC.21830},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Larin11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LatekK11,
author = {Dorota Latek and
Andrzej Kolinski},
title = {{CABS-NMR} - De novo tool for rapid global fold determination from
chemical shifts, residual dipolar couplings and sparse methyl-methyl
noes},
journal = {J. Comput. Chem.},
volume = {32},
number = {3},
pages = {536--544},
year = {2011},
url = {https://doi.org/10.1002/jcc.21640},
doi = {10.1002/JCC.21640},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LatekK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LaunayS11,
author = {Guillaume Launay and
Thomas Simonson},
title = {A large decoy set of protein-protein complexes produced by flexible
docking},
journal = {J. Comput. Chem.},
volume = {32},
number = {1},
pages = {106--120},
year = {2011},
url = {https://doi.org/10.1002/jcc.21604},
doi = {10.1002/JCC.21604},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LaunayS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LauryBHSWW11,
author = {Marie L. Laury and
Scott E. Boesch and
Ian Haken and
Pankaj Sinha and
Ralph A. Wheeler and
Angela K. Wilson},
title = {Harmonic vibrational frequencies: Scale factors for pure, hybrid,
hybrid meta, and double-hybrid functionals in conjunction with correlation
consistent basis sets},
journal = {J. Comput. Chem.},
volume = {32},
number = {11},
pages = {2339--2347},
year = {2011},
url = {https://doi.org/10.1002/jcc.21811},
doi = {10.1002/JCC.21811},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LauryBHSWW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeeH11,
author = {Chewook Lee and
Sihyun Ham},
title = {Characterizing amyloid-beta protein misfolding from molecular dynamics
simulations with explicit water},
journal = {J. Comput. Chem.},
volume = {32},
number = {2},
pages = {349--355},
year = {2011},
url = {https://doi.org/10.1002/jcc.21628},
doi = {10.1002/JCC.21628},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeeH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LegenskiZZHWCCF11,
author = {Nicole Legenski and
Chenggang Zhou and
Qingfan Zhang and
Bo Han and
Jinping Wu and
Liang Chen and
Hansong Cheng and
Robert C. Forrey},
title = {Force fields for metallic clusters and nanoparticles},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1711--1720},
year = {2011},
url = {https://doi.org/10.1002/jcc.21753},
doi = {10.1002/JCC.21753},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LegenskiZZHWCCF11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeisZ11,
author = {Simon Leis and
Martin Zacharias},
title = {Efficient inclusion of receptor flexibility in grid-based protein-ligand
docking},
journal = {J. Comput. Chem.},
volume = {32},
number = {16},
pages = {3433--3439},
year = {2011},
url = {https://doi.org/10.1002/jcc.21923},
doi = {10.1002/JCC.21923},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeisZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LettieriMZ11,
author = {Steven Lettieri and
Artem B. Mamonov and
Daniel M. Zuckerman},
title = {Extending fragment-based free energy calculations with library monte
carlo simulation: Annealing in interaction space},
journal = {J. Comput. Chem.},
volume = {32},
number = {6},
pages = {1135--1143},
year = {2011},
url = {https://doi.org/10.1002/jcc.21695},
doi = {10.1002/JCC.21695},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LettieriMZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiJW11,
author = {Yang Li and
Xiao{-}Nan Jiang and
Chang{-}Sheng Wang},
title = {Rapid evaluation of the binding energies in hydrogen-bonded amide-thymine
and amide-uracil dimers in gas phase},
journal = {J. Comput. Chem.},
volume = {32},
number = {5},
pages = {953--966},
year = {2011},
url = {https://doi.org/10.1002/jcc.21680},
doi = {10.1002/JCC.21680},
timestamp = {Tue, 04 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiJW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiL11,
author = {Xianfeng Li and
Robert A. Latour},
title = {The temperature intervals with global exchange of replicas empirical
accelerated sampling method: Parameter sensitivity and extension to
a complex molecular system},
journal = {J. Comput. Chem.},
volume = {32},
number = {6},
pages = {1091--1100},
year = {2011},
url = {https://doi.org/10.1002/jcc.21689},
doi = {10.1002/JCC.21689},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiLLLC11,
author = {Qing{-}Zhong Li and
Ran Li and
Zhenbo Liu and
Wen{-}Zuo Li and
Jian{-}Bo Cheng},
title = {Interplay between halogen bond and lithium bond in MCN-LiCN-XCCH {(M}
= H, Li, and Na; {X} = Cl, Br, and {I)} complex: The enhancement of
halogen bond by a lithium bond},
journal = {J. Comput. Chem.},
volume = {32},
number = {15},
pages = {3296--3303},
year = {2011},
url = {https://doi.org/10.1002/jcc.21916},
doi = {10.1002/JCC.21916},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiLLLC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiLLM11,
author = {Hongping Li and
Shuhui Lv and
Xiaojuan Liu and
Jian Meng},
title = {First-principles investigation of {A-B} intersite charge transfer
and correlated electrical and magnetic properties in BiCu\({}_{\mbox{3}}\)Fe\({}_{\mbox{4}}\)O\({}_{\mbox{12}}\)},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1235--1240},
year = {2011},
url = {https://doi.org/10.1002/jcc.21704},
doi = {10.1002/JCC.21704},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiLLM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiMZWZ11,
author = {Chun Li and
Hong Ma and
Yang Zhou and
Xiaolei Wang and
Xiaoqi Zheng},
title = {Similarity analysis of {DNA} sequences based on the weighted pseudo-entropy},
journal = {J. Comput. Chem.},
volume = {32},
number = {4},
pages = {675--680},
year = {2011},
url = {https://doi.org/10.1002/jcc.21656},
doi = {10.1002/JCC.21656},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiMZWZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiW11,
author = {Yang Li and
Chang{-}Sheng Wang},
title = {Rapid evaluation of the binding energies between peptide amide and
{DNA} base},
journal = {J. Comput. Chem.},
volume = {32},
number = {13},
pages = {2765--2773},
year = {2011},
url = {https://doi.org/10.1002/jcc.21856},
doi = {10.1002/JCC.21856},
timestamp = {Tue, 04 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiWLZL11,
author = {Xiao{-}Na Li and
Zhi{-}Jian Wu and
Xi{-}Yan Li and
Hong{-}Jie Zhang and
Xiao{-}Juan Liu},
title = {Theoretical study on phosphorescence efficiency and color tuning from
orange to blue-green of Ir(III) complexes based on substituted 2-phenylimidazo[1,
2-a]pyridine ligand},
journal = {J. Comput. Chem.},
volume = {32},
number = {6},
pages = {1033--1042},
year = {2011},
url = {https://doi.org/10.1002/jcc.21682},
doi = {10.1002/JCC.21682},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiWLZL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiXLWLSLYL11,
author = {Shuyan Li and
Lili Xi and
Jiazhong Li and
Chengqi Wang and
Beilei Lei and
Yulin Shen and
Huanxiang Liu and
Xiaojun Yao and
Biao Li},
title = {\emph{In silico} prediction of deleterious single amino acid polymorphisms
from amino acid sequence},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1211--1216},
year = {2011},
url = {https://doi.org/10.1002/jcc.21701},
doi = {10.1002/JCC.21701},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiXLWLSLYL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiZHH11,
author = {Guang{-}Yue Li and
Guang{-}Jiu Zhao and
Ke{-}Li Han and
Guo{-}Zhong He},
title = {A {TD-DFT} study on the cyanide-chemosensing mechanism of 8-formyl-7-hydroxycoumarin},
journal = {J. Comput. Chem.},
volume = {32},
number = {4},
pages = {668--674},
year = {2011},
url = {https://doi.org/10.1002/jcc.21651},
doi = {10.1002/JCC.21651},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiZHH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiZHSB11,
author = {Huifang Li and
Laibin Zhang and
Li Han and
Wenming Sun and
Yuxiang Bu},
title = {Internucleotide \emph{J}-couplings and chemical shifts of the N---H{\(\cdot\)}{\(\cdot\)}{\(\cdot\)}N
hydrogen-bonds in the radiation-damaged guanine-cytosine base pairs},
journal = {J. Comput. Chem.},
volume = {32},
number = {6},
pages = {1159--1169},
year = {2011},
url = {https://doi.org/10.1002/jcc.21699},
doi = {10.1002/JCC.21699},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiZHSB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiZJLLC11,
author = {Qing{-}Zhong Li and
Jun{-}Ling Zhao and
Bo Jing and
Ran Li and
Wen{-}Zuo Li and
Jian{-}Bo Cheng},
title = {The structure, properties, and nature of HArF-HOX {(X} = F, Cl, Br)
complex: An \emph{ab initio} study and an unusual short hydrogen bond},
journal = {J. Comput. Chem.},
volume = {32},
number = {11},
pages = {2432--2440},
year = {2011},
url = {https://doi.org/10.1002/jcc.21826},
doi = {10.1002/JCC.21826},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiZJLLC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiangZGS11,
author = {Shide Liang and
Yaoqi Zhou and
Nick V. Grishin and
Daron M. Standley},
title = {Protein side chain modeling with orientation-dependent atomic force
fields derived by series expansions},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1680--1686},
year = {2011},
url = {https://doi.org/10.1002/jcc.21747},
doi = {10.1002/JCC.21747},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiangZGS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiaoLLC11,
author = {Bo Liao and
Benyou Liao and
Xinguo Lu and
Zhi Cao},
title = {A novel graphical representation of protein sequences and its application},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2539--2544},
year = {2011},
url = {https://doi.org/10.1002/jcc.21833},
doi = {10.1002/JCC.21833},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiaoLLC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiiLH11,
author = {Jenn{-}Huei Lii and
Fu{-}Xing Liao and
Ching{-}Han Hu},
title = {Accurate prediction of the enthalpies of formation for xanthophylls},
journal = {J. Comput. Chem.},
volume = {32},
number = {15},
pages = {3175--3187},
year = {2011},
url = {https://doi.org/10.1002/jcc.21899},
doi = {10.1002/JCC.21899},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiiLH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LinGL11,
author = {Zhixiong Lin and
Wilfred F. van Gunsteren and
Haiyan Liu},
title = {Conformational state-specific free energy differences by one-step
perturbation: Protein secondary structure preferences of the {GROMOS}
43A1 and 53A6 force fields},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2290--2297},
year = {2011},
url = {https://doi.org/10.1002/jcc.21818},
doi = {10.1002/JCC.21818},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LinGL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LinH11,
author = {Matthew S. Lin and
Teresa Head{-}Gordon},
title = {Reliable protein structure refinement using a physical energy function},
journal = {J. Comput. Chem.},
volume = {32},
number = {4},
pages = {709--717},
year = {2011},
url = {https://doi.org/10.1002/jcc.21664},
doi = {10.1002/JCC.21664},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LinH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LinJWLL11,
author = {Ren{-}Jie Lin and
Soonmin Jang and
Chen{-}Chang Wu and
Ya{-}Ling Liu and
Feng{-}Yin Li},
title = {Site specificity of {OH} {\(\alpha\)}-H abstraction reaction for a
{\(\beta\)}-hairpin peptide: An ab initio study},
journal = {J. Comput. Chem.},
volume = {32},
number = {16},
pages = {3409--3422},
year = {2011},
url = {https://doi.org/10.1002/jcc.21920},
doi = {10.1002/JCC.21920},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LinJWLL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LinP11,
author = {Bin Lin and
B. Montgomery Pettitt},
title = {Electrostatic solvation free energy of amino acid side chain analogs:
Implications for the validity of electrostatic linear response in
water},
journal = {J. Comput. Chem.},
volume = {32},
number = {5},
pages = {878--885},
year = {2011},
url = {https://doi.org/10.1002/jcc.21668},
doi = {10.1002/JCC.21668},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LinP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LinX11,
author = {Sen Lin and
Daiqian Xie},
title = {New \emph{ab initio} potential energy surfaces for both the ground
(X{\~}\({}^{\mbox{1}}\)A{\({'}\)}) and excited ({\~{A}}\({}^{\mbox{1}}\)A{\({''}\)})
electronic states of HSiCl and the absorption and emission spectra
of HSiCl/DSiCl},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1694--1702},
year = {2011},
url = {https://doi.org/10.1002/jcc.21751},
doi = {10.1002/JCC.21751},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LinX11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LingG11,
author = {Sanliang Ling and
Maciej Gutowski},
title = {{SSC:} {A} tool for constructing libraries for systematic screening
of conformers},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {2047--2054},
year = {2011},
url = {https://doi.org/10.1002/jcc.21774},
doi = {10.1002/JCC.21774},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LingG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LingamBTV11,
author = {Ch. Bheema Lingam and
K. Ramesh Babu and
Surya P. Tewari and
G. Vaitheeswaran},
title = {Structural, electronic, bonding, and elastic properties of NH\({}_{\mbox{3}}\)BH\({}_{\mbox{3}}\):
{A} density functional study},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1734--1742},
year = {2011},
url = {https://doi.org/10.1002/jcc.21757},
doi = {10.1002/JCC.21757},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LingamBTV11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuAT11,
author = {Pu Liu and
Dimitris K. Agrafiotis and
Douglas L. Theobald},
title = {Rapid communication reply to comment on: "Fast determination of the
optimal rotational matrix for macromolecular superpositions"},
journal = {J. Comput. Chem.},
volume = {32},
number = {1},
pages = {185--186},
year = {2011},
url = {https://doi.org/10.1002/jcc.21606},
doi = {10.1002/JCC.21606},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuAT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuS11,
author = {Yang Liu and
Huai Sun},
title = {Electronic ground states and vibrational frequency shifts of diatomic
ligands in heme adducts},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1279--1285},
year = {2011},
url = {https://doi.org/10.1002/jcc.21709},
doi = {10.1002/JCC.21709},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuSHDFE11,
author = {Wenlan Liu and
Volker Settels and
Philipp H. P. Harbach and
Andreas Dreuw and
Reinhold F. Fink and
Bernd Engels},
title = {Assessment of {TD-DFT-} and TD-HF-based approaches for the prediction
of exciton coupling parameters, potential energy curves, and electronic
characters of electronically excited aggregates},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1971--1981},
year = {2011},
url = {https://doi.org/10.1002/jcc.21781},
doi = {10.1002/JCC.21781},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuSHDFE11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuTP11,
author = {Zhiwei Liu and
Alexey Teslja and
Vojislava Pophristic},
title = {An \emph{ab initio} molecular orbital study of intramolecular hydrogen
bonding in ortho-substituted arylamides: Implications for the parameterization
of molecular mechanics force fields},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1846--1858},
year = {2011},
url = {https://doi.org/10.1002/jcc.21767},
doi = {10.1002/JCC.21767},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuTP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuYSS11,
author = {Yu{-}Fang Liu and
Da{-}Peng Yang and
De{-}Heng Shi and
Jin{-}Feng Sun},
title = {A {TD-DFT} study on the hydrogen bonding of three esculetin complexes
in electronically excited states: Strengthening and weakening},
journal = {J. Comput. Chem.},
volume = {32},
number = {16},
pages = {3475--3484},
year = {2011},
url = {https://doi.org/10.1002/jcc.21932},
doi = {10.1002/JCC.21932},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuYSS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuZWYZ11,
author = {Hongmei Liu and
Zhenzhen Zhao and
Nan Wang and
Cui Yu and
Jianwei Zhao},
title = {Can the transition from tunneling to hopping in molecular junctions
be predicted by theoretical calculation?},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1687--1693},
year = {2011},
url = {https://doi.org/10.1002/jcc.21749},
doi = {10.1002/JCC.21749},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuZWYZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LongTADS11,
author = {Stephen M. Long and
Tran Trung Tran and
Peter Adams and
Paul J. Darwen and
Mark L. Smythe},
title = {Conformational searching using a population-based incremental learning
algorithm},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1541--1549},
year = {2011},
url = {https://doi.org/10.1002/jcc.21732},
doi = {10.1002/JCC.21732},
timestamp = {Mon, 18 Jan 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LongTADS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LonsdaleHMM11,
author = {Richard Lonsdale and
Jeremy N. Harvey and
Frederick R. Manby and
Adrian J. Mulholland},
title = {Comment on "A stationary-wave model of enzyme catalysis" by Carlo
Canepa},
journal = {J. Comput. Chem.},
volume = {32},
number = {2},
pages = {368--369},
year = {2011},
url = {https://doi.org/10.1002/jcc.21618},
doi = {10.1002/JCC.21618},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LonsdaleHMM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Lu11,
author = {Shih{-}I Lu},
title = {Computational study of static first hyperpolarizability of donor-acceptor
substituted (\emph{E})-benzaldehyde phenylhydrazone},
journal = {J. Comput. Chem.},
volume = {32},
number = {4},
pages = {730--736},
year = {2011},
url = {https://doi.org/10.1002/jcc.21667},
doi = {10.1002/JCC.21667},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Lu11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LuJLZW11,
author = {Shao{-}Yong Lu and
Yong{-}Jun Jiang and
Jing Lv and
Jian{-}Wei Zou and
Tian{-}Xing Wu},
title = {Role of bridging water molecules in GSK3{\(\beta\)}-inhibitor complexes:
Insights from QM/MM, MD, and molecular docking studies},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1907--1918},
year = {2011},
url = {https://doi.org/10.1002/jcc.21775},
doi = {10.1002/JCC.21775},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LuJLZW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LuchowP11,
author = {Arne L{\"{u}}chow and
Ren{\'{e}} Petz},
title = {Single electron densities: {A} new tool to analyze molecular wavefunctions},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2619--2626},
year = {2011},
url = {https://doi.org/10.1002/jcc.21841},
doi = {10.1002/JCC.21841},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LuchowP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LuoJGSYWP11,
author = {Jie Luo and
Xiujuan Jia and
Yang Gao and
Guicai Song and
Yanbo Yu and
Rongshun Wang and
Xiumei Pan},
title = {Theoretical study on the kinetics of {OH} radical reactions with CH\({}_{\mbox{3}}\)OOH
and CH\({}_{\mbox{3}}\)CH\({}_{\mbox{2}}\)OOH},
journal = {J. Comput. Chem.},
volume = {32},
number = {6},
pages = {987--997},
year = {2011},
url = {https://doi.org/10.1002/jcc.21684},
doi = {10.1002/JCC.21684},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LuoJGSYWP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MaCS11,
author = {Zhinan Ma and
Wensheng Cai and
Xueguang Shao},
title = {Impact of different potentials on the structures and energies of clusters},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {3075--3080},
year = {2011},
url = {https://doi.org/10.1002/jcc.21891},
doi = {10.1002/JCC.21891},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MaCS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MachK11,
author = {Paul Mach and
Patrice Koehl},
title = {Geometric measures of large biomolecules: Surface, volume, and pockets},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {3023--3038},
year = {2011},
url = {https://doi.org/10.1002/jcc.21884},
doi = {10.1002/JCC.21884},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MachK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MahantaPSG11,
author = {Subrata Mahanta and
Bijan Kumar Paul and
Rupashree Balia Singh and
Nikhil Guchhait},
title = {Inequivalence of substitution pairs in hydroxynaphthaldehyde: {A}
theoretical measurement by intramolecular hydrogen bond strength,
aromaticity, and excited-state intramolecular proton transfer reaction},
journal = {J. Comput. Chem.},
volume = {32},
number = {1},
pages = {1--14},
year = {2011},
url = {https://doi.org/10.1002/jcc.21592},
doi = {10.1002/JCC.21592},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/MahantaPSG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MahapatraCC11,
author = {Uttam Sinha Mahapatra and
Sudip Chattopadhyay and
Rajat K. Chaudhuri},
title = {Second-order state-specific multireference M{\o}ller Plesset perturbation
theory: Application to energy surfaces of diimide, ethylene, butadiene,
and cyclobutadiene},
journal = {J. Comput. Chem.},
volume = {32},
number = {2},
pages = {325--337},
year = {2011},
url = {https://doi.org/10.1002/jcc.21624},
doi = {10.1002/JCC.21624},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/MahapatraCC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MamonovZZ11,
author = {Artem B. Mamonov and
Xin Zhang and
Daniel M. Zuckerman},
title = {Rapid sampling of all-atom peptides using a library-based polymer-growth
approach},
journal = {J. Comput. Chem.},
volume = {32},
number = {3},
pages = {396--405},
year = {2011},
url = {https://doi.org/10.1002/jcc.21626},
doi = {10.1002/JCC.21626},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MamonovZZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ManzinBA11,
author = {Alessandra Manzin and
Oriano Bottauscio and
Domenico Patrizio Ansalone},
title = {Application of the thin-shell formulation to the numerical modeling
of Stern layer in biomolecular electrostatics},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {3105--3113},
year = {2011},
url = {https://doi.org/10.1002/jcc.21896},
doi = {10.1002/JCC.21896},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ManzinBA11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MasellaBC11,
author = {Michel Masella and
Daniel Borgis and
Philippe Cuniasse},
title = {Combining a polarizable force-field and a coarse-grained polarizable
solvent model. {II.} Accounting for hydrophobic effects},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2664--2678},
year = {2011},
url = {https://doi.org/10.1002/jcc.21846},
doi = {10.1002/JCC.21846},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MasellaBC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MayenoRR11,
author = {Arthur N. Mayeno and
Jonathan L. Robinson and
Brad Reisfeld},
title = {Rapid estimation of activation enthalpies for cytochrome-P450-mediated
hydroxylations},
journal = {J. Comput. Chem.},
volume = {32},
number = {4},
pages = {639--657},
year = {2011},
url = {https://doi.org/10.1002/jcc.21649},
doi = {10.1002/JCC.21649},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MayenoRR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MeisnerRK11,
author = {Jan Meisner and
Judith B. Rommel and
Johannes K{\"{a}}stner},
title = {Kinetic isotope effects calculated with the instanton method},
journal = {J. Comput. Chem.},
volume = {32},
number = {16},
pages = {3456--3463},
year = {2011},
url = {https://doi.org/10.1002/jcc.21930},
