Stop the war!Остановите войну!
for scientists:
default search action
Google
Google Scholar
Semantic Scholar
Internet Archive Scholar
CiteSeerX
ORCIDSearch dblp for Publications
export results for "toc:db/journals/jcc/jcc30.bht:"
download as .bib file
@article{DBLP:journals/jcc/AddicoatM09,
author = {Matthew A. Addicoat and
Gregory F. Metha},
title = {Kick: Constraining a stochastic search procedure with molecular fragments},
journal = {J. Comput. Chem.},
volume = {30},
number = {1},
pages = {57--64},
year = {2009},
url = {https://doi.org/10.1002/jcc.21026},
doi = {10.1002/JCC.21026},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AddicoatM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AleksandrovS09,
author = {Alexey Aleksandrov and
Thomas Simonson},
title = {Molecular mechanics models for tetracycline analogs},
journal = {J. Comput. Chem.},
volume = {30},
number = {2},
pages = {243--255},
year = {2009},
url = {https://doi.org/10.1002/jcc.21040},
doi = {10.1002/JCC.21040},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AleksandrovS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AllenLB09,
author = {William J. Allen and
Justin A. Lemkul and
David R. Bevan},
title = {GridMAT-MD: {A} grid-based membrane analysis tool for use with molecular
dynamics},
journal = {J. Comput. Chem.},
volume = {30},
number = {12},
pages = {1952--1958},
year = {2009},
url = {https://doi.org/10.1002/jcc.21172},
doi = {10.1002/JCC.21172},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AllenLB09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AltmanBWT09,
author = {Michael D. Altman and
Jaydeep P. Bardhan and
Jacob K. White and
Bruce Tidor},
title = {Accurate solution of multi-region continuum biomolecule electrostatic
problems using the linearized Poisson-Boltzmann equation with curved
boundary elements},
journal = {J. Comput. Chem.},
volume = {30},
number = {1},
pages = {132--153},
year = {2009},
url = {https://doi.org/10.1002/jcc.21027},
doi = {10.1002/JCC.21027},
timestamp = {Mon, 08 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AltmanBWT09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Angeli09,
author = {Celestino Angeli},
title = {On the nature of the pi -{\textgreater} pi* ionic excited states:
The {V} state of ethene as a prototype},
journal = {J. Comput. Chem.},
volume = {30},
number = {8},
pages = {1319--1333},
year = {2009},
url = {https://doi.org/10.1002/jcc.21155},
doi = {10.1002/JCC.21155},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Angeli09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AnisimovB09,
author = {Victor M. Anisimov and
Vladislav L. Bugaenko},
title = {{QM/QM} docking method based on the variational finite localized molecular
orbital approximation},
journal = {J. Comput. Chem.},
volume = {30},
number = {5},
pages = {784--798},
year = {2009},
url = {https://doi.org/10.1002/jcc.21100},
doi = {10.1002/JCC.21100},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AnisimovB09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ApgarHGK09,
author = {James R. Apgar and
Seungsoo Hahn and
Gevorg Grigoryan and
Amy E. Keating},
title = {Cluster expansion models for flexible-backbone protein energetics},
journal = {J. Comput. Chem.},
volume = {30},
number = {15},
pages = {2402--2413},
year = {2009},
url = {https://doi.org/10.1002/jcc.21249},
doi = {10.1002/JCC.21249},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ApgarHGK09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ArenasVS09,
author = {Miguel Arenas and
M. Carmen Villaverde and
Fredy Sussman},
title = {Prediction and analysis of binding affinities for chemically diverse
{HIV-1} {PR} inhibitors by the modified SAFE{\_}p approach},
journal = {J. Comput. Chem.},
volume = {30},
number = {8},
pages = {1229--1240},
year = {2009},
url = {https://doi.org/10.1002/jcc.21147},
doi = {10.1002/JCC.21147},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ArenasVS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Bachler09,
author = {Vinzenz Bachler},
title = {Time-dependent density functional calculations on the electronic spectra
of the neutral nickel complex [Ni(L\({}^{\mbox{ISQ}}\))\({}_{\mbox{2}}\)]
(L\({}^{\mbox{ISQ}}\) = 3, 5-di-\emph{tert}-butyl-\emph{o}-diiminobenzosemiquinonate(1\({}^{\mbox{-}}\)))
and its monoanion and dication},
journal = {J. Comput. Chem.},
volume = {30},
number = {13},
pages = {2087--2098},
year = {2009},
url = {https://doi.org/10.1002/jcc.21220},
doi = {10.1002/JCC.21220},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Bachler09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaileyL09,
author = {Aimee Gotway Bailey and
C. P. Lowe},
title = {{MILCH} {SHAKE:} An efficient method for constraint dynamics applied
to alkanes},
journal = {J. Comput. Chem.},
volume = {30},
number = {15},
pages = {2485--2493},
year = {2009},
url = {https://doi.org/10.1002/jcc.21237},
doi = {10.1002/JCC.21237},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BaileyL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BakerWMKWMSJP09,
author = {Jon Baker and
Krzysztof Wolinski and
Massimo Malagoli and
Don Kinghorn and
Pawel Wolinski and
G{\'{a}}bor Magyarfalvi and
Svein Saebo and
Tomasz Janowski and
Peter Pulay},
title = {Quantum chemistry in parallel with {PQS}},
journal = {J. Comput. Chem.},
volume = {30},
number = {2},
pages = {317--335},
year = {2009},
url = {https://doi.org/10.1002/jcc.21052},
doi = {10.1002/JCC.21052},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BakerWMKWMSJP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BarmanTP09,
author = {Arghya Barman and
Woody Taves and
Rajeev Prabhakar},
title = {Insights into the mechanism of methionine oxidation catalyzed by metal
(Cu\({}^{\mbox{2+}}\), Zn\({}^{\mbox{2+}}\), and Fe\({}^{\mbox{3+}}\))
- Amyloid beta (Abeta) peptide complexes: {A} computational study},
journal = {J. Comput. Chem.},
volume = {30},
number = {9},
pages = {1405--1413},
year = {2009},
url = {https://doi.org/10.1002/jcc.21167},
doi = {10.1002/JCC.21167},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BarmanTP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaroneCFPSV09,
author = {Vincenzo Barone and
Maurizio Casarin and
Daniel Forrer and
Michele Pavone and
Mauro Sambi and
Andrea Vittadini},
title = {Role and effective treatment of dispersive forces in materials: Polyethylene
and graphite crystals as test cases},
journal = {J. Comput. Chem.},
volume = {30},
number = {6},
pages = {934--939},
year = {2009},
url = {https://doi.org/10.1002/jcc.21112},
doi = {10.1002/JCC.21112},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BaroneCFPSV09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaroneZP09,
author = {Vincenzo Barone and
Mirco Zerbetto and
Antonino Polimeno},
title = {Hydrodynamic modeling of diffusion tensor properties of flexible molecules},
journal = {J. Comput. Chem.},
volume = {30},
number = {1},
pages = {2--13},
year = {2009},
url = {https://doi.org/10.1002/jcc.21007},
doi = {10.1002/JCC.21007},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BaroneZP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Bickelhaupt09,
author = {Friedrich Matthias Bickelhaupt},
title = {A chemist's guide to valence bond theory},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2784},
year = {2009},
url = {https://doi.org/10.1002/jcc.21242},
doi = {10.1002/JCC.21242},
timestamp = {Tue, 07 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Bickelhaupt09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BohmE09,
author = {Stanislav B{\"{o}}hm and
Otto Exner},
title = {Interaction of two functional groups through the benzene ring: Theory
and experiment},
journal = {J. Comput. Chem.},
volume = {30},
number = {7},
pages = {1069--1074},
year = {2009},
url = {https://doi.org/10.1002/jcc.21131},
doi = {10.1002/JCC.21131},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BohmE09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BonomiBP09,
author = {Massimiliano Bonomi and
Alessandro Barducci and
Michele Parrinello},
title = {Reconstructing the equilibrium Boltzmann distribution from well-tempered
metadynamics},
journal = {J. Comput. Chem.},
volume = {30},
number = {11},
pages = {1615--1621},
year = {2009},
url = {https://doi.org/10.1002/jcc.21305},
doi = {10.1002/JCC.21305},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BonomiBP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BrookesGCSY09,
author = {Nigel J. Brookes and
David C. Graham and
Gemma Christian and
Robert Stranger and
Brian F. Yates},
title = {The influence of peripheral ligand bulk on nitrogen activation by
three-coordinate molybdenum complexes - {A} theoretical study using
the {ONIOM} method},
journal = {J. Comput. Chem.},
volume = {30},
number = {13},
pages = {2146--2156},
year = {2009},
url = {https://doi.org/10.1002/jcc.21199},
doi = {10.1002/JCC.21199},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BrookesGCSY09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BrooksBMNPRWABBCCCDFFGHIKLMOPPPPSTVWWYYK09,
author = {Bernard R. Brooks and
Charles L. Brooks III and
Alexander D. MacKerell Jr. and
Lennart Nilsson and
Robert J. Petrella and
Beno{\^{\i}}t Roux and
Y. Won and
G. Archontis and
Christian Bartels and
Stefan Boresch and
Amedeo Caflisch and
Leo S. D. Caves and
Qiang Cui and
Aaron R. Dinner and
Michael Feig and
S. Fischer and
Jiali Gao and
Milan Hodoscek and
Wonpil Im and
Krzysztof Kuczera and
Themis Lazaridis and
J. Ma and
Victor Ovchinnikov and
Emanuele Paci and
Richard W. Pastor and
C. B. Post and
J. Z. Pu and
Michael Schaefer and
Bruce Tidor and
Richard M. Venable and
H. Lee Woodcock III and
X. Wu and
W. Yang and
Darrin M. York and
Martin Karplus},
title = {{CHARMM:} The biomolecular simulation program},
journal = {J. Comput. Chem.},
volume = {30},
number = {10},
pages = {1545--1614},
year = {2009},
url = {https://doi.org/10.1002/jcc.21287},
doi = {10.1002/JCC.21287},
timestamp = {Thu, 08 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BrooksBMNPRWABBCCCDFFGHIKLMOPPPPSTVWWYYK09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BucinskyBILL09,
author = {Luk{\'{a}}s Bucinsk{\'{y}} and
Stanislav Biskupic and
Michal Ilcin and
Vladim{\'{\i}}r Lukes and
Viliam Laurinc},
title = {On relativistic effects in ground state potential curves of Zn\({}_{\mbox{2}}\),
Cd\({}_{\mbox{2}}\), and Hg\({}_{\mbox{2}}\) dimers. {A} {CCSD(T)}
study},
journal = {J. Comput. Chem.},
volume = {30},
number = {1},
pages = {65--74},
year = {2009},
url = {https://doi.org/10.1002/jcc.21030},
doi = {10.1002/JCC.21030},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/BucinskyBILL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BusaHHSW09,
author = {J{\'{a}}n Busa and
Shura Hayryan and
Chin{-}Kun Hu and
Jaroslav Skriv{\'{a}}nek and
Ming{-}Chya Wu},
title = {Enveloping triangulation method for detecting internal cavities in
proteins and algorithm for computing their surface areas and volumes},
journal = {J. Comput. Chem.},
volume = {30},
number = {3},
pages = {346--357},
year = {2009},
url = {https://doi.org/10.1002/jcc.21060},
doi = {10.1002/JCC.21060},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BusaHHSW09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ButlerLB09,
author = {Keith T. Butler and
F. Javier Luque and
Xavier Barril},
title = {Toward accurate relative energy predictions of the bioactive conformation
of drugs},
journal = {J. Comput. Chem.},
volume = {30},
number = {4},
pages = {601--610},
year = {2009},
url = {https://doi.org/10.1002/jcc.21087},
doi = {10.1002/JCC.21087},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ButlerLB09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CacelliLP09,
author = {Ivo Cacelli and
Carlo Federico Lami and
Giacomo Prampolini},
title = {Force-field modeling through quantum mechanical calculations: Molecular
dynamics simulations of a nematogenic molecule in its condensed phases},
journal = {J. Comput. Chem.},
volume = {30},
number = {3},
pages = {366--378},
year = {2009},
url = {https://doi.org/10.1002/jcc.21062},
doi = {10.1002/JCC.21062},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CacelliLP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CaiC09,
author = {Junmeng Cai and
Siyu Chen},
title = {A new iterative linear integral isoconversional method for the determination
of the activation energy varying with the conversion degree},
journal = {J. Comput. Chem.},
volume = {30},
number = {13},
pages = {1986--1991},
year = {2009},
url = {https://doi.org/10.1002/jcc.21195},
doi = {10.1002/JCC.21195},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CaiC09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CamachoWY09,
author = {Cristopher Camacho and
Henryk A. Witek and
Shigeyoshi Yamamoto},
title = {Intruder states in multireference perturbation theory: The ground
state of manganese dimer},
journal = {J. Comput. Chem.},
volume = {30},
number = {3},
pages = {468--478},
year = {2009},
url = {https://doi.org/10.1002/jcc.21074},
doi = {10.1002/JCC.21074},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CamachoWY09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CaoLWL09,
author = {Zanxia Cao and
Zhixiong Lin and
Jun Wang and
Haiyan Liu},
title = {Refining the description of peptide backbone conformations improves
protein simulations using the {GROMOS} 53A6 force field},
journal = {J. Comput. Chem.},
volume = {30},
number = {4},
pages = {645--660},
year = {2009},
url = {https://doi.org/10.1002/jcc.21092},
doi = {10.1002/JCC.21092},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/CaoLWL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Carbo-DorcaGS09,
author = {Ramon Carb{\'{o}}{-}Dorca and
Ana Gallegos and
{\'{A}}ngel J. S{\'{a}}nchez},
title = {Notes on quantitative structure-properties relationships {(QSPR)}
{(1):} {A} discussion on a {QSPR} dimensionality paradox {(QSPR} {DP)}
and its quantum resolution},
journal = {J. Comput. Chem.},
volume = {30},
number = {7},
pages = {1146--1159},
year = {2009},
url = {https://doi.org/10.1002/jcc.21145},
doi = {10.1002/JCC.21145},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Carbo-DorcaGS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Carbo-DorcaS09,
author = {Ramon Carb{\'{o}}{-}Dorca and
Ana Gallegos Saliner},
title = {Notes on quantitative structure-properties relationships {(QSPR)}
part 2: The role of the number of atoms as a molecular descriptor},
journal = {J. Comput. Chem.},
volume = {30},
number = {13},
pages = {2099--2104},
year = {2009},
url = {https://doi.org/10.1002/jcc.21208},
doi = {10.1002/JCC.21208},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Carbo-DorcaS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CarvalhoFSSBR09,
author = {Alexandra T. P. Carvalho and
Pedro Alexandrino Fernandes and
Marcel Swart and
Joost N. P. Van Stralen and
Friedrich Matthias Bickelhaupt and
Maria Jo{\~{a}}o Ramos},
title = {Role of the variable active site residues in the function of thioredoxin
family oxidoreductases},
journal = {J. Comput. Chem.},
volume = {30},
number = {5},
pages = {710--724},
year = {2009},
url = {https://doi.org/10.1002/jcc.21086},
doi = {10.1002/JCC.21086},
timestamp = {Tue, 07 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/CarvalhoFSSBR09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CerqueiraGBRRMM09,
author = {Nuno M. F. S. A. Cerqueira and
P. J. Gonzalez and
C. D. Brondino and
Maria Jo{\~{a}}o Rom{\~{a}}o and
C. C. Rom{\~{a}}o and
Isabel Moura and
Jos{\'{e}} J. G. Moura},
title = {The effect of the sixth sulfur ligand in the catalytic mechanism of
periplasmic nitrate reductase},
journal = {J. Comput. Chem.},
volume = {30},
number = {15},
pages = {2466--2484},
year = {2009},
url = {https://doi.org/10.1002/jcc.21280},
doi = {10.1002/JCC.21280},
timestamp = {Wed, 23 Nov 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/CerqueiraGBRRMM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChangLSHHHWHP09,
author = {Wen{-}Chi Chang and
Tzong{-}Yi Lee and
Dray{-}Ming Shien and
Justin Bo{-}Kai Hsu and
Jorng{-}Tzong Horng and
Po{-}Chiang Hsu and
Ting{-}Yuan Wang and
Hsien{-}Da Huang and
Rong{-}Long Pan},
title = {Incorporating support vector machine for identifying protein tyrosine
sulfation sites},
journal = {J. Comput. Chem.},
volume = {30},
number = {15},
pages = {2526--2537},
year = {2009},
url = {https://doi.org/10.1002/jcc.21258},
doi = {10.1002/JCC.21258},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChangLSHHHWHP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChaoLC09,
author = {Shih{-}Wei Chao and
Arvin Huang{-}Te Li and
Sheng D. Chao},
title = {Molecular dynamics simulations of fluid methane properties using \emph{ab
initio} intermolecular interaction potentials},
journal = {J. Comput. Chem.},
volume = {30},
number = {12},
pages = {1839--1849},
year = {2009},
url = {https://doi.org/10.1002/jcc.21185},
doi = {10.1002/JCC.21185},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChaoLC09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenCCJ09,
author = {Hsin{-}Tsung Chen and
Jee{-}Gong Chang and
Hui{-}Lung Chen and
Shin{-}Pon Ju},
title = {Identifying the O\({}_{\mbox{2}}\) diffusion and reduction mechanisms
on CeO\({}_{\mbox{2}}\) electrolyte in solid oxide fuel cells: {A}
{DFT} + {U} study},
journal = {J. Comput. Chem.},
volume = {30},
number = {15},
pages = {2433--2442},
year = {2009},
url = {https://doi.org/10.1002/jcc.21247},
doi = {10.1002/JCC.21247},
timestamp = {Tue, 29 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ChenCCJ09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenJDK09,
author = {Ke Chen and
Yingfu Jiang and
Li Du and
Lukasz A. Kurgan},
title = {Prediction of integral membrane protein type by collocated hydrophobic
amino acid pairs},
journal = {J. Comput. Chem.},
volume = {30},
number = {1},
pages = {163--172},
year = {2009},
url = {https://doi.org/10.1002/jcc.21053},
doi = {10.1002/JCC.21053},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ChenJDK09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenLFLSZYZFLC09,
author = {Lei Chen and
Lin Lu and
Kairui Feng and
Wenjin Li and
Jie Song and
Lulu Zheng and
Youlang Yuan and
Zhenbing Zeng and
Kai{-}Yan Feng and
Wen{-}Cong Lu and
Yudong Cai},
title = {Multiple classifier integration for the prediction of protein structural
classes},
journal = {J. Comput. Chem.},
volume = {30},
number = {14},
pages = {2248--2254},
year = {2009},
url = {https://doi.org/10.1002/jcc.21230},
doi = {10.1002/JCC.21230},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChenLFLSZYZFLC09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenLZLZ09,
author = {Weiyang Chen and
Bo Liao and
Wen Zhu and
Hao Liu and
Qingguang Zeng},
title = {An ant colony pairwise alignment based on the dot plots},
journal = {J. Comput. Chem.},
volume = {30},
number = {1},
pages = {93--97},
year = {2009},
url = {https://doi.org/10.1002/jcc.21039},
doi = {10.1002/JCC.21039},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChenLZLZ09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenLZX09,
author = {Weiyang Chen and
Bo Liao and
Wen Zhu and
Xuyu Xiang},
title = {Multiple sequence alignment algorithm based on a dispersion graph
and ant colony algorithm},
journal = {J. Comput. Chem.},
volume = {30},
number = {13},
pages = {2031--2038},
year = {2009},
url = {https://doi.org/10.1002/jcc.21203},
doi = {10.1002/JCC.21203},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChenLZX09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenM09,
author = {Shuang Chen and
Jing Ma},
title = {Charge transport in stacking metal and metal-free phthalocyanine iodides.