doi = {10.1002/JCC.21930},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MeisnerRK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MengH11,
author = {Qingyong Meng and
Ming{-}Bao Huang},
title = {A {CAS} study on S-loss and O-loss dissociation mechanisms of the
SO\({}_{\mbox{2}}\)\({}^{\mbox{+}}\) ion in the \emph{C}, \emph{D},
and \emph{E} states},
journal = {J. Comput. Chem.},
volume = {32},
number = {1},
pages = {142--151},
year = {2011},
url = {https://doi.org/10.1002/jcc.21611},
doi = {10.1002/JCC.21611},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MengH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MiaoS11,
author = {Chuang Miao and
Ying Shi},
title = {Reconsideration on hydrogen bond strengthening or cleavage of photoexcited
coumarin 102 in aqueous solvent: {A} {DFT/TDDFT} study},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {3058--3061},
year = {2011},
url = {https://doi.org/10.1002/jcc.21888},
doi = {10.1002/JCC.21888},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MiaoS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MiaoWJYR11,
author = {Yuan Miao and
Xueye Wang and
Xin Jin and
Ling Yi and
Cuihuan Ren},
title = {Density functional theory study of a molecular allosteric switch for
2, 2'-bipyridyl-3, 3'-15-crown-5},
journal = {J. Comput. Chem.},
volume = {32},
number = {3},
pages = {406--415},
year = {2011},
url = {https://doi.org/10.1002/jcc.21627},
doi = {10.1002/JCC.21627},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MiaoWJYR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MiceraG11,
author = {Giovanni Micera and
Eugenio Garribba},
title = {Is the spin-orbit coupling important in the prediction of the \({}^{\mbox{51}}\)V
hyperfine coupling constants of V\({}^{\mbox{IV}}\)O\({}^{\mbox{2+}}\)
species? {ORCA} versus Gaussian performance and biological applications},
journal = {J. Comput. Chem.},
volume = {32},
number = {13},
pages = {2822--2835},
year = {2011},
url = {https://doi.org/10.1002/jcc.21862},
doi = {10.1002/JCC.21862},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MiceraG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Michaud-AgrawalDWB11,
author = {Naveen Michaud{-}Agrawal and
Elizabeth J. Denning and
Thomas B. Woolf and
Oliver Beckstein},
title = {MDAnalysis: {A} toolkit for the analysis of molecular dynamics simulations},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2319--2327},
year = {2011},
url = {https://doi.org/10.1002/jcc.21787},
doi = {10.1002/JCC.21787},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Michaud-AgrawalDWB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MitraP11,
author = {Pralay Mitra and
Debnath Pal},
title = {Using correlated parameters for improved ranking of protein-protein
docking decoys},
journal = {J. Comput. Chem.},
volume = {32},
number = {5},
pages = {787--796},
year = {2011},
url = {https://doi.org/10.1002/jcc.21657},
doi = {10.1002/JCC.21657},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MitraP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MoinHRR11,
author = {Syed Tarique Moin and
Thomas S. Hofer and
Bernhard R. Randolf and
Bernd M. Rode},
title = {Structure and dynamics of methanol in water: {A} quantum mechanical
charge field molecular dynamics study},
journal = {J. Comput. Chem.},
volume = {32},
number = {5},
pages = {886--892},
year = {2011},
url = {https://doi.org/10.1002/jcc.21670},
doi = {10.1002/JCC.21670},
timestamp = {Sun, 25 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MoinHRR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MokLCD11,
author = {Daniel K. W. Mok and
Edmond P. F. Lee and
Foo{-}Tim Chau and
John M. Dyke},
title = {Franck-Condon simulation of the photoelectron spectrum of AsCl\({}_{\mbox{2}}\)
and the photodetachment spectrum of AsCl},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1648--1660},
year = {2011},
url = {https://doi.org/10.1002/jcc.21743},
doi = {10.1002/JCC.21743},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MokLCD11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MollenhauerFRVP11,
author = {Doreen Mollenhauer and
Johannes Flob and
Hans{-}Ulrich Reissig and
Elena Voloshina and
Beate Paulus},
title = {Accurate quantum-chemical description of gold complexes with pyridine
and its derivatives},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1839--1845},
year = {2011},
url = {https://doi.org/10.1002/jcc.21765},
doi = {10.1002/JCC.21765},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MollenhauerFRVP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MukherjeePBJ11,
author = {Goutam Mukherjee and
Niladri Patra and
Poranjyoti Barua and
Bhyravabhotla Jayaram},
title = {A fast empirical {GAFF} compatible partial atomic charge assignment
scheme for modeling interactions of small molecules with biomolecular
targets},
journal = {J. Comput. Chem.},
volume = {32},
number = {5},
pages = {893--907},
year = {2011},
url = {https://doi.org/10.1002/jcc.21671},
doi = {10.1002/JCC.21671},
timestamp = {Tue, 29 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/MukherjeePBJ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NekouzadehR11,
author = {Ali Nekouzadeh and
Yoram Rudy},
title = {Three-residue loop closure in proteins: {A} new kinematic method reveals
a locus of connected loop conformations},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2515--2525},
year = {2011},
url = {https://doi.org/10.1002/jcc.21812},
doi = {10.1002/JCC.21812},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NekouzadehR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NgS11,
author = {Albert H. Ng and
Christopher D. Snow},
title = {Polarizable protein packing},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1334--1344},
year = {2011},
url = {https://doi.org/10.1002/jcc.21714},
doi = {10.1002/JCC.21714},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NgS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OhyamaHNK11,
author = {Tatsuya Ohyama and
Masato Hayakawa and
Shin Nishikawa and
Noriyuki Kurita},
title = {Specific interactions between lactose repressor protein and {DNA}
affected by ligand binding: \emph{Ab initio} molecular orbital calculations},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1661--1670},
year = {2011},
url = {https://doi.org/10.1002/jcc.21744},
doi = {10.1002/JCC.21744},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/OhyamaHNK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OkamotoYKAKN11,
author = {Takuya Okamoto and
Kenta Yamada and
Yoshiyuki Koyano and
Toshio Asada and
Nobuaki Koga and
Masataka Nagaoka},
title = {A minimal implementation of the {AMBER-GAUSSIAN} interface for \emph{ab
initio} {QM/MM-MD} simulation},
journal = {J. Comput. Chem.},
volume = {32},
number = {5},
pages = {932--942},
year = {2011},
url = {https://doi.org/10.1002/jcc.21678},
doi = {10.1002/JCC.21678},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OkamotoYKAKN11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OlsonCL11,
author = {Mark A. Olson and
Sidhartha Chaudhury and
Michael S. Lee},
title = {Comparison between self-guided langevin dynamics and molecular dynamics
simulations for structure refinement of protein loop conformations},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {3014--3022},
year = {2011},
url = {https://doi.org/10.1002/jcc.21883},
doi = {10.1002/JCC.21883},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OlsonCL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OmarRZ11,
author = {Nasr Y. M. Omar and
Noorsaadah Abdul Rahman and
Sharifuddin Mohd. Zain},
title = {Enantioselective organocatalytic diels-Alder reactions: {A} density
functional theory and kinetic isotope effects study},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1813--1823},
year = {2011},
url = {https://doi.org/10.1002/jcc.21763},
doi = {10.1002/JCC.21763},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/OmarRZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Otero-de-la-RozaL11,
author = {Alberto Otero{-}de{-}la{-}Roza and
V{\'{\i}}ctor Lua{\~{n}}a},
title = {A fast and accurate algorithm for {QTAIM} integration in solids},
journal = {J. Comput. Chem.},
volume = {32},
number = {2},
pages = {291--305},
year = {2011},
url = {https://doi.org/10.1002/jcc.21620},
doi = {10.1002/JCC.21620},
timestamp = {Fri, 25 Nov 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Otero-de-la-RozaL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OzawaOK11,
author = {Tomonaga Ozawa and
Kosuke Okazaki and
Kazuo Kitaura},
title = {Importance of CH/{\(\pi\)} hydrogen bonds in recognition of the core
motif in proline-recognition domains: An \emph{Ab initio} fragment
molecular orbital study},
journal = {J. Comput. Chem.},
volume = {32},
number = {13},
pages = {2774--2782},
year = {2011},
url = {https://doi.org/10.1002/jcc.21857},
doi = {10.1002/JCC.21857},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OzawaOK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PankratyevTK11,
author = {Evgeniy Yu. Pankratyev and
Artur R. Tulyabaev and
Leonard M. Khalilov},
title = {How reliable are {GIAO} calculations of \({}^{\mbox{1}}\)H and \({}^{\mbox{13}}\)C
{NMR} chemical shifts? {A} statistical analysis and empirical corrections
at {DFT} (PBE/3z) level},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1993--1997},
year = {2011},
url = {https://doi.org/10.1002/jcc.21786},
doi = {10.1002/JCC.21786},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PankratyevTK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PatraC11,
author = {Jagdish Chandra Patra and
Boon H. Chua},
title = {Artificial neural network-based drug design for diabetes mellitus
using flavonoids},
journal = {J. Comput. Chem.},
volume = {32},
number = {4},
pages = {555--567},
year = {2011},
url = {https://doi.org/10.1002/jcc.21641},
doi = {10.1002/JCC.21641},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PatraC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PelloniCLL11,
author = {Stefano Pelloni and
Rapha{\"{e}}l Carion and
Vincent Li{\'{e}}geois and
Paolo Lazzeretti},
title = {The ring current model of the pentaprismane molecule},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1599--1611},
year = {2011},
url = {https://doi.org/10.1002/jcc.21739},
doi = {10.1002/JCC.21739},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PelloniCLL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PerillaBDW11,
author = {Juan R. Perilla and
Oliver Beckstein and
Elizabeth J. Denning and
Thomas B. Woolf},
title = {Computing ensembles of transitions from stable states: Dynamic importance
sampling},
journal = {J. Comput. Chem.},
volume = {32},
number = {2},
pages = {196--209},
year = {2011},
url = {https://doi.org/10.1002/jcc.21564},
doi = {10.1002/JCC.21564},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PerillaBDW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Petrella11,
author = {Robert J. Petrella},
title = {A versatile method for systematic conformational searches: Application
to CheY},
journal = {J. Comput. Chem.},
volume = {32},
number = {11},
pages = {2369--2385},
year = {2011},
url = {https://doi.org/10.1002/jcc.21817},
doi = {10.1002/JCC.21817},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Petrella11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PhillipsSC11,
author = {Kathy L. Phillips and
Stanley I. Sandler and
Pei C. Chiu},
title = {A method to calculate the one-electron reduction potentials for nitroaromatic
compounds based on gas-phase quantum mechanics},
journal = {J. Comput. Chem.},
volume = {32},
number = {2},
pages = {226--239},
year = {2011},
url = {https://doi.org/10.1002/jcc.21608},
doi = {10.1002/JCC.21608},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PhillipsSC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PierreOMDUD11,
author = {Marco De La Pierre and
Roberto Orlando and