Effects of packing, dopants, external electric field, central metals,
core modification, and substitutions},
journal = {J. Comput. Chem.},
volume = {30},
number = {13},
pages = {1959--1972},
year = {2009},
url = {https://doi.org/10.1002/jcc.21194},
doi = {10.1002/JCC.21194},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChenM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenXZCB09,
author = {Xiaohua Chen and
Dianxiang Xing and
Liang Zhang and
Robert I. Cukier and
Yuxiang Bu},
title = {Effect of metal ions on radical type and proton-coupled electron transfer
channel: sigma-Radical vs pi-radical and sigma-channel vs pi-channel
in the imide units},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2694--2705},
year = {2009},
url = {https://doi.org/10.1002/jcc.21284},
doi = {10.1002/JCC.21284},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChenXZCB09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenY09,
author = {Mengen Chen and
Wei Yang},
title = {On-the-path random walk sampling for efficient optimization of minimum
free-energy path},
journal = {J. Comput. Chem.},
volume = {30},
number = {11},
pages = {1649--1653},
year = {2009},
url = {https://doi.org/10.1002/jcc.21311},
doi = {10.1002/JCC.21311},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChenY09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChengJWLLL09,
author = {Wan{-}Chun Cheng and
Soonmin Jang and
Chen{-}Chang Wu and
Ren{-}Jie Lin and
Hsiu{-}Feng Lu and
Feng{-}Yin Li},
title = {Site specificity of the \({}^{\mbox{alpha}}\)C-H bond dissociation
energy for a naturally occurring beta-hairpin peptide - An \emph{ab
initio} study},
journal = {J. Comput. Chem.},
volume = {30},
number = {3},
pages = {407--414},
year = {2009},
url = {https://doi.org/10.1002/jcc.21066},
doi = {10.1002/JCC.21066},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChengJWLLL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChiodoR09,
author = {Sandro Chiodo and
Nino Russo},
title = {One-electron spin-orbit contribution by effective nuclear charges},
journal = {J. Comput. Chem.},
volume = {30},
number = {5},
pages = {832--839},
year = {2009},
url = {https://doi.org/10.1002/jcc.21113},
doi = {10.1002/JCC.21113},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChiodoR09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChoR09,
author = {Art E. Cho and
David Rinaldo},
title = {Extension of {QM/MM} docking and its applications to metalloproteins},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2609--2616},
year = {2009},
url = {https://doi.org/10.1002/jcc.21270},
doi = {10.1002/JCC.21270},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChoR09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChristG09,
author = {Clara D. Christ and
Wilfred F. van Gunsteren},
title = {Comparison of three enveloping distribution sampling Hamiltonians
for the estimation of multiple free energy differences from a single
simulation},
journal = {J. Comput. Chem.},
volume = {30},
number = {11},
pages = {1664--1679},
year = {2009},
url = {https://doi.org/10.1002/jcc.21325},
doi = {10.1002/JCC.21325},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChristG09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ClarkeP09,
author = {Oliver J. Clarke and
Martin J. Parker},
title = {Identification of amyloidogenic peptide sequences using a coarse-grained
physicochemical model},
journal = {J. Comput. Chem.},
volume = {30},
number = {4},
pages = {621--630},
year = {2009},
url = {https://doi.org/10.1002/jcc.21085},
doi = {10.1002/JCC.21085},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ClarkeP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ConcuPUD09,
author = {Riccardo Concu and
Gianni Podda and
Eugenio Uriarte and
Humberto Gonz{\'{a}}lez D{\'{\i}}az},
title = {Computational chemistry study of 3D-structure-function relationships
for enzymes based on Markov models for protein electrostatic, HINT,
and van der Waals potentials},
journal = {J. Comput. Chem.},
volume = {30},
number = {9},
pages = {1510--1520},
year = {2009},
url = {https://doi.org/10.1002/jcc.21170},
doi = {10.1002/JCC.21170},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ConcuPUD09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CramariucHRL09,
author = {Oana Cramariuc and
Terttu I. Hukka and
Tapio T. Rantala and
Helge Lemmetyinen},
title = {\emph{Ab initio} description of photoabsorption and electron transfer
in a doubly-linked porphyrin-fullerene dyad},
journal = {J. Comput. Chem.},
volume = {30},
number = {8},
pages = {1194--1201},
year = {2009},
url = {https://doi.org/10.1002/jcc.21143},
doi = {10.1002/JCC.21143},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CramariucHRL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CrosbyKW09,
author = {Lonnie D. Crosby and
Shawn M. Kathmann and
Theresa L. Windus},
title = {Implementation of dynamical nucleation theory with quantum potentials},
journal = {J. Comput. Chem.},
volume = {30},
number = {5},
pages = {743--749},
year = {2009},
url = {https://doi.org/10.1002/jcc.21098},
doi = {10.1002/JCC.21098},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/CrosbyKW09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CuestaMPL09,
author = {Inmaculada Garc{\'{\i}}a Cuesta and
Alfredo M. J. S{\'{a}}nchez De Mer{\'{a}}s and
Stefano Pelloni and
Paolo Lazzeretti},
title = {Understanding the ring current effects on magnetic shielding of hydrogen
and carbon nuclei in naphthalene and anthracene},
journal = {J. Comput. Chem.},
volume = {30},
number = {4},
pages = {551--564},
year = {2009},
url = {https://doi.org/10.1002/jcc.21083},
doi = {10.1002/JCC.21083},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CuestaMPL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DammeB09,
author = {Sofie Van Damme and
Patrick Bultinck},
title = {Conceptual {DFT} properties-based 3D {QSAR:} Analysis of inhibitors
of the nicotine metabolizing {CYP2A6} enzyme},
journal = {J. Comput. Chem.},
volume = {30},
number = {12},
pages = {1749--1757},
year = {2009},
url = {https://doi.org/10.1002/jcc.21177},
doi = {10.1002/JCC.21177},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DammeB09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DasLRZ09,
author = {Payel Das and
Jingyuan Li and
Ajay K. Royyuru and
Ruhong Zhou},
title = {Free energy simulations reveal a double mutant avian {H5N1} virus
hemagglutinin with altered receptor binding specificity},
journal = {J. Comput. Chem.},
volume = {30},
number = {11},
pages = {1654--1663},
year = {2009},
url = {https://doi.org/10.1002/jcc.21274},
doi = {10.1002/JCC.21274},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DasLRZ09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DasR09,
author = {Ujjal Das and
Krishnan Raghavachari},
title = {Predicting {PH} vibrations of gas phase molecules and surface-adsorbed
species using bond length-frequency correlations},
journal = {J. Comput. Chem.},
volume = {30},
number = {12},
pages = {1872--1881},
year = {2009},
url = {https://doi.org/10.1002/jcc.21187},
doi = {10.1002/JCC.21187},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DasR09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DelalandeFGB09,
author = {Olivier Delalande and
Nicolas F{\'{e}}rey and
Gilles Grasseau and
Marc Baaden},
title = {Complex molecular assemblies at hand via interactive simulations},
journal = {J. Comput. Chem.},
volume = {30},
number = {15},
pages = {2375--2387},
year = {2009},
url = {https://doi.org/10.1002/jcc.21235},
doi = {10.1002/JCC.21235},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DelalandeFGB09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DengWSRS09,
author = {Chao Deng and
Xiao{-}Peng Wu and
Xiao{-}Ming Sun and
Yi Ren and
Ying{-}Hong Sheng},
title = {Neutral hydrolyses of carbon disulfide: An \emph{ab initio} study
of water catalysis},
journal = {J. Comput. Chem.},
volume = {30},
number = {2},
pages = {285--294},
year = {2009},
url = {https://doi.org/10.1002/jcc.21058},
doi = {10.1002/JCC.21058},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DengWSRS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Derosa09,
author = {Pedro A. Derosa},
title = {A combined semiempirical-DFT study of oligomers within the finite-chain
approximation, evolution from oligomers to polymers},
journal = {J. Comput. Chem.},
volume = {30},
number = {8},
pages = {1220--1228},
year = {2009},
url = {https://doi.org/10.1002/jcc.21150},
doi = {10.1002/JCC.21150},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Derosa09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DevereuxPM09,
author = {Michael Devereux and
Paul L. A. Popelier and
Iain M. McLay},
title = {Toward an \emph{ab initio} fragment database for bioisosterism: Dependence
of {QCT} properties on level of theory, conformation, and chemical
environment},
journal = {J. Comput. Chem.},
volume = {30},
number = {8},
pages = {1300--1318},
year = {2009},
url = {https://doi.org/10.1002/jcc.21146},
doi = {10.1002/JCC.21146},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DevereuxPM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DkhissiDBP09,
author = {Ahmed Dkhissi and
Jean Marie Duc{\'{e}}r{\'{e}} and
Ralf Blossey and
Claude Pouchan},
title = {Can the hybrid meta {GGA} and {DFT-D} methods describe the stacking
interactions in conjugated polymers?},
journal = {J. Comput. Chem.},
volume = {30},
number = {8},
pages = {1179--1184},
year = {2009},
url = {https://doi.org/10.1002/jcc.21119},
doi = {10.1002/JCC.21119},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DkhissiDBP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DonckelsPVB09,
author = {Brecht M. R. Donckels and
Dirk J. W. De Pauw and
Peter A. Vanrolleghem and
Bernard De Baets},
title = {A kernel-based method to determine optimal sampling times for the
simultaneous estimation of the parameters of rival mathematical models},
journal = {J. Comput. Chem.},
volume = {30},
number = {13},
pages = {2064--2077},
year = {2009},
url = {https://doi.org/10.1002/jcc.21171},
doi = {10.1002/JCC.21171},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DonckelsPVB09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DuHWPDC09,
author = {Qishi Du and
Ri{-}Bo Huang and
Yu{-}Tuo Wei and
Zong{-}Wen Pang and
Li{-}Qin Du and
Kuo{-}Chen Chou},
title = {Fragment-based quantitative structure-activity relationship {(FB-QSAR)}
for fragment-based drug design},
journal = {J. Comput. Chem.},
volume = {30},
number = {2},
pages = {295--304},
year = {2009},
url = {https://doi.org/10.1002/jcc.21056},
doi = {10.1002/JCC.21056},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DuHWPDC09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EckertLKKKD09,
author = {Frank Eckert and
Ivo Leito and
Ivari Kaljurand and
Agnes K{\"{u}}tt and
Andreas Klamt and
Michael Diedenhofen},
title = {Prediction of acidity in acetonitrile solution with {COSMO-RS}},
journal = {J. Comput. Chem.},
volume = {30},
number = {5},
pages = {799--810},
year = {2009},
url = {https://doi.org/10.1002/jcc.21103},
doi = {10.1002/JCC.21103},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EckertLKKKD09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EscuderoFQD09,
author = {Daniel Escudero and
Antonio Frontera and
David Qui{\~{n}}onero and
Pere M. Dey{\`{a}}},
title = {Interplay between anion-pi and hydrogen bonding interactions},
journal = {J. Comput. Chem.},
volume = {30},
number = {1},
pages = {75--82},
year = {2009},
url = {https://doi.org/10.1002/jcc.21031},
doi = {10.1002/JCC.21031},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EscuderoFQD09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EvarestovL09,
author = {Robert A. Evarestov and
M. V. Losev},
title = {All-electron {LCAO} calculations of the LiF crystal phonon spectrum:
Influence of the basis set, the exchange-correlation functional, and
the supercell size},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2645--2655},
year = {2009},
url = {https://doi.org/10.1002/jcc.21259},
doi = {10.1002/JCC.21259},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EvarestovL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FajerSM09,
author = {Mikolai Fajer and
Robert V. Swift and
James Andrew McCammon},
title = {Using multistate free energy techniques to improve the efficiency
of replica exchange accelerated molecular dynamics},
journal = {J. Comput. Chem.},
volume = {30},
number = {11},
pages = {1719--1725},
year = {2009},
url = {https://doi.org/10.1002/jcc.21285},
doi = {10.1002/JCC.21285},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/FajerSM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FrenkingBS09,
author = {Gernot Frenking and
Charles L. Brooks III and
Shigeyoshi Sakaki},
title = {Editors' note},
journal = {J. Comput. Chem.},
volume = {30},
number = {1},
pages = {1},
year = {2009},
url = {https://doi.org/10.1002/jcc.21184},
doi = {10.1002/JCC.21184},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FrenkingBS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FrickenhausKZ09,
author = {Stephan Frickenhaus and
Srinivasaraghavan Kannan and
Martin Zacharias},
title = {Efficient evaluation of sampling quality of molecular dynamics simulations
by clustering of dihedral torsion angles and Sammon mapping},
journal = {J. Comput. Chem.},
volume = {30},
number = {3},
pages = {479--492},
year = {2009},
url = {https://doi.org/10.1002/jcc.21076},
doi = {10.1002/JCC.21076},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FrickenhausKZ09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FriedrichsEVHLBEBP09,
author = {Mark S. Friedrichs and
Peter K. Eastman and
Vaidyanathan Vishal and
Mike Houston and
Scott LeGrand and
Adam L. Beberg and
Daniel L. Ensign and
Christopher M. Bruns and
Vijay S. Pande},
title = {Accelerating molecular dynamic simulation on graphics processing units},
journal = {J. Comput. Chem.},
volume = {30},
number = {6},
pages = {864--872},
year = {2009},
url = {https://doi.org/10.1002/jcc.21209},
doi = {10.1002/JCC.21209},
timestamp = {Wed, 29 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FriedrichsEVHLBEBP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FuhrmannRLN09,
author = {Jan Fuhrmann and
Alexander Rurainski and
Hans{-}Peter Lenhof and
Dirk Neumann},
title = {A new method for the gradient-based optimization of molecular complexes},
journal = {J. Comput. Chem.},
volume = {30},
number = {9},
pages = {1371--1378},
year = {2009},
url = {https://doi.org/10.1002/jcc.21159},
doi = {10.1002/JCC.21159},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FuhrmannRLN09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FuteraKSSB09,
author = {Zdenek Futera and
Julia Klenko and
Judit E. Sponer and
Jir{\'{\i}} Sponer and
Jaroslav V. Burda},
title = {Interactions of the "piano-stool" [ruthenium(II) (eta\({}^{\mbox{6}}\)-arene)(en)CL]\({}^{\mbox{+}}\)
complexes with water and nucleobases; ab initio and {DFT} study},
journal = {J. Comput. Chem.},
volume = {30},
number = {12},
pages = {1758--1770},
year = {2009},
url = {https://doi.org/10.1002/jcc.21179},
doi = {10.1002/JCC.21179},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FuteraKSSB09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GalstyanK09,
author = {Artur Galstyan and
Ernst{-}Walter Knapp},
title = {Accurate redox potentials of mononuclear iron, manganese, and nickel
model complexes},
journal = {J. Comput. Chem.},
volume = {30},
number = {2},
pages = {203--211},
year = {2009},
url = {https://doi.org/10.1002/jcc.21029},
doi = {10.1002/JCC.21029},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GalstyanK09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GalvezGP09,
author = {Oscar G{\'{a}}lvez and
Pedro C. G{\'{o}}mez and
Luis Fern{\'{a}}ndez Pacios},
title = {Characterization of two types of intermolecular interactions on halogen
monoxide monohydrates},
journal = {J. Comput. Chem.},
volume = {30},
number = {15},
pages = {2538--2549},
year = {2009},
url = {https://doi.org/10.1002/jcc.21260},
doi = {10.1002/JCC.21260},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GalvezGP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Ganesh09,
author = {V. Ganesh},
title = {MeTA studio: {A} cross platform, programmable {IDE} for computational
chemist},
journal = {J. Comput. Chem.},
volume = {30},
number = {4},
pages = {661--672},
year = {2009},
url = {https://doi.org/10.1002/jcc.21088},
doi = {10.1002/JCC.21088},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Ganesh09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GaoXK09,
author = {Guohua Gao and
Xiang Xu and
Hong Seok Kang},
title = {A theoretical study on fullerene-dizincocene hybrids},
journal = {J. Comput. Chem.},
volume = {30},
number = {6},
pages = {978--982},
year = {2009},
url = {https://doi.org/10.1002/jcc.21121},
doi = {10.1002/JCC.21121},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GaoXK09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GeerkeLMG09,
author = {Daan P. Geerke and
Sandra Luber and
Koni H. Marti and
Wilfred F. van Gunsteren},
title = {On the direct calculation of the free energy of quantization for molecular
systems in the condensed phase},
journal = {J. Comput. Chem.},
volume = {30},
number = {4},
pages = {514--523},
year = {2009},
url = {https://doi.org/10.1002/jcc.21070},
doi = {10.1002/JCC.21070},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GeerkeLMG09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GidofalviS09,
author = {Gergely Gidofalvi and
Ron L. Shepard},
title = {Computation of determinant expansion coefficients within the graphically
contracted function method},
journal = {J. Comput. Chem.},
volume = {30},
number = {15},
pages = {2414--2419},
year = {2009},
url = {https://doi.org/10.1002/jcc.21275},
doi = {10.1002/JCC.21275},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GidofalviS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GilSB09,
author = {Adri{\`{a}} Gil and
Mariona Sodupe and
Juan Bertr{\'{a}}n},
title = {Influence of ionization on the conformational preferences of peptide
models. Ramachandran surfaces of \emph{N}-formyl-glycine amide and
\emph{N}-formyl-alanine amide radical cations},
journal = {J. Comput. Chem.},
volume = {30},
number = {12},
pages = {1771--1784},
year = {2009},
url = {https://doi.org/10.1002/jcc.21178},
doi = {10.1002/JCC.21178},
timestamp = {Tue, 29 Sep 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GilSB09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GillessenD09,
author = {Michael Gille{\ss}en and
Richard Dronskowski},
title = {A combinatorial study of full Heusler alloys by first-principles computational
methods},
journal = {J. Comput. Chem.},
volume = {30},
number = {8},
pages = {1290--1299},
year = {2009},
url = {https://doi.org/10.1002/jcc.21152},
doi = {10.1002/JCC.21152},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/GillessenD09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GoetteG09,
author = {Maik Goette and
Helmut Grubm{\"{u}}ller},
title = {Accuracy and convergence of free energy differences calculated from
nonequilibrium switching processes},
journal = {J. Comput. Chem.},
volume = {30},
number = {3},
pages = {447--456},
year = {2009},
url = {https://doi.org/10.1002/jcc.21073},
doi = {10.1002/JCC.21073},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GoetteG09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Golmohammadi09,
author = {Hassan Golmohammadi},
title = {Prediction of octanol-water partition coefficients of organic compounds
by multiple linear regression, partial least squares, and artificial
neural network},
journal = {J. Comput. Chem.},
volume = {30},
number = {15},
pages = {2455--2465},
year = {2009},
url = {https://doi.org/10.1002/jcc.21243},
doi = {10.1002/JCC.21243},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Golmohammadi09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GoreckiSDT09,
author = {Adam G{\'{o}}recki and
Marcin Szypowski and
Maciej Dlugosz and
Joanna Trylska},
title = {RedMD - Reduced molecular dynamics package},
journal = {J. Comput. Chem.},
volume = {30},
number = {14},
pages = {2364--2373},
year = {2009},
url = {https://doi.org/10.1002/jcc.21223},
doi = {10.1002/JCC.21223},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/GoreckiSDT09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GrosdidierZM09,
author = {Aur{\'{e}}lien Grosdidier and
Vincent Zoete and
Olivier Michielin},
title = {Blind docking of 260 protein-ligand complexes with EADock 2.0},
journal = {J. Comput. Chem.},
volume = {30},
number = {13},
pages = {2021--2030},
year = {2009},
url = {https://doi.org/10.1002/jcc.21202},
doi = {10.1002/JCC.21202},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GrosdidierZM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GrybosBBH09,
author = {Robert Grybos and
Lubomir Benco and
Tom{\'{a}}s Bucko and
J{\"{u}}rgen Hafner},
title = {Interaction of {NO} molecules with Pd clusters: \emph{Ab initio} density-functional
study},
journal = {J. Comput. Chem.},
volume = {30},
number = {12},
pages = {1910--1922},
year = {2009},
url = {https://doi.org/10.1002/jcc.21174},
doi = {10.1002/JCC.21174},
timestamp = {Thu, 28 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GrybosBBH09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HahnkeHGPSS09,
author = {Volker H{\"{a}}hnke and
Bettina Hofmann and
Tomislav Grgat and
Ewgenij Proschak and
Dieter Steinhilber and
Gisbert Schneider},
title = {PhAST: Pharmacophore alignment search tool},
journal = {J. Comput. Chem.},
volume = {30},
number = {5},
pages = {761--771},
year = {2009},
url = {https://doi.org/10.1002/jcc.21095},
doi = {10.1002/JCC.21095},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HahnkeHGPSS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HamanehB09,
author = {Mehdi Bagheri Hamaneh and
Matthias Buck},
title = {Refinement of the primary hydration shell model for molecular dynamics
simulations of large proteins},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2635--2644},
year = {2009},
url = {https://doi.org/10.1002/jcc.21246},
doi = {10.1002/JCC.21246},
timestamp = {Wed, 21 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/HamanehB09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HeXLS09,
author = {Yi He and
Yi Xiao and
Adam Liwo and
Harold A. Scheraga},
title = {Exploring the parameter space of the coarse-grained {UNRES} force
field by random search: Selecting a transferable medium-resolution
force field},
journal = {J. Comput. Chem.},
volume = {30},
number = {13},
pages = {2127--2135},
year = {2009},
url = {https://doi.org/10.1002/jcc.21215},
doi = {10.1002/JCC.21215},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HeXLS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HelalELM09,
author = {Wissam Helal and
Stefano Evangelisti and
Thierry Leininger and
Daniel Maynau},
title = {\emph{Ab-initio} multireference study of an organic mixed-valence
Spiro molecular system},
journal = {J. Comput. Chem.},
volume = {30},
number = {1},
pages = {83--92},
year = {2009},
url = {https://doi.org/10.1002/jcc.20982},
doi = {10.1002/JCC.20982},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HelalELM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HemmateenejadMMS09,
author = {Bahram Hemmateenejad and
Ahmad R. Mehdipour and
Ramin Miri and
Mojtaba Shamsipur},
title = {Application of {MOLMAP} approach for {QSAR} modeling of various biological
activities using substituent electronic descriptors},
journal = {J. Comput. Chem.},
volume = {30},
number = {13},
pages = {2001--2009},
year = {2009},
url = {https://doi.org/10.1002/jcc.21198},
doi = {10.1002/JCC.21198},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HemmateenejadMMS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HoftoLC09,
author = {Laura R. Hofto and
Caroline E. Lee and
Mauricio Cafiero},
title = {The importance of aromatic-type interactions in serotonin synthesis:
Protein-ligand interactions in tryptophan hydroxylase and aromatic
amino acid decarboxylase},
journal = {J. Comput. Chem.},
volume = {30},
number = {7},
pages = {1111--1115},
year = {2009},
url = {https://doi.org/10.1002/jcc.21139},
doi = {10.1002/JCC.21139},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HoftoLC09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HongLTL09,
author = {Eun{-}Jong Hong and
Shaun M. Lippow and
Bruce Tidor and
Tom{\'{a}}s Lozano{-}P{\'{e}}rez},
title = {Rotamer optimization for protein design through {MAP} estimation and
problem-size reduction},
journal = {J. Comput. Chem.},
volume = {30},
number = {12},
pages = {1923--1945},
year = {2009},
url = {https://doi.org/10.1002/jcc.21188},
doi = {10.1002/JCC.21188},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HongLTL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Huang09,
author = {Wen Lai Huang},
title = {Electronic structures and optical properties of BiOX {(X} = F, Cl,
Br, {I)} via {DFT} calculations},
journal = {J. Comput. Chem.},
volume = {30},
number = {12},
pages = {1882--1891},
year = {2009},
url = {https://doi.org/10.1002/jcc.21191},
doi = {10.1002/JCC.21191},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Huang09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Huang09a,
author = {Wen Lai Huang},
title = {First-principles calculations on the energetics, electronic structures
and magnetism of SrFeO\({}_{\mbox{2}}\)},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2684--2693},
year = {2009},
url = {https://doi.org/10.1002/jcc.21283},
doi = {10.1002/JCC.21283},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Huang09a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HuangLB09,
author = {Yongqi Huang and
Huifang Li and
Yuxiang Bu},
title = {Molecular dynamics simulation exploration of cooperative migration
mechanism of calcium ions in sarcoplasmic reticulum Ca\({}^{\mbox{2+}}\)-ATPase},
journal = {J. Comput. Chem.},
volume = {30},
number = {13},
pages = {2136--2145},
year = {2009},
url = {https://doi.org/10.1002/jcc.21219},
doi = {10.1002/JCC.21219},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HuangLB09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HuangW09,
author = {Zunnan Huang and
Chung F. Wong},
title = {Conformational selection of protein kinase {A} revealed by flexible-ligand
flexible-protein docking},
journal = {J. Comput. Chem.},
volume = {30},
number = {4},
pages = {631--644},
year = {2009},
url = {https://doi.org/10.1002/jcc.21090},
doi = {10.1002/JCC.21090},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HuangW09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HuangZ09,
author = {Wen Lai Huang and
Qingshan Zhu},
title = {{DFT} calculations on the electronic structures of BiOX {(X} = F,
Cl, Br, {I)} photocatalysts with and without semicore Bi 5\emph{d}
states},
journal = {J. Comput. Chem.},
volume = {30},
number = {2},
pages = {183--190},
year = {2009},
url = {https://doi.org/10.1002/jcc.21055},
doi = {10.1002/JCC.21055},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HuangZ09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ImLKR09,
author = {Wonpil Im and
Jinhyuk Lee and
Taehoon Kim and
Huan Rui},
title = {Novel free energy calculations to explore mechanisms and energetics
of membrane protein structure and function},
journal = {J. Comput. Chem.},
volume = {30},
number = {11},
pages = {1622--1633},
year = {2009},
url = {https://doi.org/10.1002/jcc.21320},
doi = {10.1002/JCC.21320},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ImLKR09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ImaiINK09,
author = {Yumi N. Imai and
Yoshihisa Inoue and
Isao Nakanishi and
Kazuo Kitaura},
title = {Amide-pi interactions between formamide and benzene},
journal = {J. Comput. Chem.},
volume = {30},
number = {14},
pages = {2267--2276},
year = {2009},
url = {https://doi.org/10.1002/jcc.21212},
doi = {10.1002/JCC.21212},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ImaiINK09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IoriFMC09,
author = {Federico Iori and
Rosa Di Felice and
E. Molinari and
Stefano Corni},
title = {GolP: An atomistic force-field to describe the interaction of proteins
with Au(111) surfaces in water},
journal = {J. Comput. Chem.},
volume = {30},
number = {9},
pages = {1465--1476},
year = {2009},
url = {https://doi.org/10.1002/jcc.21165},
doi = {10.1002/JCC.21165},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IoriFMC09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IshikawaIK09,
author = {Takeshi Ishikawa and
Takakazu Ishikura and
Kazuo Kuwata},
title = {Theoretical study of the prion protein based on the fragment molecular
orbital method},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2594--2601},
year = {2009},
url = {https://doi.org/10.1002/jcc.21265},
doi = {10.1002/JCC.21265},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IshikawaIK09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IwaokaKYM09,
author = {Michio Iwaoka and
Naoki Kimura and
Daisuke Yosida and
Toshiya Minezaki},
title = {The {SAAP} force field: Development of the single amino acid potentials
for 20 proteinogenic amino acids and Monte Carlo molecular simulation
for short peptides},
journal = {J. Comput. Chem.},
volume = {30},
number = {13},
pages = {2039--2055},
year = {2009},
url = {https://doi.org/10.1002/jcc.21196},
doi = {10.1002/JCC.21196},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IwaokaKYM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Jacobsen09,
author = {Heiko Jacobsen},
title = {Chemical bonding in view of electron charge density and kinetic energy
density descriptors},
journal = {J. Comput. Chem.},
volume = {30},
number = {7},
pages = {1093--1102},
year = {2009},
url = {https://doi.org/10.1002/jcc.21135},
doi = {10.1002/JCC.21135},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Jacobsen09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JezierskaP09,
author = {Aneta Jezierska and
Jaroslaw J. Panek},
title = {Investigations of an {O-H} * * * {S} hydrogen bond via Car-Parrinello
and path integral molecular dynamics},
journal = {J. Comput. Chem.},
volume = {30},
number = {8},
pages = {1241--1250},
year = {2009},
url = {https://doi.org/10.1002/jcc.21158},
doi = {10.1002/JCC.21158},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JezierskaP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JiangIK09,
author = {Yingfu Jiang and
Paul Iglinski and
Lukasz A. Kurgan},
title = {Prediction of protein folding rates from primary sequences using hybrid
sequence representation},
journal = {J. Comput. Chem.},
volume = {30},
number = {5},
pages = {772--783},
year = {2009},
url = {https://doi.org/10.1002/jcc.21096},
doi = {10.1002/JCC.21096},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JiangIK09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JiaoZDLSR09,
author = {Dian Jiao and
Jiajing Zhang and
Robert E. Duke and
Guohui Li and
Michael J. Schnieders and
Pengyu Y. Ren},
title = {Trypsin-ligand binding free energies from explicit and implicit solvent
simulations with polarizable potential},
journal = {J. Comput. Chem.},
volume = {30},
number = {11},
pages = {1701--1711},
year = {2009},
url = {https://doi.org/10.1002/jcc.21268},
doi = {10.1002/JCC.21268},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JiaoZDLSR09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Jimenez-hallaMBRS09,
author = {J. Oscar C. Jim{\'{e}}nez{-}Halla and
Eduard Matito and
Llu{\'{\i}}s Blancafort and
Juvencio Robles and
Miquel Sol{\`{a}}},
title = {Tuning aromaticity in trigonal alkaline earth metal clusters and their
alkali metal salts},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2764--2776},
year = {2009},
url = {https://doi.org/10.1002/jcc.21291},
doi = {10.1002/JCC.21291},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Jimenez-hallaMBRS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JinD09,
author = {Lin Jin and
Yi{-}Hong Ding},