Lorenzo Maschio and
Klaus Doll and
Piero Ugliengo and
Roberto Dovesi},
title = {Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and
{WC1LYP)} in the simulation of vibrational and dielectric properties
of crystalline compounds. The case of forsterite Mg\({}_{\mbox{2}}\)SiO\({}_{\mbox{4}}\)},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1775--1784},
year = {2011},
url = {https://doi.org/10.1002/jcc.21750},
doi = {10.1002/JCC.21750},
timestamp = {Tue, 07 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/PierreOMDUD11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PietropaoloBBP11,
author = {Adriana Pietropaolo and
Davide Branduardi and
Massimiliano Bonomi and
Michele Parrinello},
title = {A chirality-based metrics for free-energy calculations in biomolecular
systems},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2627--2637},
year = {2011},
url = {https://doi.org/10.1002/jcc.21842},
doi = {10.1002/JCC.21842},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PietropaoloBBP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PissurlenkarKIC11,
author = {Raghuvir R. S. Pissurlenkar and
Vijay M. Khedkar and
Radhakrishnan P. Iyer and
Evans C. Coutinho},
title = {\emph{Ensemble} {QSAR:} {A} {QSAR} method based on conformational
ensembles and metric descriptors},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2204--2218},
year = {2011},
url = {https://doi.org/10.1002/jcc.21804},
doi = {10.1002/JCC.21804},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PissurlenkarKIC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Plazinski11,
author = {Wojciech Plazinski},
title = {Molecular basis of calcium binding by polyguluronate chains. Revising
the egg-box model},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {2988--2995},
year = {2011},
url = {https://doi.org/10.1002/jcc.21880},
doi = {10.1002/JCC.21880},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Plazinski11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PlewczynskiLAG11,
author = {Dariusz Plewczynski and
Michal Lazniewski and
Rafal Augustyniak and
Krzysztof Ginalski},
title = {Can we trust docking results? Evaluation of seven commonly used programs
on PDBbind database},
journal = {J. Comput. Chem.},
volume = {32},
number = {4},
pages = {742--755},
year = {2011},
url = {https://doi.org/10.1002/jcc.21643},
doi = {10.1002/JCC.21643},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PlewczynskiLAG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PlewczynskiLGRG11,
author = {Dariusz Plewczynski and
Michal Lazniewski and
Marcin von Grotthuss and
Leszek Rychlewski and
Krzysztof Ginalski},
title = {VoteDock: Consensus docking method for prediction of protein-ligand
interactions},
journal = {J. Comput. Chem.},
volume = {32},
number = {4},
pages = {568--581},
year = {2011},
url = {https://doi.org/10.1002/jcc.21642},
doi = {10.1002/JCC.21642},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PlewczynskiLGRG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PlumleyD11,
author = {Joshua A. Plumley and
J. J. Dannenberg},
title = {A comparison of the behavior of functional/basis set combinations
for hydrogen-bonding in the water dimer with emphasis on basis set
superposition error},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1519--1527},
year = {2011},
url = {https://doi.org/10.1002/jcc.21729},
doi = {10.1002/JCC.21729},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PlumleyD11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Ponec11,
author = {Robert Ponec},
title = {Bond indices in solids: Extended analytical model},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {3114--3121},
year = {2011},
url = {https://doi.org/10.1002/jcc.21898},
doi = {10.1002/JCC.21898},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Ponec11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/QiLQ11,
author = {Zhao{-}Hui Qi and
Ling Li and
Xiao{-}Qin Qi},
title = {Using Huffman coding method to visualize and analyze {DNA} sequences},
journal = {J. Comput. Chem.},
volume = {32},
number = {15},
pages = {3233--3240},
year = {2011},
url = {https://doi.org/10.1002/jcc.21906},
doi = {10.1002/JCC.21906},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/QiLQ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/QuZM11,
author = {Zheng{-}Wang Qu and
Hui Zhu and
Volkhard May},
title = {Vibrational spectral signatures of peptide secondary structures: \emph{N}-methylation
and side chain hydrogen bond in cyclosporin {A}},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1500--1518},
year = {2011},
url = {https://doi.org/10.1002/jcc.21728},
doi = {10.1002/JCC.21728},
timestamp = {Thu, 28 Jan 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/QuZM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/QuappB11,
author = {Wolfgang Quapp and
Josep Maria Bofill},
title = {Reply to the comment by Sheppard and Henkelman on the nudged elastic
band method},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1772--1773},
year = {2011},
url = {https://doi.org/10.1002/jcc.21746},
doi = {10.1002/JCC.21746},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/QuappB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RajamaniLG11,
author = {Ramkumar Rajamani and
Yen{-}Lin Lin and
Jiali Gao},
title = {The opsin shift and mechanism of spectral tuning in rhodopsin},
journal = {J. Comput. Chem.},
volume = {32},
number = {5},
pages = {854--865},
year = {2011},
url = {https://doi.org/10.1002/jcc.21663},
doi = {10.1002/JCC.21663},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RajamaniLG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Ramirez-AnguitaGL11,
author = {Juan Manuel Ram{\'{\i}}rez{-}Anguita and
{\`{A}}ngels Gonz{\'{a}}lez{-}Lafont and
Jos{\'{e}} M. Lluch},
title = {Variational transition-state theory study of the rate constant of
the DMS{\(\cdot\)}OH scavenging reaction by O\({}_{\mbox{2}}\)},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2104--2118},
year = {2011},
url = {https://doi.org/10.1002/jcc.21793},
doi = {10.1002/JCC.21793},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Ramirez-AnguitaGL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Rao11,
author = {Francesco Rao},
title = {Protein inherent structures by different minimization strategies},
journal = {J. Comput. Chem.},
volume = {32},
number = {6},
pages = {1113--1116},
year = {2011},
url = {https://doi.org/10.1002/jcc.21691},
doi = {10.1002/JCC.21691},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Rao11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RashidL11,
author = {Zahid Rashid and
Joop H. van Lenthe},
title = {Generation of Kekul{\'{e}} valence structures and the corresponding
valence bond wave function},
journal = {J. Comput. Chem.},
volume = {32},
number = {4},
pages = {696--708},
year = {2011},
url = {https://doi.org/10.1002/jcc.21655},
doi = {10.1002/JCC.21655},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RashidL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RathoreARKR11,
author = {R. S. Rathore and
P. Aparoy and
P. Reddanna and
Anand K. Kondapi and
M. Rami Reddy},
title = {Minimum {MD} simulation length required to achieve reliable results
in free energy perturbation calculations: Case study of relative binding
free energies of fructose-1, 6-bisphosphatase inhibitors},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2097--2103},
year = {2011},
url = {https://doi.org/10.1002/jcc.21791},
doi = {10.1002/JCC.21791},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RathoreARKR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RavelliDFAB11,
author = {Davide Ravelli and
Daniele Dondi and
Maurizio Fagnoni and
Angelo Albini and
Alessandro Bagno},
title = {Predicting the {UV} spectrum of polyoxometalates by {TD-DFT}},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {2983--2987},
year = {2011},
url = {https://doi.org/10.1002/jcc.21879},
doi = {10.1002/JCC.21879},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RavelliDFAB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RaymondHJ11,
author = {John W. Raymond and
Daniel D. Holsworth and
Mehran Jalaie},
title = {The flexible alignment of molecular structures using simulated annealing
with weighted Lagrangian multipliers},
journal = {J. Comput. Chem.},
volume = {32},
number = {2},
pages = {210--217},
year = {2011},
url = {https://doi.org/10.1002/jcc.21586},
doi = {10.1002/JCC.21586},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RaymondHJ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ReIJTS11,
author = {Suyong Re and
Takashi Imai and
Jaewoon Jung and
Seiichiro Ten{-}no and
Yuji Sugita},
title = {Geometrically associative yet electronically dissociative character
in the transition state of enzymatic reversible phosphorylation},
journal = {J. Comput. Chem.},
volume = {32},
number = {2},
pages = {260--270},
year = {2011},
url = {https://doi.org/10.1002/jcc.21615},
doi = {10.1002/JCC.21615},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ReIJTS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ReisLAPKLZ11,
author = {Heribert Reis and
Oleksandr Loboda and
Aggelos Avramopoulos and
Manthos G. Papadopoulos and
Bernard Kirtman and
Josep M. Luis and
Robert Zalesny},
title = {Electronic and vibrational linear and nonlinear polarizabilities of
Li@C\({}_{\mbox{60}}\) and [Li@C\({}_{\mbox{60}}\)]\({}^{\mbox{+}}\)},
journal = {J. Comput. Chem.},
volume = {32},
number = {5},
pages = {908--914},
year = {2011},
url = {https://doi.org/10.1002/jcc.21674},
doi = {10.1002/JCC.21674},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ReisLAPKLZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RobinsonBOH11,
author = {David Robinson and
Nicholas A. Besley and
Paul O'shea and
Jonathan D. Hirst},
title = {Water order profiles on phospholipid/cholesterol membrane bilayer
surfaces},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2613--2618},
year = {2011},
url = {https://doi.org/10.1002/jcc.21840},
doi = {10.1002/JCC.21840},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RobinsonBOH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Rodriguez-RoperoF11,
author = {Francisco Rodr{\'{\i}}guez{-}Ropero and
Marco Fioroni},
title = {Effect of Na\({}^{\mbox{+}}\), Mg\({}^{\mbox{2+}}\), and Zn\({}^{\mbox{2+}}\)
chlorides on the structural and thermodynamic properties of water/\emph{n}-heptane
interfaces},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1876--1886},
year = {2011},
url = {https://doi.org/10.1002/jcc.21770},
doi = {10.1002/JCC.21770},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Rodriguez-RoperoF11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RoumenHPHCPGBELSOH11,
author = {Luc Roumen and
Bram Van Hoof and
Koen Pieterse and
Peter A. J. Hilbers and
Erica M. G. Custers and
Ralf Plate and
Marcel de Gooyer and
Ilona P. E. Beugels and
Judith M. A. Emmen and
Dirk Leysen and
Jos F. M. Smits and
Harry C. J. Ottenheijm and
J. J. Rob Hermans},
title = {Application of a ligand-based theoretical approach to derive conversion
paths and ligand conformations in CYP11B2-mediated aldosterone formation},
journal = {J. Comput. Chem.},
volume = {32},
number = {11},
pages = {2441--2448},
year = {2011},
url = {https://doi.org/10.1002/jcc.21827},
doi = {10.1002/JCC.21827},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RoumenHPHCPGBELSOH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RoyKG11,
author = {Partha Pratim Roy and
Simona Kovarich and
Paola Gramatica},
title = {{QSAR} model reproducibility and applicability: {A} case study of
rate constants of hydroxyl radical reaction models applied to polybrominated
diphenyl ethers and (benzo-)triazoles},
journal = {J. Comput. Chem.},
volume = {32},
number = {11},
pages = {2386--2396},
year = {2011},
url = {https://doi.org/10.1002/jcc.21820},