title = {Stability of N\({}_{\mbox{4}}\)\({}^{\mbox{2-}}\)-based sandwich-like
energetic complexes [N\({}_{\mbox{4}}\)TiN\({}_{\mbox{4}}\)]\({}^{\mbox{2-}}\):
Effect of spins and counterions},
journal = {J. Comput. Chem.},
volume = {30},
number = {8},
pages = {1279--1289},
year = {2009},
url = {https://doi.org/10.1002/jcc.21153},
doi = {10.1002/JCC.21153},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JinD09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JirouskovaVVK09,
author = {Zuzana Jirouskov{\'{a}} and
Radka Svobodov{\'{a}} Varekov{\'{a}} and
Jakub Vanek and
Jaroslav Koca},
title = {Software news and updates electronegativity equalization method: Parameterization
and validation for organic molecules using the Merz-Kollman-Singh
charge distribution scheme},
journal = {J. Comput. Chem.},
volume = {30},
number = {7},
pages = {1174--1178},
year = {2009},
url = {https://doi.org/10.1002/jcc.21142},
doi = {10.1002/JCC.21142},
timestamp = {Thu, 23 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JirouskovaVVK09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JuHZ09,
author = {Li{-}Ping Ju and
Ke{-}Li Han and
John Z. H. Zhang},
title = {Global dynamics and transition state theories: Comparative study of
reaction rate constants for gas-phase chemical reactions},
journal = {J. Comput. Chem.},
volume = {30},
number = {2},
pages = {305--316},
year = {2009},
url = {https://doi.org/10.1002/jcc.21032},
doi = {10.1002/JCC.21032},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JuHZ09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KaminskysB09,
author = {Jakub Kaminsk{\'{y}} and
Jir{\'{\i}} Sebek and
Petr Bour},
title = {Molecular dynamics with restrictions derived from optical spectra},
journal = {J. Comput. Chem.},
volume = {30},
number = {6},
pages = {983--991},
year = {2009},
url = {https://doi.org/10.1002/jcc.21123},
doi = {10.1002/JCC.21123},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KaminskysB09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KanZY09,
author = {Wei Kan and
Hua Zhong and
Haitao Yu},
title = {Theoretical prediction regarding structural and thermodynamical characteristics
of stable CH\({}_{\mbox{3}}\)PO\({}_{\mbox{2}}\) isomers and unimolecular
decomposition mechanisms of species CH\({}_{\mbox{3}}\)P(=O)\({}_{\mbox{2}}\),
CH\({}_{\mbox{3}}\)O-P=O, and CH\({}_{\mbox{2}}\)=P(=O)OH},
journal = {J. Comput. Chem.},
volume = {30},
number = {14},
pages = {2334--2350},
year = {2009},
url = {https://doi.org/10.1002/jcc.21241},
doi = {10.1002/JCC.21241},
timestamp = {Wed, 24 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KanZY09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KangDGKM09,
author = {K. S. Kang and
James W. Davenport and
James Glimm and
David E. Keyes and
Michael McGuigan},
title = {Linear augmented Slater-type orbital method for free standing clusters},
journal = {J. Comput. Chem.},
volume = {30},
number = {8},
pages = {1185--1193},
year = {2009},
url = {https://doi.org/10.1002/jcc.21138},
doi = {10.1002/JCC.21138},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KangDGKM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KangK09,
author = {Young Kee Kang and
Nam Sook Kang},
title = {Conformational preferences of \emph{N}-methoxycarbonyl proline dipeptide},
journal = {J. Comput. Chem.},
volume = {30},
number = {7},
pages = {1116--1127},
year = {2009},
url = {https://doi.org/10.1002/jcc.21136},
doi = {10.1002/JCC.21136},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KangK09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KavathekarKGRG09,
author = {Ritwik Kavathekar and
Subodh Khire and
V. Ganesh and
Anuja P. Rahalkar and
Shridhar R. Gadre},
title = {WebMTA: {A} web-interface for \emph{ab initio} geometry optimization
of large molecules using molecular tailoring approach},
journal = {J. Comput. Chem.},
volume = {30},
number = {7},
pages = {1167--1173},
year = {2009},
url = {https://doi.org/10.1002/jcc.21132},
doi = {10.1002/JCC.21132},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KavathekarKGRG09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KepenekianRGG09,
author = {Mika{\"{e}}l Kepenekian and
Vincent Robert and
Boris Le Guennic and
Coen de Graaf},
title = {Energetics of [Fe(NCH)\({}_{\mbox{6}}\)]\({}^{\mbox{2+}}\) via {CASPT2}
calculations: {A} spin-crossover perspective},
journal = {J. Comput. Chem.},
volume = {30},
number = {14},
pages = {2327--2333},
year = {2009},
url = {https://doi.org/10.1002/jcc.21236},
doi = {10.1002/JCC.21236},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KepenekianRGG09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KikugawaAKTHNY09,
author = {Gota Kikugawa and
Rossen Apostolov and
Narutoshi Kamiya and
Makoto Taiji and
Ryutaro Himeno and
Haruki Nakamura and
Yasushige Yonezawa},
title = {Application of MDGRAPE-3, a special purpose board for molecular dynamics
simulations, to periodic biomolecular systems},
journal = {J. Comput. Chem.},
volume = {30},
number = {1},
pages = {110--118},
year = {2009},
url = {https://doi.org/10.1002/jcc.21035},
doi = {10.1002/JCC.21035},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KikugawaAKTHNY09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KimOFF09,
author = {Seonah Kim and
Anita M. Orendt and
Marta B. Ferraro and
Julio C. Facelli},
title = {Crystal structure prediction of flexible molecules using parallel
genetic algorithms with a standard force field},
journal = {J. Comput. Chem.},
volume = {30},
number = {13},
pages = {1973--1985},
year = {2009},
url = {https://doi.org/10.1002/jcc.21189},
doi = {10.1002/JCC.21189},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KimOFF09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KiyotaHFSN09,
author = {Yasuomi Kiyota and
Jun{-}Ya Hasegawa and
Kazuhiro Fujimoto and
Ben Swerts and
Hiroshi Nakatsuji},
title = {A multicore {QM/MM} approach for the geometry optimization of chromophore
aggregate in protein},
journal = {J. Comput. Chem.},
volume = {30},
number = {8},
pages = {1351--1359},
year = {2009},
url = {https://doi.org/10.1002/jcc.21156},
doi = {10.1002/JCC.21156},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KiyotaHFSN09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KnightB09,
author = {Jennifer L. Knight and
Charles L. Brooks III},
title = {lambda-Dynamics free energy simulation methods},
journal = {J. Comput. Chem.},
volume = {30},
number = {11},
pages = {1692--1700},
year = {2009},
url = {https://doi.org/10.1002/jcc.21295},
doi = {10.1002/JCC.21295},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KnightB09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KomeijiIMYN09,
author = {Yuto Komeiji and
Takeshi Ishikawa and
Yuji Mochizuki and
Hiroshi Yamataka and
Tatsuya Nakano},
title = {Fragment Molecular Orbital method-based Molecular Dynamics {(FMO-MD)}
as a simulator for chemical reactions in explicit solvation},
journal = {J. Comput. Chem.},
volume = {30},
number = {1},
pages = {40--50},
year = {2009},
url = {https://doi.org/10.1002/jcc.21025},
doi = {10.1002/JCC.21025},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KomeijiIMYN09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KonigBB09,
author = {Gerhard K{\"{o}}nig and
Stefan Bruckner and
Stefan Boresch},
title = {Unorthodox uses of Bennett's acceptance ratio method},
journal = {J. Comput. Chem.},
volume = {30},
number = {11},
pages = {1712--1718},
year = {2009},
url = {https://doi.org/10.1002/jcc.21255},
doi = {10.1002/JCC.21255},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KonigBB09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KorchowiecLMGA09,
author = {Jacek Korchowiec and
Jakub Lewandowski and
Marcin Makowski and
Feng Long Gu and
Yuriko Aoki},
title = {Elongation cutoff technique armed with quantum fast multipole method
for linear scaling},
journal = {J. Comput. Chem.},
volume = {30},
number = {15},
pages = {2515--2525},
year = {2009},
url = {https://doi.org/10.1002/jcc.21252},
doi = {10.1002/JCC.21252},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KorchowiecLMGA09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KoverBLP09,
author = {Katalin E. K{\"{o}}v{\'{e}}r and
Tam{\'{a}}s Beke and
Andr{\'{a}}s Lipt{\'{a}}k and
Andr{\'{a}}s Perczel},
title = {Combined {NMR} three-bond scalar coupling measurements and {QM} calculations
to calculate OH-rotamer equilibrium of polyalcohols},
journal = {J. Comput. Chem.},
volume = {30},
number = {4},
pages = {540--550},
year = {2009},
url = {https://doi.org/10.1002/jcc.21084},
doi = {10.1002/JCC.21084},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KoverBLP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Kristyan09,
author = {S{\'{a}}ndor Kristy{\'{a}}n},
title = {Interesting properties of Thomas-Fermi kinetic and Parr electron-electron-repulsion
{DFT} energy functional generated compact one-electron density approximation
for ground-state electronic energy of molecular systems},
journal = {J. Comput. Chem.},
volume = {30},
number = {9},
pages = {1445--1453},
year = {2009},
url = {https://doi.org/10.1002/jcc.21161},
doi = {10.1002/JCC.21161},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Kristyan09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Kritayakornupong09,
author = {Chinapong Kritayakornupong},
title = {Structural and dynamical properties of the V\({}^{\mbox{3+}}\) ion
in dilute aqueous solution: An \emph{ab initio} {QM/MM} molecular
dynamics simulation},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2777--2783},
year = {2009},
url = {https://doi.org/10.1002/jcc.21278},
doi = {10.1002/JCC.21278},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Kritayakornupong09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LamsabhiMGPTY09,
author = {Al Mokhtar Lamsabhi and
Otilia M{\'{o}} and
Soledad Guti{\'{e}}rrez{-}Oliva and
Patricia P{\'{e}}rez and
Alejandro Toro{-}Labb{\'{e}} and
Manuel Y{\'{a}}{\~{n}}ez},
title = {The mechanism of double proton transfer in dimers of uracil and 2-thiouracil
- The reaction force perspective},
journal = {J. Comput. Chem.},
volume = {30},
number = {3},
pages = {389--398},
year = {2009},
url = {https://doi.org/10.1002/jcc.21064},
doi = {10.1002/JCC.21064},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LamsabhiMGPTY09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Lee09,
author = {Gab{-}Yong Lee},
title = {Substituent effect on electron affinity, gas-phase basicity, and structure
of monosubstituted propynyl radicals and their anions: {A} theoretical
study},
journal = {J. Comput. Chem.},
volume = {30},
number = {14},
pages = {2181--2186},
year = {2009},
url = {https://doi.org/10.1002/jcc.21216},
doi = {10.1002/JCC.21216},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Lee09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeeHI09,
author = {Jinhyuk Lee and
Sihyun Ham and
Wonpil Im},
title = {Beta-hairpin restraint potentials for calculations of potentials of
mean force as a function of beta-hairpin tilt, rotation, and distance},
journal = {J. Comput. Chem.},
volume = {30},
number = {8},
pages = {1334--1343},
year = {2009},
url = {https://doi.org/10.1002/jcc.21154},
doi = {10.1002/JCC.21154},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeeHI09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeeMCD09,
author = {Edmond P. F. Lee and
Daniel K. W. Mok and
Foo{-}Tim Chau and
John M. Dyke},
title = {A combined \emph{ab initio} and Franck-Condon factor simulation study
on the photodetachment spectrum of ScO\({}_{\mbox{2}}\)\({}^{\mbox{-}}\)},
journal = {J. Comput. Chem.},
volume = {30},
number = {3},
pages = {337--345},
year = {2009},
url = {https://doi.org/10.1002/jcc.21059},
doi = {10.1002/JCC.21059},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeeMCD09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeongCC09,
author = {Max K. Leong and
Yen{-}Ming Chen and
Tzu{-}Hsien Chen},
title = {Prediction of human cytochrome {P450} 2B6-substrate interactions using
hierarchical support vector regression approach},
journal = {J. Comput. Chem.},
volume = {30},
number = {12},
pages = {1899--1909},
year = {2009},
url = {https://doi.org/10.1002/jcc.21190},
doi = {10.1002/JCC.21190},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeongCC09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiGBHS09,
author = {Ji{-}Lai Li and
Cai{-}Yun Geng and
Yuxiang Bu and
Xu{-}Ri Huang and
Chia{-}Chung Sun},
title = {Conformational transition pathway in the allosteric process of calcium-induced
recoverin: Molecular dynamics simulations},
journal = {J. Comput. Chem.},
volume = {30},
number = {7},
pages = {1135--1145},
year = {2009},
url = {https://doi.org/10.1002/jcc.21144},
doi = {10.1002/JCC.21144},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiGBHS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiXWLLLY09,
author = {Shuyan Li and
Lili Xi and
Chengqi Wang and
Jiazhong Li and
Beilei Lei and
Huanxiang Liu and
Xiaojun Yao},
title = {A novel method for protein-ligand binding affinity prediction and
the related descriptors exploration},
journal = {J. Comput. Chem.},
volume = {30},
number = {6},
pages = {900--909},
year = {2009},
url = {https://doi.org/10.1002/jcc.21078},
doi = {10.1002/JCC.21078},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiXWLLLY09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiZZC09,
author = {Huaiyong Li and
Siyuan Zhang and
Shihong Zhou and
Xueqiang Cao},
title = {Investigation of chemical bond characteristics, thermal expansion
coefficients and bulk moduli of alpha-R\({}_{\mbox{2}}\)MoO\({}_{\mbox{6}}\)
and R\({}_{\mbox{2}}\)Mo\({}_{\mbox{2}}\)O\({}_{\mbox{7}}\) {(R} =
rare earths) by using a dielectric chemical bond method},
journal = {J. Comput. Chem.},
volume = {30},
number = {12},
pages = {1892--1898},
year = {2009},
url = {https://doi.org/10.1002/jcc.21193},
doi = {10.1002/JCC.21193},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiZZC09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiaoCSZ09,
author = {Bo Liao and
Weiyang Chen and
Xingming Sun and
Wen Zhu},
title = {A binary coding method of {RNA} secondary structure and its application},
journal = {J. Comput. Chem.},
volume = {30},
number = {14},
pages = {2205--2212},
year = {2009},
url = {https://doi.org/10.1002/jcc.21227},
doi = {10.1002/JCC.21227},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiaoCSZ09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiegeoisC09,
author = {Vincent Li{\'{e}}geois and
Beno{\^{\i}}t Champagne},
title = {Vibrational Raman optical activity of pi-conjugated helical systems:
Hexahelicene and heterohelicenes},
journal = {J. Comput. Chem.},
volume = {30},
number = {8},
pages = {1261--1278},
year = {2009},
url = {https://doi.org/10.1002/jcc.21151},
doi = {10.1002/JCC.21151},
timestamp = {Thu, 18 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiegeoisC09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LinWZ09,
author = {Jian Lin and
Kechen Wu and
Mingxin Zhang},
title = {A new hybrid {DFT} approach to electronic excitation and first hyperpolarizabilities
of transition metal complexes},
journal = {J. Comput. Chem.},
volume = {30},
number = {13},
pages = {2056--2063},
year = {2009},
url = {https://doi.org/10.1002/jcc.21200},
doi = {10.1002/JCC.21200},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LinWZ09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuDLSS09,
author = {Yufang Liu and
Junxia Ding and
Ruiqiong Liu and
Deheng Shi and
Jinfeng Sun},
title = {Time-dependent density functional theory study on the electronic excited-state
geometric structure, infrared spectra, and hydrogen bonding of a doubly
hydrogen-bonded complex},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2723--2727},
year = {2009},
url = {https://doi.org/10.1002/jcc.21297},
doi = {10.1002/JCC.21297},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuDLSS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuLZL09,
author = {Cun{-}Xi Liu and
Ze{-}Rong Li and