doi = {10.1002/JCC.21820},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/RoyKG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RubenssonR11,
author = {Emanuel H. Rubensson and
Elias Rudberg},
title = {Bringing about matrix sparsity in linear-scaling electronic structure
calculations},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1411--1423},
year = {2011},
url = {https://doi.org/10.1002/jcc.21723},
doi = {10.1002/JCC.21723},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RubenssonR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Ruiz11,
author = {Eliseo Ruiz},
title = {Exchange coupling constants using density functional theory: Long-range
corrected functionals},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1998--2004},
year = {2011},
url = {https://doi.org/10.1002/jcc.21788},
doi = {10.1002/JCC.21788},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Ruiz11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RuizMGB11,
author = {Juan M. Ruiz and
R. Joshua Mulder and
C{\'{e}}lia Fonseca Guerra and
Friedrich Matthias Bickelhaupt},
title = {Steric effects on alkyl cation affinities of maingroup-element hydrides},
journal = {J. Comput. Chem.},
volume = {32},
number = {4},
pages = {681--688},
year = {2011},
url = {https://doi.org/10.1002/jcc.21673},
doi = {10.1002/JCC.21673},
timestamp = {Tue, 07 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/RuizMGB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SakaeHMO11,
author = {Yoshitake Sakae and
Tomoyuki Hiroyasu and
Mitsunori Miki and
Yuko Okamoto},
title = {Protein structure predictions by parallel simulated annealing molecular
dynamics using genetic crossover},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1353--1360},
year = {2011},
url = {https://doi.org/10.1002/jcc.21716},
doi = {10.1002/JCC.21716},
timestamp = {Sat, 05 Sep 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SakaeHMO11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SapayT11,
author = {Nicolas Sapay and
D. Peter Tieleman},
title = {Combination of the {CHARMM27} force field with united-atom lipid force
fields},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1400--1410},
year = {2011},
url = {https://doi.org/10.1002/jcc.21726},
doi = {10.1002/JCC.21726},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SapayT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SeeberFRMFRCF11,
author = {Michele Seeber and
Angelo Felline and
Francesco Raimondi and
Stefanie Muff and
Ran Friedman and
Francesco Rao and
Amedeo Caflisch and
Francesca Fanelli},
title = {Wordom: {A} user-friendly program for the analysis of molecular structures,
trajectories, and free energy surfaces},
journal = {J. Comput. Chem.},
volume = {32},
number = {6},
pages = {1183--1194},
year = {2011},
url = {https://doi.org/10.1002/jcc.21688},
doi = {10.1002/JCC.21688},
timestamp = {Thu, 11 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SeeberFRMFRCF11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SeetinM11,
author = {Matthew G. Seetin and
David H. Mathews},
title = {Automated {RNA} tertiary structure prediction from secondary structure
and low-resolution restraints},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2232--2244},
year = {2011},
url = {https://doi.org/10.1002/jcc.21806},
doi = {10.1002/JCC.21806},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SeetinM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SelvamCW11,
author = {Lalitha Selvam and
Fang{-}Fang Chen and
Feng Wang},
title = {Methylation of zebularine investigated using density functional theory
calculations},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2077--2083},
year = {2011},
url = {https://doi.org/10.1002/jcc.21785},
doi = {10.1002/JCC.21785},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SelvamCW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SergiievskyiHF11,
author = {Volodymyr P. Sergiievskyi and
Wolfgang Hackbusch and
Maxim V. Fedorov},
title = {Multigrid solver for the reference interaction site model of molecular
liquids theory},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1982--1992},
year = {2011},
url = {https://doi.org/10.1002/jcc.21783},
doi = {10.1002/JCC.21783},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SergiievskyiHF11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShaoJD11,
author = {Chang{-}Bin Shao and
Lin Jin and
Yi{-}Hong Ding},
title = {A theoretical survey on the structures, energetics, and isomerization
pathways of the B\({}_{\mbox{5}}\)O radical},
journal = {J. Comput. Chem.},
volume = {32},
number = {5},
pages = {771--777},
year = {2011},
url = {https://doi.org/10.1002/jcc.21652},
doi = {10.1002/JCC.21652},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShaoJD11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SharabiYDS11,
author = {Oz Sharabi and
Chen Yanover and
Ayelet Dekel and
Julia M. Shifman},
title = {Optimizing energy functions for protein-protein interface design},
journal = {J. Comput. Chem.},
volume = {32},
number = {1},
pages = {23--32},
year = {2011},
url = {https://doi.org/10.1002/jcc.21594},
doi = {10.1002/JCC.21594},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SharabiYDS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShengMGB11,
author = {Xiao Wei Sheng and
Lukasz Mentel and
Oleg V. Gritsenko and
Evert Jan Baerends},
title = {Counterpoise correction is not useful for short and Van der Waals
distances but may be useful at long range},
journal = {J. Comput. Chem.},
volume = {32},
number = {13},
pages = {2896--2901},
year = {2011},
url = {https://doi.org/10.1002/jcc.21872},
doi = {10.1002/JCC.21872},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShengMGB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SheppardH11,
author = {Daniel Sheppard and
Graeme Henkelman},
title = {Paths to which the nudged elastic band converges},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1769--1771},
year = {2011},
url = {https://doi.org/10.1002/jcc.21748},
doi = {10.1002/JCC.21748},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SheppardH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShiWPR11,
author = {Yue Shi and
Chuanjie Wu and
Jay W. Ponder and
Pengyu Y. Ren},
title = {Multipole electrostatics in hydration free energy calculations},
journal = {J. Comput. Chem.},
volume = {32},
number = {5},
pages = {967--977},
year = {2011},
url = {https://doi.org/10.1002/jcc.21681},
doi = {10.1002/JCC.21681},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShiWPR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShinHLKSL11,
author = {Woong{-}Hee Shin and
Lim Heo and
Juyong Lee and
Junsu Ko and
Chaok Seok and
Jooyoung Lee},
title = {LigDockCSA: Protein-ligand docking using conformational space annealing},
journal = {J. Comput. Chem.},
volume = {32},
number = {15},
pages = {3226--3232},
year = {2011},
url = {https://doi.org/10.1002/jcc.21905},
doi = {10.1002/JCC.21905},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShinHLKSL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShyuY11,
author = {Conrad Shyu and
F. Marty Ytreberg},
title = {Accurate estimation of solvation free energy using polynomial fitting
techniques},
journal = {J. Comput. Chem.},
volume = {32},
number = {1},
pages = {134--141},
year = {2011},
url = {https://doi.org/10.1002/jcc.21609},
doi = {10.1002/JCC.21609},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShyuY11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SilvaB11,
author = {Alexander M. Silva and
Itamar Borges Jr.},
title = {How to find an optimum cluster size through topological site properties:
MoS\emph{\({}_{\mbox{x}}\)}model clusters},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2186--2194},
year = {2011},
url = {https://doi.org/10.1002/jcc.21802},
doi = {10.1002/JCC.21802},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SilvaB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SilvaK11,
author = {Piotr De Silva and
Jacek Korchowiec},
title = {Energy partitioning scheme based on self-consistent method for subsystems:
Populational space approach},
journal = {J. Comput. Chem.},
volume = {32},
number = {6},
pages = {1054--1064},
year = {2011},
url = {https://doi.org/10.1002/jcc.21685},
doi = {10.1002/JCC.21685},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SilvaK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SilvaR11,
author = {J{\'{u}}lio C. S. da Silva and
Willian R. Rocha},
title = {{C--H} bond activation of methane in aqueous solution: {A} hybrid
quantum mechanical/effective fragment potential study},
journal = {J. Comput. Chem.},
volume = {32},
number = {16},
pages = {3383--3392},
year = {2011},
url = {https://doi.org/10.1002/jcc.21917},
doi = {10.1002/JCC.21917},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SilvaR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SilvaS11,
author = {Lu{\'{\i}}s Pinto Da Silva and
Joaquim C. G. Esteves da Silva},
title = {Theoretical modulation of the color of light emitted by firefly oxyluciferin},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2654--2663},
year = {2011},
url = {https://doi.org/10.1002/jcc.21845},
doi = {10.1002/JCC.21845},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SilvaS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SimpsonBCCG11,
author = {Darren J. Simpson and
Thomas Bredow and
Anand P. Chandra and
Giuseppe P. Cavallaro and
Andrea R. Gerson},
title = {The effect of iron and copper impurities on the wettability of sphalerite
{(110)} surface},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {2022--2030},
year = {2011},
url = {https://doi.org/10.1002/jcc.21799},
doi = {10.1002/JCC.21799},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SimpsonBCCG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SmiatekH11,
author = {Jens Smiatek and
Andreas Heuer},
title = {Calculation of free energy landscapes: {A} histogram reweighted metadynamics
approach},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2084--2096},
year = {2011},
url = {https://doi.org/10.1002/jcc.21790},
doi = {10.1002/JCC.21790},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SmiatekH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SongPH11,
author = {Jong{-}Won Song and
Daoling Peng and
Kimihiko Hirao},
title = {A semiempirical long-range corrected exchange correlation functional
including a short-range Gaussian attenuation (LCgau-B97)},
journal = {J. Comput. Chem.},
volume = {32},
number = {15},
pages = {3269--3275},
year = {2011},
url = {https://doi.org/10.1002/jcc.21912},
doi = {10.1002/JCC.21912},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SongPH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SteinbrecherJC11,
author = {Thomas Steinbrecher and
InSuk Joung and
David A. Case},
title = {Soft-core potentials in thermodynamic integration: Comparing one-
and two-step transformations},
journal = {J. Comput. Chem.},
volume = {32},
number = {15},
pages = {3253--3263},
year = {2011},
url = {https://doi.org/10.1002/jcc.21909},
doi = {10.1002/JCC.21909},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SteinbrecherJC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SteinerODZG11,
author = {Denise Steiner and
Chris Oostenbrink and
Fran{\c{c}}ois Diederich and
Martina Z{\"{u}}rcher and
Wilfred F. van Gunsteren},
title = {Calculation of binding free energies of inhibitors to plasmepsin {II}},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1801--1812},
year = {2011},
url = {https://doi.org/10.1002/jcc.21761},
doi = {10.1002/JCC.21761},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SteinerODZG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SumimotoKYHF11,
author = {Michinori Sumimoto and
Yukio Kawashima and
Daisuke Yokogawa and
Kenji Hori and
Hitoshi Fujimoto},
title = {Theoretical study on the molecular structures of X-, {\(\alpha\)}-,
and {\(\beta\)}-types of lithium phthalocyanine dimer},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {3062--3067},
year = {2011},
url = {https://doi.org/10.1002/jcc.21889},
doi = {10.1002/JCC.21889},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SumimotoKYHF11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SunKTT11,
author = {Keju Sun and
Masanori Kohyama and
Shingo Tanaka and
Seiji Takeda},
title = {A theoretical study of {CO} adsorption on gold by H{\"{u}}ckel
theory and density functional theory calculations},
journal = {J. Comput. Chem.},
volume = {32},
number = {15},
pages = {3276--3282},
year = {2011},
url = {https://doi.org/10.1002/jcc.21913},
doi = {10.1002/JCC.21913},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SunKTT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SundaV11,
author = {Anurag Prakash Sunda and
Arun Venkatnathan},
title = {Molecular dynamics simulations of triflic acid and triflate ion/water
mixtures: {A} proton conducting electrolytic component in fuel cells},
journal = {J. Comput. Chem.},
volume = {32},
number = {15},
pages = {3319--3328},
year = {2011},
url = {https://doi.org/10.1002/jcc.21929},
doi = {10.1002/JCC.21929},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SundaV11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SviatenkoIGHL11,
author = {Liudmyla K. Sviatenko and
Olexandr Isayev and
Leonid Gorb and
Frances Hill and
Jerzy Leszczynski},
title = {Toward robust computational electrochemical predicting the environmental
fate of organic pollutants},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2195--2203},
year = {2011},
url = {https://doi.org/10.1002/jcc.21803},
doi = {10.1002/JCC.21803},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SviatenkoIGHL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SwartSB11,
author = {Marcel Swart and
Miquel Sol{\`{a}} and
Friedrich Matthias Bickelhaupt},
title = {Inter- and intramolecular dispersion interactions},
journal = {J. Comput. Chem.},
volume = {32},
number = {6},
pages = {1117--1127},
year = {2011},
url = {https://doi.org/10.1002/jcc.21693},
doi = {10.1002/JCC.21693},
timestamp = {Tue, 07 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SwartSB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SwetnamA11,
author = {Adam D. Swetnam and
Michael P. Allen},
title = {Improving the Wang-Landau algorithm for polymers and proteins},
journal = {J. Comput. Chem.},
volume = {32},
number = {5},
pages = {816--821},
year = {2011},
url = {https://doi.org/10.1002/jcc.21660},
doi = {10.1002/JCC.21660},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SwetnamA11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SzalayR11,
author = {Zs{\'{o}}fia Szalay and
J{\'{a}}nos Rohonczy},
title = {Fast calculation of {DNMR} spectra on CUDA-enabled graphics card},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1262--1270},
year = {2011},
url = {https://doi.org/10.1002/jcc.21706},
doi = {10.1002/JCC.21706},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SzalayR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SzarekK11,
author = {Pawel Szarek and
Ludwik Komorowski},
title = {Modeling the electron density kernels},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1721--1724},
year = {2011},
url = {https://doi.org/10.1002/jcc.21754},
doi = {10.1002/JCC.21754},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SzarekK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Takeuchi11,
author = {Hiroshi Takeuchi},
title = {A theoretical investigation on optimal structures of ethane clusters
(C\({}_{\mbox{2}}\)H\({}_{\mbox{6}}\))\({}_{\mbox{\emph{n}}}\) with
\emph{n} {\(\leq\)} 25 and their building-up principle},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1345--1352},
year = {2011},
url = {https://doi.org/10.1002/jcc.21715},
doi = {10.1002/JCC.21715},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Takeuchi11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TangFQSWSCW11,
author = {Shu{-}Wei Tang and
Jing{-}Dong Feng and
Yong{-}Qing Qiu and
Hao Sun and
Feng{-}Di Wang and
Zhongmin Su and
Ying{-}Fei Chang and
Rongshun Wang},
title = {Thermochemical stabilities, electronic structures, and optical properties
of C\({}_{\mbox{56}}\)X\({}_{\mbox{10}}\) {(X} = H, F, and Cl) fullerene
compounds},
journal = {J. Comput. Chem.},
volume = {32},
number = {4},
pages = {658--667},
year = {2011},
url = {https://doi.org/10.1002/jcc.21650},
doi = {10.1002/JCC.21650},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TangFQSWSCW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TerakawaKT11,
author = {Tsuyoshi Terakawa and
Tomoshi Kameda and
Shoji Takada},
title = {On easy implementation of a variant of the replica exchange with solute
tempering in {GROMACS}},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1228--1234},
year = {2011},
url = {https://doi.org/10.1002/jcc.21703},
doi = {10.1002/JCC.21703},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TerakawaKT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TokmachevD11,
author = {Andrei M. Tokmachev and
Richard Dronskowski},
title = {Hydrogen-bond networks in finite ice nanotubes},
journal = {J. Comput. Chem.},
volume = {32},
number = {1},
pages = {99--105},
year = {2011},
url = {https://doi.org/10.1002/jcc.21603},
doi = {10.1002/JCC.21603},
timestamp = {Mon, 01 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TokmachevD11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ToropovaTBGLL11,
author = {Alla P. Toropova and
Andrey A. Toropov and
Emilio Benfenati and
Giuseppina C. Gini and
Danuta Leszczynska and
Jerzy Leszczynski},
title = {{CORAL:} Quantitative structure-activity relationship models for estimating
toxicity of organic compounds in rats},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2727--2733},
year = {2011},
url = {https://doi.org/10.1002/jcc.21848},
doi = {10.1002/JCC.21848},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ToropovaTBGLL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TsipisS11,
author = {Athanassios C. Tsipis and
Alexandros V. Stalikas},
title = {Structural, electronic, and magnetoresponsive properties of triangular
lanthanide clusters and their free-standing nitrides},
journal = {J. Comput. Chem.},
volume = {32},
number = {4},
pages = {620--638},
year = {2011},
url = {https://doi.org/10.1002/jcc.21648},
doi = {10.1002/JCC.21648},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TsipisS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TuerKCTB11,
author = {Adam Tuer and
Serguei Krouglov and
Richard Cisek and
Danielle Tokarz and
Virginijus Barzda},
title = {Three-dimensional visualization of the first hyperpolarizability tensor},
journal = {J. Comput. Chem.},
volume = {32},
number = {6},
pages = {1128--1134},
year = {2011},
url = {https://doi.org/10.1002/jcc.21694},
doi = {10.1002/JCC.21694},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TuerKCTB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TunegaZ11,
author = {Daniel Tunega and
Ali Zaoui},
title = {Understanding of bonding and mechanical characteristics of cementitious
mineral tobermorite from first principles},
journal = {J. Comput. Chem.},
volume = {32},
number = {2},
pages = {306--314},
year = {2011},
url = {https://doi.org/10.1002/jcc.21622},
doi = {10.1002/JCC.21622},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/TunegaZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/UdagawaS11,
author = {Taro Udagawa and
Shogo Sakai},
title = {\emph{Ab initio} molecular dynamics of protonated water clusters by
integrated multicenter molecular-orbital method},
journal = {J. Comput. Chem.},
volume = {32},
number = {13},
pages = {2902--2908},
year = {2011},
url = {https://doi.org/10.1002/jcc.21875},
doi = {10.1002/JCC.21875},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/UdagawaS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/UejimaTM11,
author = {Yutaka Uejima and
Tomoharu Terashima and
Ryo Maezono},
title = {Acceleration of a {QM/MM-QMC} simulation using {GPU}},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2264--2272},
year = {2011},
url = {https://doi.org/10.1002/jcc.21809},
doi = {10.1002/JCC.21809},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/UejimaTM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/UheKS11,
author = {Andreas Uhe and
Sebastian Kozuch and
Sason Shaik},
title = {Automatic analysis of computed catalytic cycles},
journal = {J. Comput. Chem.},
volume = {32},
number = {5},
pages = {978--985},
year = {2011},
url = {https://doi.org/10.1002/jcc.21669},
doi = {10.1002/JCC.21669},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/UheKS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/UnniHHTKLNB11,
author = {Samir Unni and
Yong Huang and
Robert M. Hanson and
Malcolm Tobias and
Sriram Krishnan and
Wilfred W. Li and
Jens Erik Nielsen and
Nathan A. Baker},
title = {Web servers and services for electrostatics calculations with {APBS}
and {PDB2PQR}},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1488--1491},
year = {2011},
url = {https://doi.org/10.1002/jcc.21720},
doi = {10.1002/JCC.21720},
timestamp = {Thu, 19 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/UnniHHTKLNB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VanfleterenGNBWA11,
author = {Diederik Vanfleteren and
Dieter Ghillemijn and
Dimitri Van Neck and
Patrick Bultinck and
Michel Waroquier and
Paul W. Ayers},
title = {Fast density matrix-based partitioning of the energy over the atoms
in a molecule consistent with the hirshfeld-I partitioning of the
electron density},
journal = {J. Comput. Chem.},
volume = {32},
number = {16},
pages = {3485--3496},
year = {2011},
url = {https://doi.org/10.1002/jcc.21933},
doi = {10.1002/JCC.21933},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VanfleterenGNBWA11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Vikas11,
author = {Vikas},
title = {He\({}_{\mbox{2}}\)\({}^{\mbox{++}}\) molecular ion in a strong time-dependent
magnetic field: {A} current-density functional study},
journal = {J. Comput. Chem.},
volume = {32},
number = {11},
pages = {2404--2413},
year = {2011},
url = {https://doi.org/10.1002/jcc.21822},
doi = {10.1002/JCC.21822},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Vikas11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VillalbaBDAGSGLV11,
author = {J. M. Villalba and
A. J. Barbero and
R. Diaz{-}Sierra and
Enrique Arribas and
M. J. Garcia{-}Meseguer and
Francisco Garc{\'{\i}}a{-}Sevilla and
Manuela Garc{\'{\i}}a{-}Moreno and
J. A. Vidal De Labra and
Ram{\'{o}}n Var{\'{o}}n},
title = {Computerized evaluation of mean residence times in multicompartmental
linear system and pharmacokinetics},
journal = {J. Comput. Chem.},
volume = {32},
number = {5},
pages = {915--931},
year = {2011},
url = {https://doi.org/10.1002/jcc.21677},
doi = {10.1002/JCC.21677},
timestamp = {Wed, 27 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VillalbaBDAGSGLV11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VilseckSA11,
author = {Jonah Z. Vilseck and
Somisetti V. Sambasivarao and
Orlando Acevedo},
title = {Optimal scaling factors for {CM1} and {CM3} atomic charges in RM1-based
aqueous simulations},
journal = {J. Comput. Chem.},
volume = {32},
number = {13},
pages = {2836--2842},
year = {2011},
url = {https://doi.org/10.1002/jcc.21863},
doi = {10.1002/JCC.21863},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VilseckSA11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VorontsovM11,
author = {Ivan I. Vorontsov and
Osamu Miyashita},
title = {Crystal molecular dynamics simulations to speed up {MM/PB(GB)SA} evaluation
of binding free energies of di-mannose deoxy analogs with P51G-m4-Cyanovirin-N},
journal = {J. Comput. Chem.},
volume = {32},
number = {6},
pages = {1043--1053},
year = {2011},