Chong{-}Wen Zhou and
Xiang{-}Yuan Li},
title = {Accurate prediction of thermodynamic properties of alkyl peroxides
by combining density functional theory calculation with least-square
calibration},
journal = {J. Comput. Chem.},
volume = {30},
number = {7},
pages = {1007--1015},
year = {2009},
url = {https://doi.org/10.1002/jcc.21122},
doi = {10.1002/JCC.21122},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LiuLZL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuWYLGLS09,
author = {Hong{-}Xia Liu and
Ying Wang and
Lei Yang and
Jing{-}Yao Liu and
Hong Gao and
Ze{-}Sheng Li and
Chia{-}Chung Sun},
title = {CH\({}_{\mbox{3}}\)NHNH\({}_{\mbox{2}}\) + {OH} reaction: Mechanism
and dynamics studies},
journal = {J. Comput. Chem.},
volume = {30},
number = {14},
pages = {2194--2204},
year = {2009},
url = {https://doi.org/10.1002/jcc.21228},
doi = {10.1002/JCC.21228},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuWYLGLS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LokshaMHNS09,
author = {Ilya V. Loksha and
James R. Maiolo III and
Cheng W. Hong and
Albert H. Ng and
Christopher D. Snow},
title = {{SHARPEN} - Systematic Hierarchical Algorithms for Rotamers and Proteins
on an Extended Network},
journal = {J. Comput. Chem.},
volume = {30},
number = {6},
pages = {999--1005},
year = {2009},
url = {https://doi.org/10.1002/jcc.21204},
doi = {10.1002/JCC.21204},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LokshaMHNS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LopesLM09,
author = {Pedro E. M. Lopes and
Guillaume Lamoureux and
Alexander D. MacKerell Jr.},
title = {Polarizable empirical force field for nitrogen-containing heteroaromatic
compounds based on the classical Drude oscillator},
journal = {J. Comput. Chem.},
volume = {30},
number = {12},
pages = {1821--1838},
year = {2009},
url = {https://doi.org/10.1002/jcc.21183},
doi = {10.1002/JCC.21183},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LopesLM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Lopez-MartinezRFMG09,
author = {Erika Ivonne L{\'{o}}pez{-}Mart{\'{\i}}nez and
Luz Mar{\'{\i}}a Rodr{\'{\i}}guez{-}Valdez and
Norma Flores{-}Holgu{\'{\i}}n and
Alfredo M{\'{a}}rquez{-}Lucero and
Daniel Glossman{-}Mitnik},
title = {Theoretical study of electronic properties of organic photovoltaic
materials},
journal = {J. Comput. Chem.},
volume = {30},
number = {7},
pages = {1027--1037},
year = {2009},
url = {https://doi.org/10.1002/jcc.21126},
doi = {10.1002/JCC.21126},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Lopez-MartinezRFMG09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Lu09,
author = {Shih{-}I Lu},
title = {Gibbs energy of activation for thermal isomerization of (1Z)-acetaldehyde
hydrazone and (1Z)-acetaldehyde N, N-dimethylhydrazone by Gaussian-4
theory and {CCSD(T)/CBS} computations},
journal = {J. Comput. Chem.},
volume = {30},
number = {14},
pages = {2176--2180},
year = {2009},
url = {https://doi.org/10.1002/jcc.21217},
doi = {10.1002/JCC.21217},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Lu09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LuZFZJY09,
author = {Yun{-}Xiang Lu and
Jian{-}Wei Zou and
Ji{-}Cai Fan and
Wen{-}Na Zhao and
Yong{-}Jun Jiang and
Qing{-}Sen Yu},
title = {\emph{Ab initio} calculations on halogen-bonded complexes and comparison
with density functional methods},
journal = {J. Comput. Chem.},
volume = {30},
number = {5},
pages = {725--732},
year = {2009},
url = {https://doi.org/10.1002/jcc.21094},
doi = {10.1002/JCC.21094},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LuZFZJY09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LuderLWNPP09,
author = {Kai L{\"{u}}der and
Lennart Lindfors and
Jan Westergren and
Sture Nordholm and
Rasmus A. X. Persson and
Mikaela Pedersen},
title = {\emph{In silico} prediction of drug solubility: 4. Will simple potentials
suffice?},
journal = {J. Comput. Chem.},
volume = {30},
number = {12},
pages = {1859--1871},
year = {2009},
url = {https://doi.org/10.1002/jcc.21173},
doi = {10.1002/JCC.21173},
timestamp = {Thu, 12 Nov 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LuderLWNPP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LuoMO09,
author = {Yi Luo and
Satoshi Maeda and
Koichi Ohno},
title = {Automated exploration of stable isomers of H\({}^{\mbox{+}}\)(H\({}_{\mbox{2}}\)O)\emph{\({}_{\mbox{n}}\)}
(\emph{n} = 5-7) via \emph{ab initio} calculations: An application
of the anharmonic downward distortion following algorithm},
journal = {J. Comput. Chem.},
volume = {30},
number = {6},
pages = {952--961},
year = {2009},
url = {https://doi.org/10.1002/jcc.21117},
doi = {10.1002/JCC.21117},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LuoMO09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LuttmannEVHROJFP09,
author = {Edgar Luttmann and
Daniel L. Ensign and
Vaidyanathan Vishal and
Mike Houston and
Noam Rimon and
Jeppe {\O}land and
Guha Jayachandran and
Mark S. Friedrichs and
Vijay S. Pande},
title = {Accelerating molecular dynamic simulation on the cell processor and
Playstation 3},
journal = {J. Comput. Chem.},
volume = {30},
number = {2},
pages = {268--274},
year = {2009},
url = {https://doi.org/10.1002/jcc.21054},
doi = {10.1002/JCC.21054},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LuttmannEVHROJFP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MartiR09,
author = {Konrad H. Marti and
Markus Reiher},
title = {Haptic quantum chemistry},
journal = {J. Comput. Chem.},
volume = {30},
number = {13},
pages = {2010--2020},
year = {2009},
url = {https://doi.org/10.1002/jcc.21201},
doi = {10.1002/JCC.21201},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MartiR09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MartinBP09,
author = {Jason Martin and
Jon Baker and
Peter Pulay},
title = {Comments on the molecular geometry of ferrocene: The dangers of using
quantum chemistry programs as black boxes},
journal = {J. Comput. Chem.},
volume = {30},
number = {6},
pages = {881--883},
year = {2009},
url = {https://doi.org/10.1002/jcc.21106},
doi = {10.1002/JCC.21106},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MartinBP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MartinezABM09,
author = {Leandro Mart{\'{\i}}nez and
Ricardo Andrade and
Ernesto G. Birgin and
Jos{\'{e}} Mario Mart{\'{\i}}nez},
title = {{PACKMOL:} {A} package for building initial configurations for molecular
dynamics simulations},
journal = {J. Comput. Chem.},
volume = {30},
number = {13},
pages = {2157--2164},
year = {2009},
url = {https://doi.org/10.1002/jcc.21224},
doi = {10.1002/JCC.21224},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/MartinezABM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MazurW09,
author = {Grzegorz Mazur and
Radoslaw Wlodarczyk},
title = {Application of the dressed time-dependent density functional theory
for the excited states of linear polyenes},
journal = {J. Comput. Chem.},
volume = {30},
number = {5},
pages = {811--817},
year = {2009},
url = {https://doi.org/10.1002/jcc.21102},
doi = {10.1002/JCC.21102},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MazurW09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MediavillaTB09,
author = {C. Mediavilla and
Jos{\'{e}} Tortajada and
V. G. Baonza},
title = {Modeling high pressure reactivity in unsaturated systems: Application
to dimethylacetylene},
journal = {J. Comput. Chem.},
volume = {30},
number = {3},
pages = {415--422},
year = {2009},
url = {https://doi.org/10.1002/jcc.21068},
doi = {10.1002/JCC.21068},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MediavillaTB09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MeinkeH09,
author = {Jan H. Meinke and
Ulrich H. E. Hansmann},
title = {Free-energy-driven folding and thermodynamics of the 67-residue protein
GS-alpha\({}_{\mbox{3}}\)W - {A} large-scale Monte Carlo study},
journal = {J. Comput. Chem.},
volume = {30},
number = {11},
pages = {1642--1648},
year = {2009},
url = {https://doi.org/10.1002/jcc.21321},
doi = {10.1002/JCC.21321},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MeinkeH09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MiaoO09,
author = {Yinglong Miao and
Peter J. Ortoleva},
title = {Molecular dynamics/order parameter extrapolation for bionanosystem
simulations},
journal = {J. Comput. Chem.},
volume = {30},
number = {3},
pages = {423--437},
year = {2009},
url = {https://doi.org/10.1002/jcc.21071},
doi = {10.1002/JCC.21071},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MiaoO09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MitraRS09,
author = {Indrani Mitra and
Kunal Roy and
Achintya Saha},
title = {{QSAR} of antilipid peroxidative activity of substituted benzodioxoles
using chemometric tools},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2712--2722},
year = {2009},
url = {https://doi.org/10.1002/jcc.21298},
doi = {10.1002/JCC.21298},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MitraRS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MiuraA09,
author = {Masanori Miura and
Yuriko Aoki},
title = {\emph{Ab initio} theory for treating local electron excitations in
molecules and its performance for computing optical properties},
journal = {J. Comput. Chem.},
volume = {30},
number = {14},
pages = {2213--2230},
year = {2009},
url = {https://doi.org/10.1002/jcc.21206},
doi = {10.1002/JCC.21206},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MiuraA09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MorrisHLSBGO09,
author = {Garrett M. Morris and
Ruth Huey and
William Lindstrom and
Michel F. Sanner and
Richard K. Belew and
David S. Goodsell and
Arthur J. Olson},
title = {AutoDock4 and AutoDockTools4: Automated docking with selective receptor
flexibility},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2785--2791},
year = {2009},
url = {https://doi.org/10.1002/jcc.21256},
doi = {10.1002/JCC.21256},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MorrisHLSBGO09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NakamuraYKWKEHT09,
author = {Takashi Nakamura and
Azusa Yamaguchi and
Hirotaka Kondo and
Hirofumi Watanabe and
Tatsuo Kurihara and
Nobuyoshi Esaki and
Shuichi Hirono and
Shigenori Tanaka},
title = {Roles of {K151} and {D180} in L-2-haloacid dehalogenase from \emph{Pseudomonas}
sp. {YL:} Analysis by molecular dynamics and \emph{ab initio} fragment
molecular orbital calculations},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2625--2634},
year = {2009},
url = {https://doi.org/10.1002/jcc.21273},
doi = {10.1002/JCC.21273},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NakamuraYKWKEHT09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NakataTH09,
author = {Ayako Nakata and
Takao Tsuneda and
Kimihiko Hirao},
title = {Modified regional self-interaction corrected time-dependent density
functional theory for core excited-state calculations},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2583--2593},
year = {2009},
url = {https://doi.org/10.1002/jcc.21262},
doi = {10.1002/JCC.21262},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NakataTH09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NarumiYTH09,
author = {Tetsu Narumi and
Kenji Yasuoka and
Makoto Taiji and
Siegfried H{\"{o}}finger},
title = {Current performance gains from utilizing the {GPU} or the {ASIC} {MDGRAPE-3}
within an enhanced Poisson Boltzmann approach},
journal = {J. Comput. Chem.},
volume = {30},
number = {14},
pages = {2351--2357},
year = {2009},
url = {https://doi.org/10.1002/jcc.21257},
doi = {10.1002/JCC.21257},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NarumiYTH09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Nilsson09,
author = {Lennart Nilsson},
title = {Efficient table lookup without inverse square roots for calculation
of pair wise atomic interactions in classical simulations},
journal = {J. Comput. Chem.},
volume = {30},
number = {9},
pages = {1490--1498},
year = {2009},
url = {https://doi.org/10.1002/jcc.21169},
doi = {10.1002/JCC.21169},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Nilsson09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NiuLLGFLC09,
author = {Bing Niu and
Lin Lu and
Liang Liu and
Tian Hong Gu and
Kai{-}Yan Feng and
Wen{-}Cong Lu and
Yu{-}Dong Cai},
title = {{HIV-1} protease cleavage site prediction based on amino acid property},
journal = {J. Comput. Chem.},
volume = {30},
number = {1},
pages = {33--39},
year = {2009},
url = {https://doi.org/10.1002/jcc.21024},
doi = {10.1002/JCC.21024},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NiuLLGFLC09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OberhoferD09,
author = {Harald Oberhofer and
Christoph Dellago},
title = {Efficient extraction of free energy profiles from nonequilibrium experiments},
journal = {J. Comput. Chem.},
volume = {30},
number = {11},
pages = {1726--1736},
year = {2009},
url = {https://doi.org/10.1002/jcc.21290},
doi = {10.1002/JCC.21290},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OberhoferD09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OdaYH09,
author = {Akifumi Oda and
Noriyuki Yamaotsu and
Shuichi Hirono},
title = {Evaluation of the searching abilities of {HBOP} and {HBSITE} for binding
pocket detection},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2728--2737},
year = {2009},
url = {https://doi.org/10.1002/jcc.21299},
doi = {10.1002/JCC.21299},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OdaYH09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OkamotoYKTTT09,
author = {Hajime Okamoto and
Tetsuo Yamada and
Shuichiro Kihara and
Kazumasa Takechi and
Hiroyuki Takagi and
Kyozaburo Takeda},
title = {Conformational transitions of cyclic D, L-peptides},
journal = {J. Comput. Chem.},
volume = {30},
number = {6},
pages = {962--973},
year = {2009},
url = {https://doi.org/10.1002/jcc.21110},
doi = {10.1002/JCC.21110},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OkamotoYKTTT09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OmoriFIK09,
author = {Satoshi Omori and
Sotaro Fuchigami and
Mitsunori Ikeguchi and
Akinori Kidera},
title = {Linear response theory in dihedral angle space for protein structural
change upon ligand binding},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2602--2608},
year = {2009},
url = {https://doi.org/10.1002/jcc.21269},
doi = {10.1002/JCC.21269},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OmoriFIK09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Oostenbrink09,
author = {Chris Oostenbrink},
title = {Efficient free energy calculations on small molecule host-guest systems
- {A} combined linear interaction energy/one-step perturbation approach},
journal = {J. Comput. Chem.},
volume = {30},
number = {2},
pages = {212--221},
year = {2009},
url = {https://doi.org/10.1002/jcc.21116},
doi = {10.1002/JCC.21116},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Oostenbrink09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OtteBT09,
author = {Nikolaj Otte and
Marco Bocola and
Walter Thiel},
title = {Force-field parameters for the simulation of tetrahedral intermediates
of serine hydrolases},
journal = {J. Comput. Chem.},
volume = {30},
number = {1},
pages = {154--162},
year = {2009},
url = {https://doi.org/10.1002/jcc.21037},
doi = {10.1002/JCC.21037},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OtteBT09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PaciosCMG09,
author = {Luis Fern{\'{a}}ndez Pacios and
V{\'{\i}}ctor M. Campos and
Irene Merino and
Luis G{\'{o}}mez},
title = {Structures and thermodynamics of biphenyl dihydrodiol stereoisomers
and their metabolites in the enzymatic degradation of arene xenobiotics},
journal = {J. Comput. Chem.},
volume = {30},
number = {15},
pages = {2420--2432},
year = {2009},
url = {https://doi.org/10.1002/jcc.21248},
doi = {10.1002/JCC.21248},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PaciosCMG09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PatraS09,
author = {Jagdish Chandra Patra and
Onkar Singh},
title = {Artificial neural networks-based approach to design ARIs using {QSAR}
for diabetes mellitus},
journal = {J. Comput. Chem.},
volume = {30},
number = {15},
pages = {2494--2508},
year = {2009},
url = {https://doi.org/10.1002/jcc.21240},
doi = {10.1002/JCC.21240},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PatraS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PendasBF09,
author = {{\'{A}}ngel Mart{\'{\i}}n Pend{\'{a}}s and
M. A. Blanco and
Evelio Francisco},
title = {Steric repulsions, rotation barriers, and stereoelectronic effects:
{A} real space perspective},
journal = {J. Comput. Chem.},
volume = {30},
number = {1},
pages = {98--109},
year = {2009},
url = {https://doi.org/10.1002/jcc.21034},
doi = {10.1002/JCC.21034},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PendasBF09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PerioleATMP09,
author = {Xavier Periole and
Lucy R. Allen and
Kamil Tamiola and
Alan E. Mark and
Emanuele Paci},
title = {Probing the free energy landscape of the {FBP28WW} domain using multiple
techniques},
journal = {J. Comput. Chem.},
volume = {30},
number = {7},
pages = {1059--1068},
year = {2009},
url = {https://doi.org/10.1002/jcc.21128},
doi = {10.1002/JCC.21128},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PerioleATMP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PetridisS09,
author = {Loukas Petridis and
Jeremy C. Smith},
title = {A molecular mechanics force field for lignin},
journal = {J. Comput. Chem.},
volume = {30},
number = {3},
pages = {457--467},
year = {2009},
url = {https://doi.org/10.1002/jcc.21075},
doi = {10.1002/JCC.21075},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PetridisS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PirisU09,
author = {Mario Piris and
Jesus M. Ugalde},
title = {Iterative diagonalization for orbital optimization in natural orbital
functional theory},
journal = {J. Comput. Chem.},
volume = {30},
number = {13},
pages = {2078--2086},
year = {2009},
url = {https://doi.org/10.1002/jcc.21225},
doi = {10.1002/JCC.21225},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PirisU09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PoaterSCPSCW09,
author = {Albert Poater and
Ana Gallegos Saliner and
Ramon Carb{\'{o}}{-}Dorca and
Jordi Poater and
Miquel Sol{\`{a}} and
Luigi Cavallo and
Andrew P. Worth},
title = {Modeling the structure-property relationships of nanoneedles: {A}
journey toward nanomedicine},
journal = {J. Comput. Chem.},
volume = {30},
number = {2},
pages = {275--284},
year = {2009},
url = {https://doi.org/10.1002/jcc.21041},
doi = {10.1002/JCC.21041},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PoaterSCPSCW09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/QiuLHL09,
author = {Jian{-}Ding Qiu and
San{-}Hua Luo and
Jian{-}Hua Huang and
Ru{-}Ping Liang},
title = {Using support vector machines for prediction of protein structural
classes based on discrete wavelet transform},
journal = {J. Comput. Chem.},
volume = {30},
number = {8},
pages = {1344--1350},
year = {2009},
url = {https://doi.org/10.1002/jcc.21115},
doi = {10.1002/JCC.21115},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/QiuLHL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/QueyroyNF09,
author = {S{\'{e}}verine Queyroy and
Haruki Nakamura and
Ikuo Fukuda},
title = {Numerical examination of the extended phase-space volume-preserving
integrator by the Nos{\'{e}}-Hoover molecular dynamics equations},
journal = {J. Comput. Chem.},
volume = {30},
number = {12},
pages = {1799--1815},
year = {2009},
url = {https://doi.org/10.1002/jcc.21181},
doi = {10.1002/JCC.21181},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/QueyroyNF09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Ramirez-AnguitaGL09,
author = {Juan Manuel Ram{\'{\i}}rez{-}Anguita and
{\`{A}}ngels Gonz{\'{a}}lez{-}Lafont and
Jos{\'{e}} M. Lluch},
title = {Formation pathways of {DMSO} from {DMS-OH} in the presence of O\({}_{\mbox{2}}\)
and NO\({}_{\mbox{x}}\): {A} theoretical study},
journal = {J. Comput. Chem.},
volume = {30},
number = {2},
pages = {173--182},
year = {2009},
url = {https://doi.org/10.1002/jcc.21049},
doi = {10.1002/JCC.21049},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Ramirez-AnguitaGL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Ramirez-AnguitaGL09a,
author = {Juan Manuel Ram{\'{\i}}rez{-}Anguita and
{\`{A}}ngels Gonz{\'{a}}lez{-}Lafont and
Jos{\'{e}} M. Lluch},
title = {Formation pathways of DMSO\({}_{\mbox{2}}\) in the addition channel
of the OH-initiated {DMS} oxidation: {A} theoretical study},
journal = {J. Comput. Chem.},
volume = {30},
number = {9},
pages = {1477--1489},
year = {2009},
url = {https://doi.org/10.1002/jcc.21168},
doi = {10.1002/JCC.21168},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Ramirez-AnguitaGL09a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RemmertP09,
author = {Sarah Remmert and
Carol A. Parish},
title = {Energetic analyses of chair and boat conformations of maleimide substituted
cyclohexane derivatives},
journal = {J. Comput. Chem.},
volume = {30},
number = {6},
pages = {992--998},
year = {2009},
url = {https://doi.org/10.1002/jcc.21125},
doi = {10.1002/JCC.21125},
timestamp = {Sat, 14 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/RemmertP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RenY09,
author = {Yi Ren and
Hiroshi Yamataka},
title = {Does alpha-effect exist in {E2} reactions? {A} {G2(+)} investigation},
journal = {J. Comput. Chem.},
volume = {30},
number = {3},
pages = {358--365},
year = {2009},
url = {https://doi.org/10.1002/jcc.21061},
doi = {10.1002/JCC.21061},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RenY09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Rey-StolleER09,
author = {M. Fernanda Rey{-}Stolle and
Marta Enciso and
Antonio Rey},
title = {Topology-based models and {NMR} structures in protein folding simulations},
journal = {J. Comput. Chem.},
volume = {30},
number = {8},
pages = {1212--1219},
year = {2009},
url = {https://doi.org/10.1002/jcc.21149},
doi = {10.1002/JCC.21149},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Rey-StolleER09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RiveroLMI09,
author = {Pablo Rivero and
Christoph Loschen and
Ib{\'{e}}rio de Pinho Ribeiro Moreira and
Francesc Illas},
title = {Performance of plane-wave-based LDA+\emph{U} and GGA+\emph{U} approaches
to describe magnetic coupling in molecular systems},
journal = {J. Comput. Chem.},
volume = {30},
number = {14},
pages = {2316--2326},
year = {2009},
url = {https://doi.org/10.1002/jcc.21221},
doi = {10.1002/JCC.21221},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RiveroLMI09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RodriguezKASVM09,
author = {Juan I. Rodr{\'{\i}}guez and
Andreas M. K{\"{o}}ster and
Paul W. Ayers and
Ana Santos{-}Valle and
Alberto Vela and
Gabriel Merino},
title = {An efficient grid-based scheme to compute {QTAIM} atomic properties
without explicit calculation of zero-flux surfaces},
journal = {J. Comput. Chem.},
volume = {30},
number = {7},
pages = {1082--1092},
year = {2009},
url = {https://doi.org/10.1002/jcc.21134},
doi = {10.1002/JCC.21134},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RodriguezKASVM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RohrigGZM09,
author = {Ute F. R{\"{o}}hrig and
Aur{\'{e}}lien Grosdidier and
Vincent Zoete and
Olivier Michielin},
title = {Docking to heme proteins},
journal = {J. Comput. Chem.},
volume = {30},
number = {14},
pages = {2305--2315},
year = {2009},
url = {https://doi.org/10.1002/jcc.21244},
doi = {10.1002/JCC.21244},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RohrigGZM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RostaWBH09,
author = {Edina Rosta and
H. Lee Woodcock III and
Bernard R. Brooks and
Gerhard Hummer},
title = {Artificial reaction coordinate "tunneling" in free-energy calculations:
The catalytic reaction of RNase {H}},
journal = {J. Comput. Chem.},
volume = {30},
number = {11},
pages = {1634--1641},
year = {2009},
url = {https://doi.org/10.1002/jcc.21312},
doi = {10.1002/JCC.21312},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RostaWBH09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RubenssonRS09,
author = {Emanuel H. Rubensson and
Elias Rudberg and
Pawel Salek},
title = {Truncation of small matrix elements based on the Euclidean norm for
blocked data structures},
journal = {J. Comput. Chem.},
volume = {30},
number = {6},
pages = {974--977},
year = {2009},
url = {https://doi.org/10.1002/jcc.21120},
doi = {10.1002/JCC.21120},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RubenssonRS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RuppSS09,
author = {Matthias Rupp and
Petra Schneider and
Gisbert Schneider},
title = {Distance phenomena in high-dimensional chemical descriptor spaces:
Consequences for similarity-based approaches},
journal = {J. Comput. Chem.},
volume = {30},
number = {14},
pages = {2285--2296},
year = {2009},
url = {https://doi.org/10.1002/jcc.21218},
doi = {10.1002/JCC.21218},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RuppSS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RurainskiHL09,
author = {Alexander Rurainski and
Andreas Hildebrandt and
Hans{-}Peter Lenhof},
title = {A consensus line search algorithm for molecular potential energy functions},
journal = {J. Comput. Chem.},
volume = {30},
number = {9},
pages = {1499--1509},
year = {2009},
url = {https://doi.org/10.1002/jcc.21175},
doi = {10.1002/JCC.21175},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RurainskiHL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SaitoO09,
author = {Minoru Saito and
Isao Okazaki},
title = {Force-field parameters of the Psi and Phi around glycosidic bonds
to oxygen and sulfur atoms},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2656--2665},
year = {2009},
url = {https://doi.org/10.1002/jcc.21245},
doi = {10.1002/JCC.21245},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SaitoO09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SakharovL09,
author = {Dmitri V. Sakharov and
Carmay Lim},
title = {Force fields including charge transfer and local polarization effects:
Application to proteins containing multi/heavy metal ions},
journal = {J. Comput. Chem.},
volume = {30},
number = {2},
pages = {191--202},
year = {2009},
url = {https://doi.org/10.1002/jcc.21048},
doi = {10.1002/JCC.21048},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SakharovL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SakurabaK09,
author = {Shun Sakuraba and
Akio Kitao},
title = {Multiple Markov transition matrix method: Obtaining the stationary
probability distribution from multiple simulations},
journal = {J. Comput. Chem.},
volume = {30},
number = {12},
pages = {1850--1858},
year = {2009},
url = {https://doi.org/10.1002/jcc.21186},
doi = {10.1002/JCC.21186},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SakurabaK09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SalisburgDLSK09,
author = {Amanda M. Salisburg and
Ashley L. Deline and
Katrina W. Lexa and
George C. Shields and
Karl N. Kirschner},
title = {Ramachandran-type plots for glycosidic linkages: Examples from molecular
dynamic simulations using the Glycam06 force field},
journal = {J. Comput. Chem.},
volume = {30},
number = {6},
pages = {910--921},
year = {2009},
url = {https://doi.org/10.1002/jcc.21099},
doi = {10.1002/JCC.21099},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SalisburgDLSK09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SandbergH09,
author = {Thomas Sandberg and
Matti Hotokka},
title = {Conformational analysis of hydroxymatairesinol in aqueous solution
with molecular dynamics},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2666--2673},
year = {2009},
url = {https://doi.org/10.1002/jcc.21293},
doi = {10.1002/JCC.21293},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SandbergH09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SapreGPS09,
author = {Nitin S. Sapre and
Swagata Gupta and
Nilanjana Pancholi and
Neelima Sapre},
title = {A group center overlap based approach for "3D QSAR" studies on {TIBO}
derivatives},
journal = {J. Comput. Chem.},
volume = {30},
number = {6},
pages = {922--933},
year = {2009},
url = {https://doi.org/10.1002/jcc.21114},
doi = {10.1002/JCC.21114},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SapreGPS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchwobelEKS09,
author = {Johannes Schw{\"{o}}bel and
Ralf{-}Uwe Ebert and
Ralph K{\"{u}}hne and
Gerrit Sch{\"{u}}{\"{u}}rmann},
title = {Modeling the {H} bond donor strength of -OH, -NH, and -CH sites by
local molecular parameters},
journal = {J. Comput. Chem.},
volume = {30},
number = {9},
pages = {1454--1464},
year = {2009},
url = {https://doi.org/10.1002/jcc.21166},
doi = {10.1002/JCC.21166},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchwobelEKS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SeeligerG09,
author = {Daniel Seeliger and
Bert L. de Groot},
title = {tCONCOORD-GUI: Visually supported conformational sampling of bioactive
molecules},
journal = {J. Comput. Chem.},
volume = {30},
number = {7},
pages = {1160--1166},
year = {2009},
url = {https://doi.org/10.1002/jcc.21127},
doi = {10.1002/JCC.21127},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SeeligerG09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SgrignaniBGCCG09,
author = {Jacopo Sgrignani and
Claudia Bonaccini and
Giovanni Grazioso and
Matteo Chioccioli and
Andrea Cavalli and
Paola Gratteri},
title = {Insights into docking and scoring neuronal alpha4beta2 nicotinic receptor
agonists using molecular dynamics simulations and {QM/MM} calculations},
journal = {J. Comput. Chem.},
volume = {30},
number = {15},
pages = {2443--2454},
year = {2009},
url = {https://doi.org/10.1002/jcc.21251},
doi = {10.1002/JCC.21251},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SgrignaniBGCCG09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SherrillSSMHWG09,
author = {C. David Sherrill and
Bobby G. Sumpter and
Mutasem O. Sinnokrot and
Michael S. Marshall and
Edward G. Hohenstein and
Ross C. Walker and
Ian R. Gould},
title = {Assessment of standard force field models against high-quality \emph{ab
initio} potential curves for prototypes of pi-pi, CH/pi, and SH/pi
interactions},
journal = {J. Comput. Chem.},
volume = {30},
number = {14},
pages = {2187--2193},
year = {2009},
url = {https://doi.org/10.1002/jcc.21226},
doi = {10.1002/JCC.21226},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SherrillSSMHWG09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShienLCHHHWH09,
author = {Dray{-}Ming Shien and
Tzong{-}Yi Lee and
Wen{-}Chi Chang and
Justin Bo{-}Kai Hsu and
Jorng{-}Tzong Horng and
Po{-}Chiang Hsu and
Ting{-}Yuan Wang and
Hsien{-}Da Huang},
title = {Incorporating structural characteristics for identification of protein
methylation sites},
journal = {J. Comput. Chem.},
volume = {30},
number = {9},
pages = {1532--1543},
year = {2009},
url = {https://doi.org/10.1002/jcc.21232},
doi = {10.1002/JCC.21232},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShienLCHHHWH09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShyuY09,
author = {Conrad Shyu and
F. Marty Ytreberg},
title = {Reducing the bias and uncertainty of free energy estimates by using
regression to fit thermodynamic integration data},
journal = {J. Comput. Chem.},
volume = {30},
number = {14},
pages = {2297--2304},
year = {2009},
url = {https://doi.org/10.1002/jcc.21231},
doi = {10.1002/JCC.21231},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShyuY09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SimpsonBG09,
author = {Darren J. Simpson and
Thomas Bredow and
Andrea R. Gerson},
title = {{MSINDO} study of acid promoted dissolution of planar MgO and NiO
surfaces},
journal = {J. Comput. Chem.},
volume = {30},
number = {4},
pages = {581--588},