url = {https://doi.org/10.1002/jcc.21683},
doi = {10.1002/JCC.21683},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VorontsovM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WallnoeferLF11,
author = {Hannes G. Wallnoefer and
Klaus R. Liedl and
Thomas Fox},
title = {A challenging system: Free energy prediction for factor Xa},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1743--1752},
year = {2011},
url = {https://doi.org/10.1002/jcc.21758},
doi = {10.1002/JCC.21758},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WallnoeferLF11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WanC11,
author = {Shunzhou Wan and
Peter V. Coveney},
title = {Molecular dynamics simulation reveals structural and thermodynamic
features of kinase activation by cancer mutations within the epidermal
growth factor receptor},
journal = {J. Comput. Chem.},
volume = {32},
number = {13},
pages = {2843--2852},
year = {2011},
url = {https://doi.org/10.1002/jcc.21866},
doi = {10.1002/JCC.21866},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WanC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangCTMWZJZD11,
author = {Fengting Wang and
Lei Chen and
Chuanjin Tian and
Yan Meng and
Zhigang Wang and
Ruiqin Zhang and
Mingxing Jin and
Ping Zhang and
Dajun Ding},
title = {Interactions between free radicals and a graphene fragment: Physical
versus chemical bonding, charge transfer, and deformation},
journal = {J. Comput. Chem.},
volume = {32},
number = {15},
pages = {3264--3268},
year = {2011},
url = {https://doi.org/10.1002/jcc.21910},
doi = {10.1002/JCC.21910},
timestamp = {Tue, 09 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangCTMWZJZD11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangCWW11,
author = {Meiyan Wang and
Lin Cheng and
Jinping Wang and
Zhijian Wu},
title = {Mechanism of methylacetylene bisselenation catalyzed by palladium
complex from density functional study},
journal = {J. Comput. Chem.},
volume = {32},
number = {6},
pages = {1170--1177},
year = {2011},
url = {https://doi.org/10.1002/jcc.21700},
doi = {10.1002/JCC.21700},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangCWW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangCYLWS11,
author = {Yin{-}Feng Wang and
Wei Chen and
Guang{-}Tao Yu and
Zhi{-}Ru Li and
Di Wu and
Chia{-}Chung Sun},
title = {Evolution of lone pair of excess electrons inside molecular cages
with the deformation of the cage in e\({}_{\mbox{2}}\)@C\({}_{\mbox{60}}\)F\({}_{\mbox{60}}\)
systems},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {2012--2021},
year = {2011},
url = {https://doi.org/10.1002/jcc.21792},
doi = {10.1002/JCC.21792},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangCYLWS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangGLDXX11,
author = {Gui{-}Xiang Wang and
Xue{-}Dong Gong and
Yan Liu and
Hong{-}Chen Du and
Xiao{-}Juan Xu and
He{-}Ming Xiao},
title = {Looking for high energy density compounds applicable for propellant
among the derivatives of dpo with --n\({}_{\mbox{3}}\), --ono\({}_{\mbox{2}}\),
and --nno\({}_{\mbox{2}}\) groups},
journal = {J. Comput. Chem.},
volume = {32},
number = {5},
pages = {943--952},
year = {2011},
url = {https://doi.org/10.1002/jcc.21679},
doi = {10.1002/JCC.21679},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangGLDXX11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangH11,
author = {Junmei Wang and
Tingjun Hou},
title = {Application of molecular dynamics simulations in molecular property
prediction {II:} Diffusion coefficient},
journal = {J. Comput. Chem.},
volume = {32},
number = {16},
pages = {3505--3519},
year = {2011},
url = {https://doi.org/10.1002/jcc.21939},
doi = {10.1002/JCC.21939},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangMW11,
author = {Jing Wang and
Jian Meng and
Zhijian Wu},
title = {Theoretical insights on the electron doping and Curie temperature
in La-doped Sr\({}_{\mbox{2}}\)CrWO\({}_{\mbox{6}}\)},
journal = {J. Comput. Chem.},
volume = {32},
number = {15},
pages = {3313--3318},
year = {2011},
url = {https://doi.org/10.1002/jcc.21928},
doi = {10.1002/JCC.21928},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangMW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangWKS11,
author = {Yuhang Wang and
Jason A. Wallace and
Peter H. Koenig and
Jana K. Shen},
title = {Molecular dynamics simulations of ionic and nonionic surfactant micelles
with a generalized born implicit-solvent model},
journal = {J. Comput. Chem.},
volume = {32},
number = {11},
pages = {2348--2358},
year = {2011},
url = {https://doi.org/10.1002/jcc.21813},
doi = {10.1002/JCC.21813},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangWKS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WeeenBB11,
author = {Pieter Van der Wee{\"{e}}n and
Jan M. Baetens and
Bernard De Baets},
title = {Design and parameterization of a stochastic cellular automaton describing
a chemical reaction},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1952--1961},
year = {2011},
url = {https://doi.org/10.1002/jcc.21779},
doi = {10.1002/JCC.21779},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WeeenBB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WeillCSM11,
author = {Nathanael Weill and
Christopher R. Corbeil and
Joris W. De Schutter and
Nicolas Moitessier},
title = {Toward a computational tool predicting the stereochemical outcome
of asymmetric reactions: Development of the molecular mechanics-based
program {ACE} and application to asymmetric epoxidation reactions},
journal = {J. Comput. Chem.},
volume = {32},
number = {13},
pages = {2878--2889},
year = {2011},
url = {https://doi.org/10.1002/jcc.21869},
doi = {10.1002/JCC.21869},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WeillCSM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WengKC11,
author = {C. Weng and
J. Kouvetakis and
A. V. G. Chizmeshya},
title = {A novel predictive model for formation enthalpies of Si and Ge hydrides
with propane- and butane-like structures},
journal = {J. Comput. Chem.},
volume = {32},
number = {5},
pages = {835--853},
year = {2011},
url = {https://doi.org/10.1002/jcc.21662},
doi = {10.1002/JCC.21662},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WengKC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WilkinsonSGN11,
author = {Karl A. Wilkinson and
Paul Sherwood and
Martyn F. Guest and
Kevin J. Naidoo},
title = {Acceleration of the {GAMESS-UK} electronic structure package on graphical
processing units},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2313--2318},
year = {2011},
url = {https://doi.org/10.1002/jcc.21815},
doi = {10.1002/JCC.21815},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WilkinsonSGN11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WuCLTW11,
author = {Han{-}Ying Wu and
Wan{-}Fei Cai and
Lai{-}Cai Li and
An{-}Min Tian and
Ning{-}Bew Wong},
title = {Theoretical study on the ring-opening isomerization reaction mechanism
of the ring isomers of N\({}_{\mbox{8}}\)H\({}_{\mbox{8}}\)},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2555--2563},
year = {2011},
url = {https://doi.org/10.1002/jcc.21835},
doi = {10.1002/JCC.21835},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WuCLTW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WuHDL11,
author = {Nan{-}Nan Wu and
Chao{-}Zheng He and
Xue{-}Mei Duan and
Jing{-}Yao Liu},
title = {Theoretical mechanistic study on the reaction of {CN} radical with
{HNCN}},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1449--1455},
year = {2011},
url = {https://doi.org/10.1002/jcc.21736},
doi = {10.1002/JCC.21736},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WuHDL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WuS11,
author = {Chi{-}Shiun Wu and
Ming{-}Der Su},
title = {A computational study of the reactivities of four-membered heavy carbene
systems},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1896--1906},
year = {2011},
url = {https://doi.org/10.1002/jcc.21772},
doi = {10.1002/JCC.21772},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/WuS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Wullen11,
author = {Christoph Van W{\"{u}}llen},
title = {Shared-memory parallelization of the {TURBOMOLE} programs AOFORCE,
ESCF, and {EGRAD:} How to quickly parallelize legacy code},
journal = {J. Comput. Chem.},
volume = {32},
number = {6},
pages = {1195--1201},
year = {2011},
url = {https://doi.org/10.1002/jcc.21692},
doi = {10.1002/JCC.21692},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Wullen11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XiaTGLDZ11,
author = {Bing Xia and
Zheng{-}Fu Tai and
Yu{-}Cheng Gu and
Bang{-}Jing Li and
Li{-}Sheng Ding and
Yan Zhou},
title = {MyMolDB: {A} micromolecular database solution with open source and
free components},
journal = {J. Comput. Chem.},
volume = {32},
number = {13},
pages = {2942--2948},
year = {2011},
url = {https://doi.org/10.1002/jcc.21874},
doi = {10.1002/JCC.21874},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/XiaTGLDZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XiaZ11,
author = {Futing Xia and
Hua Zhu},
title = {Alkaline hydrolysis of ethylene phosphate: An \emph{ab initio} study
by supermolecule model and polarizable continuum approach},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2545--2554},
year = {2011},
url = {https://doi.org/10.1002/jcc.21834},
doi = {10.1002/JCC.21834},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/XiaZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XuSZL11,
author = {Beisi Xu and
Hujun Shen and
Xiao Zhu and
Guohui Li},
title = {Fast and accurate computation schemes for evaluating vibrational entropy
of proteins},
journal = {J. Comput. Chem.},
volume = {32},
number = {15},
pages = {3188--3193},
year = {2011},
url = {https://doi.org/10.1002/jcc.21900},
doi = {10.1002/JCC.21900},
timestamp = {Wed, 23 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/XuSZL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XuWWSX11,
author = {Jie Xu and
Lei Wang and
Luoxin Wang and
Xiaolin Shen and
Weilin Xu},
title = {{QSPR} study of Setschenow constants of organic compounds using MLR,
ANN, and {SVM} analyses},
journal = {J. Comput. Chem.},
volume = {32},
number = {15},
pages = {3241--3252},
year = {2011},
url = {https://doi.org/10.1002/jcc.21907},
doi = {10.1002/JCC.21907},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/XuWWSX11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YakhanthipJNKPSK11,
author = {Thanisorn Yakhanthip and
Siriporn Jungsuttiwong and
Supawadee Namuangruk and
Nawee Kungwan and
Vinich Promarak and
Taweesak Sudyoadsuk and
Palita Kochpradist},
title = {Theoretical investigation of novel carbazole-fluorene based D-{\(\pi\)}-A
conjugated organic dyes as dye-sensitizer in dye-sensitized solar
cells (DSCs)},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1568--1576},
year = {2011},
url = {https://doi.org/10.1002/jcc.21735},
doi = {10.1002/JCC.21735},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/YakhanthipJNKPSK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YamadaKOAKN11,
author = {Kenta Yamada and
Yoshiyuki Koyano and
Takuya Okamoto and
Toshio Asada and
Nobuaki Koga and
Masataka Nagaoka},
title = {Toward a new approach for determination of solute's charge distribution
to analyze interatomic electrostatic interactions in quantum mechanical/molecular
mechanical simulations},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {3092--3104},
year = {2011},
url = {https://doi.org/10.1002/jcc.21893},
doi = {10.1002/JCC.21893},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YamadaKOAKN11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Yang11,
author = {Pei{-}Kun Yang},
title = {Discrepancy in the near-solute electric dipole moment calculated from
the electric field},
journal = {J. Comput. Chem.},
volume = {32},
number = {13},