year = {2009},
url = {https://doi.org/10.1002/jcc.21082},
doi = {10.1002/JCC.21082},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SimpsonBG09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SoderhjelmR09,
author = {P{\"{a}}r S{\"{o}}derhjelm and
Ulf Ryde},
title = {Conformational dependence of charges in protein simulations},
journal = {J. Comput. Chem.},
volume = {30},
number = {5},
pages = {750--760},
year = {2009},
url = {https://doi.org/10.1002/jcc.21097},
doi = {10.1002/JCC.21097},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SoderhjelmR09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SongLHW09,
author = {Xinli Song and
Jicun Li and
Hua Hou and
Baoshan Wang},
title = {Extensive theoretical studies of a new energetic material: Tetrazino-tetrazine-tetraoxide
{(TTTO)}},
journal = {J. Comput. Chem.},
volume = {30},
number = {12},
pages = {1816--1820},
year = {2009},
url = {https://doi.org/10.1002/jcc.21182},
doi = {10.1002/JCC.21182},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SongLHW09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SongMG09,
author = {Yifan Song and
Junjun Mao and
Marilyn R. Gunner},
title = {{MCCE2:} Improving protein p\emph{K}\({}_{\mbox{a}}\) calculations
with extensive side chain rotamer sampling},
journal = {J. Comput. Chem.},
volume = {30},
number = {14},
pages = {2231--2247},
year = {2009},
url = {https://doi.org/10.1002/jcc.21222},
doi = {10.1002/JCC.21222},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SongMG09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SongSMW09,
author = {Lingchun Song and
Jinshuai Song and
Yirong Mo and
Wei Wu},
title = {An efficient algorithm for energy gradients and orbital optimization
in valence bond theory},
journal = {J. Comput. Chem.},
volume = {30},
number = {3},
pages = {399--406},
year = {2009},
url = {https://doi.org/10.1002/jcc.21065},
doi = {10.1002/JCC.21065},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SongSMW09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SousaCFTFRG09,
author = {S{\'{e}}rgio Filipe Sousa and
Emanuela S. Carvalho and
Diana M. Ferreira and
Isabel S. Tavares and
Pedro Alexandrino Fernandes and
Maria Jo{\~{a}}o Ramos and
Jos{\'{e}} A. N. F. Gomes},
title = {Comparative analysis of the performance of commonly available density
functionals in the determination of geometrical parameters for zinc
complexes},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2752--2763},
year = {2009},
url = {https://doi.org/10.1002/jcc.21304},
doi = {10.1002/JCC.21304},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SousaCFTFRG09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SouzaVARM09,
author = {Miguel Angelo Fonseca de Souza and
Elizete Ventura and
Regiane C. M. U. Ara{\'{u}}jo and
Mozart N. Ramos and
Silmar Andrade do Monte},
title = {{CASSCF} and multireference {CI} with singles and doubles study of
low-lying valence and Rydberg states of 2H-tetrazole},
journal = {J. Comput. Chem.},
volume = {30},
number = {7},
pages = {1075--1081},
year = {2009},
url = {https://doi.org/10.1002/jcc.21133},
doi = {10.1002/JCC.21133},
timestamp = {Fri, 22 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SouzaVARM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/StorchiVT09,
author = {Loriano Storchi and
Giuseppe Vitillaro and
Francesco Tarantelli},
title = {Implementation and use of a direct, partially integral-driven non-Dyson
propagator method for molecular ionization},
journal = {J. Comput. Chem.},
volume = {30},
number = {5},
pages = {818--825},
year = {2009},
url = {https://doi.org/10.1002/jcc.21104},
doi = {10.1002/JCC.21104},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/StorchiVT09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SunJW09,
author = {Chang{-}Liang Sun and
Xiao{-}Nan Jiang and
Chang{-}Sheng Wang},
title = {An analytic potential energy function for the amide-amide and amide-water
intermolecular hydrogen bonds in peptides},
journal = {J. Comput. Chem.},
volume = {30},
number = {15},
pages = {2567--2575},
year = {2009},
url = {https://doi.org/10.1002/jcc.21266},
doi = {10.1002/JCC.21266},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SunJW09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SureshMVGM09,
author = {Cherumuttathu H. Suresh and
Neetha Mohan and
K. Periya Vijayalakshmi and
Renjumon George and
Janice M. Mathew},
title = {Typical aromatic noncovalent interactions in proteins: {A} theoretical
study using phenylalanine},
journal = {J. Comput. Chem.},
volume = {30},
number = {9},
pages = {1392--1404},
year = {2009},
url = {https://doi.org/10.1002/jcc.21162},
doi = {10.1002/JCC.21162},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SureshMVGM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TanBSM09,
author = {Jeffrey S. Tan and
Stephan X. M. Boerrigter and
Raymond P. Scaringe and
Kenneth R. Morris},
title = {Application of error-ranked singular value decomposition for the determination
of potential-derived atomic-centered point charges},
journal = {J. Comput. Chem.},
volume = {30},
number = {5},
pages = {733--742},
year = {2009},
url = {https://doi.org/10.1002/jcc.21101},
doi = {10.1002/JCC.21101},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/TanBSM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Tielens09,
author = {Frederik J. Tielens},
title = {Exploring the reactivity of framework vanadium, niobium, and tantalum
sites in zeolitic materials using {DFT} reactivity descriptors},
journal = {J. Comput. Chem.},
volume = {30},
number = {12},
pages = {1946--1951},
year = {2009},
url = {https://doi.org/10.1002/jcc.21192},
doi = {10.1002/JCC.21192},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Tielens09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ToropovTBM09,
author = {Andrey A. Toropov and
Alla P. Toropova and
Emilio Benfenati and
Alberto Manganaro},
title = {{QSPR} modeling of enthalpies of formation for organometallic compounds
by SMART-based optimal descriptors},
journal = {J. Comput. Chem.},
volume = {30},
number = {15},
pages = {2576--2582},
year = {2009},
url = {https://doi.org/10.1002/jcc.21263},
doi = {10.1002/JCC.21263},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ToropovTBM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/UmedaIHN09,
author = {Hiroaki Umeda and
Yuichi Inadomi and
Hiroaki Honda and
Umpei Nagashima},
title = {Parallel Fock matrix construction program for molecular orbital calculation
- Specific computer with a hierarchical network},
journal = {J. Comput. Chem.},
volume = {30},
number = {5},
pages = {826--831},
year = {2009},
url = {https://doi.org/10.1002/jcc.21108},
doi = {10.1002/JCC.21108},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/UmedaIHN09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Vanden-Eijnden09,
author = {Eric Vanden{-}Eijnden},
title = {Some recent techniques for free energy calculations},
journal = {J. Comput. Chem.},
volume = {30},
number = {11},
pages = {1737--1747},
year = {2009},
url = {https://doi.org/10.1002/jcc.21332},
doi = {10.1002/JCC.21332},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Vanden-Eijnden09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Varandas09,
author = {Ant{\'{o}}nio J. C. Varandas},
title = {M{\o}ller-Plesset perturbation energies and distances for HeC\({}_{\mbox{20}}\)
extrapolated to the complete basis set limit},
journal = {J. Comput. Chem.},
volume = {30},
number = {3},
pages = {379--388},
year = {2009},
url = {https://doi.org/10.1002/jcc.21063},
doi = {10.1002/JCC.21063},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Varandas09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VilaBS09,
author = {Jorge A. Vila and
H{\'{e}}ctor A. Baldoni and
Harold A. Scheraga},
title = {Performance of density functional models to reproduce observed \({}^{\mbox{13}}\)C\({}^{\mbox{alpha}}\)
chemical shifts of proteins in solution},
journal = {J. Comput. Chem.},
volume = {30},
number = {6},
pages = {884--892},
year = {2009},
url = {https://doi.org/10.1002/jcc.21105},
doi = {10.1002/JCC.21105},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VilaBS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VitalisP09,
author = {Andreas Vitalis and
Rohit V. Pappu},
title = {{ABSINTH:} {A} new continuum solvation model for simulations of polypeptides
in aqueous solutions},
journal = {J. Comput. Chem.},
volume = {30},
number = {5},
pages = {673--699},
year = {2009},
url = {https://doi.org/10.1002/jcc.21005},
doi = {10.1002/JCC.21005},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VitalisP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VolkovKCK09,
author = {Anatoliy Volkov and
Tibor Koritsanszky and
Michal Chodkiewicz and
Harry F. King},
title = {On the basis-set dependence of local and integrated electron density
properties: Application of a new computer program for quantum-chemical
density analysis},
journal = {J. Comput. Chem.},
volume = {30},
number = {9},
pages = {1379--1391},
year = {2009},
url = {https://doi.org/10.1002/jcc.21160},
doi = {10.1002/JCC.21160},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VolkovKCK09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WalshL09,
author = {T. R. Walsh and
T. Liang},
title = {A multipole-based water potential with implicit polarization for biomolecular
simulations},
journal = {J. Comput. Chem.},
volume = {30},
number = {6},
pages = {893--899},
year = {2009},
url = {https://doi.org/10.1002/jcc.21111},
doi = {10.1002/JCC.21111},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WalshL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WanC09,
author = {Shunzhou Wan and
Peter V. Coveney},
title = {A comparative study of the {COX-1} and {COX-2} isozymes bound to lipid
membranes},
journal = {J. Comput. Chem.},
volume = {30},
number = {7},
pages = {1038--1050},
year = {2009},
url = {https://doi.org/10.1002/jcc.21130},
doi = {10.1002/JCC.21130},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WanC09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Wang09,
author = {Yang Wang},
title = {Perfect planar tetracoordinate carbon in neutral unsaturated hydrocarbon
cages: {A} new strategy utilizing three-dimensional electron delocalization},
journal = {J. Comput. Chem.},
volume = {30},
number = {13},
pages = {2122--2126},
year = {2009},
url = {https://doi.org/10.1002/jcc.21213},
doi = {10.1002/JCC.21213},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Wang09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangCHW09,
author = {Meiyan Wang and
Lin Cheng and
Bo Hong and
Zhijian Wu},
title = {Reaction mechanism of palladium-catalyzed silastannation of allenes
by density functional theory},
journal = {J. Comput. Chem.},
volume = {30},
number = {9},
pages = {1521--1531},
year = {2009},
url = {https://doi.org/10.1002/jcc.21176},
doi = {10.1002/JCC.21176},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangCHW09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangL09,
author = {Jin Wang and
Jin Huai Liu},
title = {Novel bi-transition metallic encapsulated naphthalene-like Si\({}_{\mbox{20}}\)
prismatic cage: {A} {DFT} investigation},
journal = {J. Comput. Chem.},
volume = {30},
number = {7},
pages = {1103--1110},
year = {2009},
url = {https://doi.org/10.1002/jcc.21137},
doi = {10.1002/JCC.21137},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangLGWL09,
author = {Li Wang and
Jing{-}Yao Liu and
Hong Gao and
Su{-}Qin Wan and
Ze{-}Sheng Li},
title = {Dual-level direct dynamics studies for the reactions of {OH} radical
with bromine-substituted ethanes},
journal = {J. Comput. Chem.},
volume = {30},
number = {4},
pages = {611--620},
year = {2009},
url = {https://doi.org/10.1002/jcc.21093},
doi = {10.1002/JCC.21093},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangLGWL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangWLHC09,
author = {Rong Wang and
Jian{-}Sheng Wang and
Gui{-}Rong Liu and
Jongyoon Han and
Yu Zong Chen},
title = {Simulation of {DNA} electrophoresis in systems of large number of
solvent particles by coarse-grained hybrid molecular dynamics approach},
journal = {J. Comput. Chem.},
volume = {30},
number = {4},
pages = {505--513},
year = {2009},
url = {https://doi.org/10.1002/jcc.21081},
doi = {10.1002/JCC.21081},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/WangWLHC09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangZZZC09,
author = {Lu Wang and
Jijun Zhao and
Zhen Zhou and
S. B. Zhang and
Zhongfang Chen},
title = {First-principles study of molecular hydrogen dissociation on doped
Al\({}_{\mbox{12}}\)X {(X} = B, Al, C, Si, P, Mg, and Ca) clusters},
journal = {J. Comput. Chem.},
volume = {30},
number = {15},
pages = {2509--2514},
year = {2009},
url = {https://doi.org/10.1002/jcc.21239},
doi = {10.1002/JCC.21239},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangZZZC09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WeiSMSZ09,
author = {Yin Wei and
Bandaru Sateesh and
Boris Maryasin and
G. Narahari Sastry and
Hendrik Zipse},
title = {The performance of computational techniques in locating the charge
separated intermediates in organocatalytic transformations},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2617--2624},
year = {2009},
url = {https://doi.org/10.1002/jcc.21271},
doi = {10.1002/JCC.21271},
timestamp = {Sat, 18 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/WeiSMSZ09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Wong09,
author = {Bryan M. Wong},
title = {Noncovalent interactions in supramolecular complexes: {A} study on
corannulene and the double concave buckycatcher},
journal = {J. Comput. Chem.},
volume = {30},
number = {1},
pages = {51--56},
year = {2009},
url = {https://doi.org/10.1002/jcc.21022},
doi = {10.1002/JCC.21022},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Wong09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WrightSC09,
author = {James S. Wright and
Hooman Shadnia and
Leonid L. Chepelev},
title = {Stability of carbon-centered radicals: Effect of functional groups
on the energetics of addition of molecular oxygen},
journal = {J. Comput. Chem.},
volume = {30},
number = {7},
pages = {1016--1026},
year = {2009},
url = {https://doi.org/10.1002/jcc.21124},
doi = {10.1002/JCC.21124},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WrightSC09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WuCS09,
author = {Xia Wu and
Wensheng Cai and
Xueguang Shao},
title = {Optimization of bimetallic Cu-Au and Ag-Au clusters by using a modified
adaptive immune optimization algorithm},
journal = {J. Comput. Chem.},
volume = {30},
number = {13},
pages = {1992--2000},
year = {2009},
url = {https://doi.org/10.1002/jcc.21197},
doi = {10.1002/JCC.21197},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WuCS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WuX09,
author = {Jianming Wu and
Xin Xu},
title = {Accurate prediction of heats of formation by a combined method of
{B3LYP} and neural network correction},
journal = {J. Comput. Chem.},
volume = {30},
number = {9},
pages = {1424--1444},
year = {2009},
url = {https://doi.org/10.1002/jcc.21164},
doi = {10.1002/JCC.21164},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WuX09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XiaoWC09,
author = {Xuan Xiao and
Pu Wang and
Kuo{-}Chen Chou},
title = {{GPCR-CA:} {A} cellular automaton image approach for predicting G-protein-coupled
receptor functional classes},
journal = {J. Comput. Chem.},
volume = {30},
number = {9},
pages = {1414--1423},
year = {2009},
url = {https://doi.org/10.1002/jcc.21163},
doi = {10.1002/JCC.21163},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/XiaoWC09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XuWLWWCYGA09,
author = {Hong{-}Liang Xu and
Fang{-}Fang Wang and
Zhi{-}Ru Li and
Bing{-}Qiang Wang and
Di Wu and
Wei Chen and
Guang{-}Tao Yu and
Feng Long Gu and
Yuriko Aoki},
title = {The nitrogen edge-doped effect on the static first hyperpolarizability