pages = {2783--2799},
year = {2011},
url = {https://doi.org/10.1002/jcc.21858},
doi = {10.1002/JCC.21858},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Yang11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YangHGYLLL11,
author = {Hua{-}Qing Yang and
Chang{-}Wei Hu and
Chao Gao and
Meng{-}Yao Yang and
Fang{-}Ming Li and
Cai{-}Qin Li and
Xiang{-}Yuan Li},
title = {Theoretical study on the gas-phase reaction mechanism between palladium
monoxide and methane},
journal = {J. Comput. Chem.},
volume = {32},
number = {16},
pages = {3440--3455},
year = {2011},
url = {https://doi.org/10.1002/jcc.21926},
doi = {10.1002/JCC.21926},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YangHGYLLL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YangZWC11,
author = {Bo Yang and
Yanyan Zhu and
Yan Wang and
Guangju Chen},
title = {Interaction identification of Zif268 and TATA\({}_{\mbox{ZF}}\) proteins
with GC-/AT-rich {DNA} sequence: {A} theoretical study},
journal = {J. Comput. Chem.},
volume = {32},
number = {3},
pages = {416--428},
year = {2011},
url = {https://doi.org/10.1002/jcc.21630},
doi = {10.1002/JCC.21630},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YangZWC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YaoLL11,
author = {Wen{-}Zhi Yao and
Da{-}Zhi Li and
Si{-}Dian Li},
title = {Bridging gold: B-Au-B three-center-two-electron bonds in electron-deficient
B\({}_{\mbox{2}}\)Au\({}_{\mbox{\emph{n}}}\)\({}^{\mbox{-/0}}\) (\emph{n}
= 1, 3, 5) and mixed analogues},
journal = {J. Comput. Chem.},
volume = {32},
number = {2},
pages = {218--225},
year = {2011},
url = {https://doi.org/10.1002/jcc.21602},
doi = {10.1002/JCC.21602},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YaoLL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Yap11,
author = {Chun Wei Yap},
title = {PaDEL-descriptor: An open source software to calculate molecular descriptors
and fingerprints},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1466--1474},
year = {2011},
url = {https://doi.org/10.1002/jcc.21707},
doi = {10.1002/JCC.21707},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Yap11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YehJ11,
author = {Kuan{-}Yu Yeh and
Michael J. Janik},
title = {Density functional theory-based electrochemical models for the oxygen
reduction reaction: Comparison of modeling approaches for electric
field and solvent effects},
journal = {J. Comput. Chem.},
volume = {32},
number = {16},
pages = {3399--3408},
year = {2011},
url = {https://doi.org/10.1002/jcc.21919},
doi = {10.1002/JCC.21919},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YehJ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YuB11,
author = {Le Yu and
Wensheng Bian},
title = {Extensive theoretical study on electronically excited states and predissociation
mechanisms of sulfur monoxide including spin-orbit coupling},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1577--1588},
year = {2011},
url = {https://doi.org/10.1002/jcc.21737},
doi = {10.1002/JCC.21737},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YuB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YuHCS11,
author = {Guang{-}Tao Yu and
Xu{-}Ri Huang and
Wei Chen and
Chia{-}Chung Sun},
title = {Alkali metal atom-aromatic ring: {A} novel interaction mode realizes
large first hyperpolarizabilities of M@AR {(M} = Li, Na, and K, {AR}
= pyrrole, indole, thiophene, and benzene)},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {2005--2011},
year = {2011},
url = {https://doi.org/10.1002/jcc.21789},
doi = {10.1002/JCC.21789},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YuHCS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZadehSBWPKDP11,
author = {Joseph N. Zadeh and
Conrad Steenberg and
Justin S. Bois and
Brian R. Wolfe and
Marshall B. Pierce and
Asif R. Khan and
Robert M. Dirks and
Niles A. Pierce},
title = {{NUPACK:} Analysis and design of nucleic acid systems},
journal = {J. Comput. Chem.},
volume = {32},
number = {1},
pages = {170--173},
year = {2011},
url = {https://doi.org/10.1002/jcc.21596},
doi = {10.1002/JCC.21596},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZadehSBWPKDP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZadehWP11,
author = {Joseph N. Zadeh and
Brian R. Wolfe and
Niles A. Pierce},
title = {Nucleic acid sequence design via efficient ensemble defect optimization},
journal = {J. Comput. Chem.},
volume = {32},
number = {3},
pages = {439--452},
year = {2011},
url = {https://doi.org/10.1002/jcc.21633},
doi = {10.1002/JCC.21633},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZadehWP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Zapata-RiveraCC11,
author = {Jhon Zapata{-}Rivera and
Rosa Caballol and
Carmen Jim{\'{e}}nez Calzado},
title = {Electronic structure and relative stability of 1: 1 Cu-O\({}_{\mbox{2}}\)
adducts from difference-dedicated configuration interaction calculations},
journal = {J. Comput. Chem.},
volume = {32},
number = {6},
pages = {1144--1158},
year = {2011},
url = {https://doi.org/10.1002/jcc.21697},
doi = {10.1002/JCC.21697},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Zapata-RiveraCC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Zhang11,
author = {Chaoyang Zhang},
title = {Shape and size effects in pi-pi interactions: Face-to-face dimers},
journal = {J. Comput. Chem.},
volume = {32},
number = {1},
pages = {152--160},
year = {2011},
url = {https://doi.org/10.1002/jcc.21612},
doi = {10.1002/JCC.21612},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Zhang11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangBG11,
author = {Peng Zhang and
Peng Bao and
Jiali Gao},
title = {Dipole preserving and polarization consistent charges},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2127--2139},
year = {2011},
url = {https://doi.org/10.1002/jcc.21795},
doi = {10.1002/JCC.21795},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangBG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangL11,
author = {Changsheng Zhang and
Luhua Lai},
title = {{SDOCK:} {A} global protein-protein docking program using stepwise
force-field potentials},
journal = {J. Comput. Chem.},
volume = {32},
number = {12},
pages = {2598--2612},
year = {2011},
url = {https://doi.org/10.1002/jcc.21839},
doi = {10.1002/JCC.21839},
timestamp = {Tue, 03 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangWLX11,
author = {Igor Ying Zhang and
Jianming Wu and
Yi Luo and
Xin Xu},
title = {Accurate bond dissociation enthalpies by using doubly hybrid {XYG3}
functional},
journal = {J. Comput. Chem.},
volume = {32},
number = {9},
pages = {1824--1838},
year = {2011},
url = {https://doi.org/10.1002/jcc.21764},
doi = {10.1002/JCC.21764},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangWLX11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangWZ11,
author = {Chaoyang Zhang and
Xiaolin Wang and
Mingfei Zhou},
title = {Isomers and isomerization reactions of four nitro derivatives of methane},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1760--1768},
year = {2011},
url = {https://doi.org/10.1002/jcc.21762},
doi = {10.1002/JCC.21762},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangWZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangZ11,
author = {Chang{-}wen Zhang and
Fu{-}bao Zheng},
title = {First-principles prediction on electronic and magnetic properties
of hydrogenated AlN nanosheets},
journal = {J. Comput. Chem.},
volume = {32},
number = {14},
pages = {3122--3128},
year = {2011},
url = {https://doi.org/10.1002/jcc.21902},
doi = {10.1002/JCC.21902},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhaoDX11,
author = {Wenwei Zhao and
Yihong Ding and
Qiying Xia},
title = {Time-dependent density functional theory study on the absorption spectrum
of Coumarin 102 and its hydrogen-bonded complexes},
journal = {J. Comput. Chem.},
volume = {32},
number = {3},
pages = {545--553},
year = {2011},
url = {https://doi.org/10.1002/jcc.21632},
doi = {10.1002/JCC.21632},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhaoDX11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhaoSLWH11,
author = {Li{-}Zhen Zhao and
Wan{-}Sheng Su and
Wen{-}Cai Lu and
C. Z. Wang and
K. M. Ho},
title = {Competitive diamond-like and endohedral fullerene structures of Si\({}_{\mbox{70}}\)},
journal = {J. Comput. Chem.},
volume = {32},
number = {7},
pages = {1271--1278},
year = {2011},
url = {https://doi.org/10.1002/jcc.21708},
doi = {10.1002/JCC.21708},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhaoSLWH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhaoX11,
author = {Yongbing Zhao and
Jing{-}Fa Xiao},
title = {Homology modeling and molecular dynamics simulation studies of human
type 1 3beta-hydroxysteroid dehydrogenase: Toward the understanding
of cofactor specificity},
journal = {J. Comput. Chem.},
volume = {32},
number = {1},
pages = {33--42},
year = {2011},
url = {https://doi.org/10.1002/jcc.21595},
doi = {10.1002/JCC.21595},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhaoX11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhongBP11,
author = {Yang Zhong and
Brad A. Bauer and
Sandeep Patel},
title = {Solvation properties of \emph{N}-acetyl-{\(\beta\)}-glucosamine: Molecular
dynamics study incorporating electrostatic polarization},
journal = {J. Comput. Chem.},
volume = {32},
number = {16},
pages = {3339--3353},
year = {2011},
url = {https://doi.org/10.1002/jcc.21873},
doi = {10.1002/JCC.21873},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhongBP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhuZWX11,
author = {Weihua Zhu and
Chenchen Zhang and
Tao Wei and
Heming Xiao},
title = {Computational study of energetic nitrogen-rich derivatives of 1, 1{\({'}\)}-
and 5, 5{\({'}\)}-bridged ditetrazoles},
journal = {J. Comput. Chem.},
volume = {32},
number = {10},
pages = {2298--2312},
year = {2011},
url = {https://doi.org/10.1002/jcc.21819},
doi = {10.1002/JCC.21819},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhuZWX11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZobokiM11,
author = {T. Zoboki and
I. Mayer},
title = {Extremely localized nonorthogonal orbitals by the pairing theorem},
journal = {J. Comput. Chem.},
volume = {32},
number = {4},
pages = {689--695},
year = {2011},
url = {https://doi.org/10.1002/jcc.21654},
doi = {10.1002/JCC.21654},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZobokiM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZoeteCGM11,
author = {Vincent Zoete and
Michel A. Cuendet and
Aur{\'{e}}lien Grosdidier and
Olivier Michielin},
title = {SwissParam: {A} fast force field generation tool for small organic
molecules},
journal = {J. Comput. Chem.},
volume = {32},
number = {11},
pages = {2359--2368},
year = {2011},
url = {https://doi.org/10.1002/jcc.21816},
doi = {10.1002/JCC.21816},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZoeteCGM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZouHHX11,
author = {Dongsheng Zou and
Zhongshi He and
Jingyuan He and
Yuxian Xia},
title = {Supersecondary structure prediction using Chou's pseudo amino acid
composition},
journal = {J. Comput. Chem.},
volume = {32},
number = {2},
pages = {271--278},
year = {2011},
url = {https://doi.org/10.1002/jcc.21616},
doi = {10.1002/JCC.21616},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZouHHX11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GuoRLYW11,
title = {Predicting protein folding rates using the concept of Chou's pseudo
amino acid composition},
journal = {J. Comput. Chem.},
volume = {32},
number = {8},
pages = {1612--1617},
year = {2011},
note = {Withdrawn.},
url = {https://doi.org/10.1002/jcc.21740},
doi = {10.1002/JCC.21740},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GuoRLYW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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