of the supershort single-walled carbon nanotube},
journal = {J. Comput. Chem.},
volume = {30},
number = {7},
pages = {1128--1134},
year = {2009},
url = {https://doi.org/10.1002/jcc.21140},
doi = {10.1002/JCC.21140},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/XuWLWWCYGA09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XuePW09,
author = {Li{-}Qin Xue and
Xian{-}Yong Pang and
Gui{-}Chang Wang},
title = {Selective oxidation of styrene on an oxygen-adsorbed Au(111): {A}
density functional theory study},
journal = {J. Comput. Chem.},
volume = {30},
number = {3},
pages = {438--446},
year = {2009},
url = {https://doi.org/10.1002/jcc.21072},
doi = {10.1002/JCC.21072},
timestamp = {Fri, 22 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/XuePW09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YanSJ09,
author = {Liuming Yan and
Changle Shao and
Xiaobo Ji},
title = {Evaluation of electroosmotic drag coefficient of water in hydrated
sodium perfluorosulfonate electrolyte polymer},
journal = {J. Comput. Chem.},
volume = {30},
number = {9},
pages = {1361--1370},
year = {2009},
url = {https://doi.org/10.1002/jcc.21157},
doi = {10.1002/JCC.21157},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YanSJ09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YangCWXC09,
author = {Xue{-}Gang Yang and
Duan Chen and
Min Wang and
Ying Xue and
Yu Zong Chen},
title = {Prediction of antibacterial compounds by machine learning approaches},
journal = {J. Comput. Chem.},
volume = {30},
number = {8},
pages = {1202--1211},
year = {2009},
url = {https://doi.org/10.1002/jcc.21148},
doi = {10.1002/JCC.21148},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YangCWXC09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YangL09,
author = {Pei{-}Kun Yang and
Carmay Lim},
title = {Strategies to model the near-solute solvent molecular density/polarization},
journal = {J. Comput. Chem.},
volume = {30},
number = {5},
pages = {700--709},
year = {2009},
url = {https://doi.org/10.1002/jcc.21089},
doi = {10.1002/JCC.21089},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YangL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YangLWL09,
author = {Lei Yang and
Jing{-}Yao Liu and
Su{-}Qin Wan and
Ze{-}Sheng Li},
title = {Theoretical studies of the reactions of CF\({}_{\mbox{3}}\)CHCLOCHF\({}_{\mbox{2}}\)/CF\({}_{\mbox{3}}\)CHFOCHF\({}_{\mbox{2}}\)
with {OH} radical and Cl atom and their product radicals with {OH}},
journal = {J. Comput. Chem.},
volume = {30},
number = {4},
pages = {565--580},
year = {2009},
url = {https://doi.org/10.1002/jcc.21079},
doi = {10.1002/JCC.21079},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YangLWL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YangQQH09,
author = {Hua{-}Qing Yang and
Song Qin and
Chang{-}Wei Hu},
title = {Theoretical study on the gas-phase reaction mechanism between nickel
monoxide and methane for syngas production},
journal = {J. Comput. Chem.},
volume = {30},
number = {6},
pages = {847--863},
year = {2009},
url = {https://doi.org/10.1002/jcc.21205},
doi = {10.1002/JCC.21205},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YangQQH09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YoonPNE09,
author = {Gwonchan Yoon and
Hyeong{-}Jin Park and
Sungsoo Na and
Kilho Eom},
title = {Mesoscopic model for mechanical characterization of biological protein
materials},
journal = {J. Comput. Chem.},
volume = {30},
number = {6},
pages = {873--880},
year = {2009},
url = {https://doi.org/10.1002/jcc.21107},
doi = {10.1002/JCC.21107},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YoonPNE09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YoshizawaH09,
author = {Terutaka Yoshizawa and
Masahiko Hada},
title = {Relativistic and electron-correlation effects on magnetizabilities
investigated by the Douglas-Kroll-Hess method and the second-order
M{\o}ller-Plesset perturbation theory},
journal = {J. Comput. Chem.},
volume = {30},
number = {15},
pages = {2550--2566},
year = {2009},
url = {https://doi.org/10.1002/jcc.21261},
doi = {10.1002/JCC.21261},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YoshizawaH09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YuLLLHG09,
author = {Wenbo Yu and
Lei Liang and
Zijing Lin and
Sanliang Ling and
Maciej Haranczyk and
Maciej Gutowski},
title = {Comparison of some representative density functional theory and wave
function theory methods for the studies of amino acids},
journal = {J. Comput. Chem.},
volume = {30},
number = {4},
pages = {589--600},
year = {2009},
url = {https://doi.org/10.1002/jcc.21091},
doi = {10.1002/JCC.21091},
timestamp = {Tue, 15 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/YuLLLHG09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YuXLPFL09,
author = {Wenbo Yu and
Xuee Xu and
Hongbao Li and
Rui Pang and
Kun Fang and
Zijing Lin},
title = {Extensive conformational searches of 13 representative dipeptides
and an efficient method for dipeptide structure determinations based
on amino acid conformers},
journal = {J. Comput. Chem.},
volume = {30},
number = {13},
pages = {2105--2121},
year = {2009},
url = {https://doi.org/10.1002/jcc.21211},
doi = {10.1002/JCC.21211},
timestamp = {Tue, 15 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/YuXLPFL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YuzlenkoK09,
author = {Olga Yuzlenko and
Katarzyna Kiec{-}Kononowicz},
title = {Molecular modeling of A\({}_{\mbox{1}}\) and A\({}_{\mbox{2A}}\) adenosine
receptors: Comparison of rhodopsin- and beta\({}_{\mbox{2}}\)-adrenergic-based
homology models through the docking studies},
journal = {J. Comput. Chem.},
volume = {30},
number = {1},
pages = {14--32},
year = {2009},
url = {https://doi.org/10.1002/jcc.21001},
doi = {10.1002/JCC.21001},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YuzlenkoK09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhanCL09,
author = {Lixin Zhan and
Jeff Z. Y. Chen and
Wing{-}Ki Liu},
title = {Comparison of predicted native structures of Met-enkephalin based
on various accessible-surface-area solvent models},
journal = {J. Comput. Chem.},
volume = {30},
number = {7},
pages = {1051--1058},
year = {2009},
url = {https://doi.org/10.1002/jcc.21129},
doi = {10.1002/JCC.21129},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhanCL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangMZ09,
author = {Xin Zhang and
Artem B. Mamonov and
Daniel M. Zuckerman},
title = {Absolute free energies estimated by combining precalculated molecular
fragment libraries},
journal = {J. Comput. Chem.},
volume = {30},
number = {11},
pages = {1680--1691},
year = {2009},
url = {https://doi.org/10.1002/jcc.21337},
doi = {10.1002/JCC.21337},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangMZ09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangW09,
author = {Yan Zhang and
Chang{-}Sheng Wang},
title = {Estimation on the intramolecular 10-membered ring N-H***O-C hydrogen-bonding
energies in glycine and alanine peptides},
journal = {J. Comput. Chem.},
volume = {30},
number = {8},
pages = {1251--1260},
year = {2009},
url = {https://doi.org/10.1002/jcc.21141},
doi = {10.1002/JCC.21141},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangW09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangWSLLCWM09,
author = {Xin Zhang and
Ruibo Wu and
Lingchun Song and
Yuchun Lin and
Menghai Lin and
Zexing Cao and
Wei Wu and
Yirong Mo},
title = {Molecular dynamics simulations of the detoxification of paraoxon catalyzed
by phosphotriesterase},
journal = {J. Comput. Chem.},
volume = {30},
number = {15},
pages = {2388--2401},
year = {2009},
url = {https://doi.org/10.1002/jcc.21238},
doi = {10.1002/JCC.21238},
timestamp = {Thu, 04 Feb 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ZhangWSLLCWM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangXYF09,
author = {Guo{-}Xu Zhang and
Ying Xie and
Haitao Yu and
Hong{-}Gang Fu},
title = {First-principles calculations of the stability and electronic properties
of the PbTiO\({}_{\mbox{3}}\) {(110)} polar surface},
journal = {J. Comput. Chem.},
volume = {30},
number = {12},
pages = {1785--1798},
year = {2009},
url = {https://doi.org/10.1002/jcc.21180},
doi = {10.1002/JCC.21180},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangXYF09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangZLSLL09,
author = {Hui Zhang and
Guiling Zhang and
Jing{-}Yao Liu and
Miao Sun and
Bo Liu and
Ze{-}Sheng Li},
title = {Theoretical study on the reaction of SiH(CH\({}_{\mbox{3}}\))\({}_{\mbox{3}}\)
with SiH\({}_{\mbox{3}}\) radical},
journal = {J. Comput. Chem.},
volume = {30},
number = {2},
pages = {236--242},
year = {2009},
url = {https://doi.org/10.1002/jcc.21047},
doi = {10.1002/JCC.21047},
timestamp = {Wed, 22 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ZhangZLSLL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangZW09,
author = {Hao Zhang and
Yun{-}Hong Zhang and
Feng Wang},
title = {Theoretical understanding on the \emph{v}\({}_{\mbox{1}}\)-SO\({}_{\mbox{4}}\)\({}^{\mbox{2-}}\)
band perturbed by the formation of magnesium sulfate ion pairs},
journal = {J. Comput. Chem.},
volume = {30},
number = {3},
pages = {493--503},
year = {2009},
url = {https://doi.org/10.1002/jcc.21077},
doi = {10.1002/JCC.21077},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangZW09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhaoHMW09,
author = {Erjun Zhao and
Bo Hong and
Jian Meng and
Zhijian Wu},
title = {First principles investigation on the ultra-incompressible and hard
TaN},
journal = {J. Comput. Chem.},
volume = {30},
number = {14},
pages = {2358--2363},
year = {2009},
url = {https://doi.org/10.1002/jcc.21234},
doi = {10.1002/JCC.21234},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhaoHMW09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhengLD09,
author = {Anmin Zheng and
Shang{-}Bin Liu and
Feng Deng},
title = {\({}^{\mbox{13}}\)C shielding tensors of crystalline amino acids and
peptides: Theoretical predictions based on periodic structure models},
journal = {J. Comput. Chem.},
volume = {30},
number = {2},
pages = {222--235},
year = {2009},
url = {https://doi.org/10.1002/jcc.21118},
doi = {10.1002/JCC.21118},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhengLD09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhengWYWP09,
author = {Xiaoyan Zheng and
Xueye Wang and
Shanfeng Yi and
Nuanqing Wang and
Yueming Peng},
title = {{DFT} study of the carbon- and nitrogen-pivot lariat crown ethers
and their complexes with alkali metal cations: Na\({}^{\mbox{+}}\),
K\({}^{\mbox{+}}\)},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2674--2683},
year = {2009},
url = {https://doi.org/10.1002/jcc.21282},
doi = {10.1002/JCC.21282},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhengWYWP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhengWZ09,
author = {Han Zheng and
Shenglong Wang and
Yingkai Zhang},
title = {Increasing the time step with mass scaling in Born-Oppenheimer \emph{ab
initio} {QM/MM} molecular dynamics simulations},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2706--2711},
year = {2009},
url = {https://doi.org/10.1002/jcc.21296},
doi = {10.1002/JCC.21296},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhengWZ09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhouTS09,
author = {Peng Zhou and
Feifei Tian and
Zhicai Shang},
title = {2D depiction of nonbonding interactions for protein complexes},
journal = {J. Comput. Chem.},
volume = {30},
number = {6},
pages = {940--951},
year = {2009},
url = {https://doi.org/10.1002/jcc.21109},
doi = {10.1002/JCC.21109},
timestamp = {Wed, 20 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhouTS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhouWB09,
author = {Zhigang Zhou and
Yanli Wang and
Stephen H. Bryant},
title = {Computational analysis of the cathepsin {B} inhibitors activities
through {LR-MMPBSA} binding affinity calculation based on docked complex},
journal = {J. Comput. Chem.},
volume = {30},
number = {14},
pages = {2165--2175},
year = {2009},
url = {https://doi.org/10.1002/jcc.21214},
doi = {10.1002/JCC.21214},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhouWB09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhouWCWCF09,
author = {Chenggang Zhou and
Jinping Wu and
Liang Chen and
Yang Wang and
Hansong Cheng and
Robert C. Forrey},
title = {Force field for copper clusters and nanoparticles},
journal = {J. Comput. Chem.},
volume = {30},
number = {14},
pages = {2255--2266},
year = {2009},
url = {https://doi.org/10.1002/jcc.21210},
doi = {10.1002/JCC.21210},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhouWCWCF09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhouZTS09,
author = {Peng Zhou and
Jianwei Zou and
Feifei Tian and
Zhicai Shang},
title = {Geometric similarity between protein-RNA interfaces},
journal = {J. Comput. Chem.},
volume = {30},
number = {16},
pages = {2738--2751},
year = {2009},
url = {https://doi.org/10.1002/jcc.21300},
doi = {10.1002/JCC.21300},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhouZTS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhuL09,
author = {Xiaolei Zhu and
Luhua Lai},
title = {A novel method for enzyme design},
journal = {J. Comput. Chem.},
volume = {30},
number = {2},
pages = {256--267},
year = {2009},
url = {https://doi.org/10.1002/jcc.21050},
doi = {10.1002/JCC.21050},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhuL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhuX09,
author = {Hua Zhu and
Daiqian Xie},
title = {N\({}_{\mbox{2}}\)O in small \emph{para}-hydrogen clusters: Structures
and energetics},
journal = {J. Comput. Chem.},
volume = {30},
number = {6},
pages = {841--846},
year = {2009},
url = {https://doi.org/10.1002/jcc.21207},
doi = {10.1002/JCC.21207},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhuX09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZouHH09,
author = {Dongsheng Zou and
Zhongshi He and
Jingyuan He},
title = {beta-Hairpin prediction with quadratic discriminant analysis using
diversity measure},
journal = {J. Comput. Chem.},
volume = {30},
number = {14},
pages = {2277--2284},
year = {2009},
url = {https://doi.org/10.1002/jcc.21229},
doi = {10.1002/JCC.21229},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZouHH09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZouL09,
author = {Wenli Zou and
Wenjian Liu},
title = {Comprehensive \emph{ab initio} calculation and simulation on the low-lying
electronic states of TlX {(X} = F, Cl, Br, I, and At)},
journal = {J. Comput. Chem.},
volume = {30},
number = {4},
pages = {524--539},
year = {2009},
url = {https://doi.org/10.1002/jcc.21080},
doi = {10.1002/JCC.21080},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZouL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZyubinMHCL09,
author = {A. S. Zyubin and
A. M. Mebel and
Michitoshi Hayashi and
Huan{-}Cheng Chang and
S. H. Lin},
title = {Quantum chemical modeling of photoadsorption properties of the nitrogen-vacancy
point defect in diamond},
journal = {J. Comput. Chem.},
volume = {30},
number = {1},
pages = {119--131},
year = {2009},
url = {https://doi.org/10.1002/jcc.21042},
doi = {10.1002/JCC.21042},
timestamp = {Fri, 25 Nov 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ZyubinMHCL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
a service of 
manage site settings
To protect your privacy, all features that rely on external API calls from your browser are turned off by default. You need to opt-in for them to become active. All settings here will be stored as cookies with your web browser. For more information see our F.A.Q.
retrieved on 2024-06-17 21:40 CEST from data curated by the dblp team
all metadata released as open data under CC0 1.0 license
see also: Terms of Use | Privacy Policy | Imprint
dblp was originally created in 1993 at:
since 2018, dblp has been operated and maintained by:
the dblp computer science bibliography is funded and supported by:
