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@article{DBLP:journals/jcc/AchaziARP17,
author = {Andreas J. Achazi and
Dirk Andrae and
Hans{-}Ulrich Reissig and
Beate Paulus},
title = {A computational study of samarium diiodide-induced cyclizations of
\emph{N}-oxoalkyl-substituted methyl indole-3-carboxylates - {A} rationale
of the diastereoselectivity},
journal = {J. Comput. Chem.},
volume = {38},
number = {31},
pages = {2693--2700},
year = {2017},
url = {https://doi.org/10.1002/jcc.25055},
doi = {10.1002/JCC.25055},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AchaziARP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Algarra17,
author = {Andr{\'{e}}s G. Algarra},
title = {Computational insights into the S\({}_{\mbox{3}}\) transfer reaction:
{A} special case of double group transfer reaction featuring bicyclically
delocalized aromatic transition state geometries},
journal = {J. Comput. Chem.},
volume = {38},
number = {22},
pages = {1966--1973},
year = {2017},
url = {https://doi.org/10.1002/jcc.24844},
doi = {10.1002/JCC.24844},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Algarra17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AllenFBR17,
author = {William J. Allen and
Brian C. Fochtman and
Trent E. Balius and
Robert C. Rizzo},
title = {Customizable \emph{de novo} design strategies for {DOCK:} Application
to HIVgp41 and other therapeutic targets},
journal = {J. Comput. Chem.},
volume = {38},
number = {30},
pages = {2641--2663},
year = {2017},
url = {https://doi.org/10.1002/jcc.25052},
doi = {10.1002/JCC.25052},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AllenFBR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AmaouchSSMGP17,
author = {Mohamed Amaouch and
Dumitru{-}Claudiu Sergentu and
David Steinmetz and
R{\'{e}}mi Maurice and
Nicolas Galland and
Julien Pilm{\'{e}}},
title = {The bonding picture in hypervalent XF\({}_{\mbox{3}}\) {(X} = Cl,
Br, I, At) fluorides revisited with quantum chemical topology},
journal = {J. Comput. Chem.},
volume = {38},
number = {32},
pages = {2753--2762},
year = {2017},
url = {https://doi.org/10.1002/jcc.24905},
doi = {10.1002/JCC.24905},
timestamp = {Sat, 05 Sep 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AmaouchSSMGP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AndersonRAG17,
author = {James S. M. Anderson and
Juan I. Rodr{\'{\i}}guez and
Paul W. Ayers and
Andreas W. G{\"{o}}tz},
title = {Relativistic {(SR-ZORA)} quantum theory of atoms in molecules properties},
journal = {J. Comput. Chem.},
volume = {38},
number = {2},
pages = {81--86},
year = {2017},
url = {https://doi.org/10.1002/jcc.24520},
doi = {10.1002/JCC.24520},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AndersonRAG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AndohYYO17,
author = {Yoshimichi Andoh and
Noriyuki Yoshii and
Atsushi Yamada and
Susumu Okazaki},
title = {Evaluation of atomic pressure in the multiple time-step integration
algorithm},
journal = {J. Comput. Chem.},
volume = {38},
number = {10},
pages = {704--713},
year = {2017},
url = {https://doi.org/10.1002/jcc.24731},
doi = {10.1002/JCC.24731},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AndohYYO17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BandaraPPS17,
author = {Asanga Bandara and
Afra Panahi and
George A. Pantelopulos and
John E. Straub},
title = {Exploring the structure and stability of cholesterol dimer formation
in multicomponent lipid bilayers},
journal = {J. Comput. Chem.},
volume = {38},
number = {16},
pages = {1479--1488},
year = {2017},
url = {https://doi.org/10.1002/jcc.24516},
doi = {10.1002/JCC.24516},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BandaraPPS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BazzoliK17,
author = {Andrea Bazzoli and
John Karanicolas},
title = {"Solvent hydrogen-bond occlusion": {A} new model of polar desolvation
for biomolecular energetics},
journal = {J. Comput. Chem.},
volume = {38},
number = {16},
pages = {1321--1331},
year = {2017},
url = {https://doi.org/10.1002/jcc.24740},
doi = {10.1002/JCC.24740},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BazzoliK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BellafontVHI17,
author = {No{\`{e}}lia Pueyo Bellafont and
Francesc Vi{\~{n}}es and
Wolfgang Hieringer and
Francesc Illas},
title = {Predicting core level binding energies shifts: Suitability of the
projector augmented wave approach as implemented in {VASP}},
journal = {J. Comput. Chem.},
volume = {38},
number = {8},
pages = {518--522},
year = {2017},
url = {https://doi.org/10.1002/jcc.24704},
doi = {10.1002/JCC.24704},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BellafontVHI17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BelzuncesHBTB17,
author = {Bastien Belzunces and
Sophie Hoyau and
Magali Benoit and
Nathalie Tarrat and
Fabienne Bessac},
title = {Theoretical study of the atrazine pesticide interaction with pyrophyllite
and Ca\({}^{\mbox{2+}}\)-montmorillonite clay surfaces},
journal = {J. Comput. Chem.},
volume = {38},
number = {3},
pages = {133--143},
year = {2017},
url = {https://doi.org/10.1002/jcc.24530},
doi = {10.1002/JCC.24530},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/BelzuncesHBTB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Benassi17,
author = {Enrico Benassi},
title = {Benchmarking of density functionals for a soft but accurate prediction
and assignment of \({}^{\mbox{1}}\)H and \({}^{\mbox{13}}\)C {NMR}
chemical shifts in organic and biological molecules},
journal = {J. Comput. Chem.},
volume = {38},
number = {2},
pages = {87--92},
year = {2017},
url = {https://doi.org/10.1002/jcc.24521},
doi = {10.1002/JCC.24521},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Benassi17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Bernardes17,
author = {Carlos E. S. Bernardes},
title = {{AGGREGATES:} Finding structures in simulation results of solutions},
journal = {J. Comput. Chem.},
volume = {38},
number = {10},
pages = {753--765},
year = {2017},
url = {https://doi.org/10.1002/jcc.24735},
doi = {10.1002/JCC.24735},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Bernardes17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BeuF17,
author = {Titus Adrian Beu and
Alexandra Farcas},
title = {{CHARMM} force field and molecular dynamics simulations of protonated
polyethylenimine},
journal = {J. Comput. Chem.},
volume = {38},
number = {27},
pages = {2335--2348},
year = {2017},
url = {https://doi.org/10.1002/jcc.24890},
doi = {10.1002/JCC.24890},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BeuF17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BorpuzariK17,
author = {Manash Protim Borpuzari and
Rahul Kar},
title = {A new nonempirical tuning scheme with single self-consistent field
calculation: Comparison with global and IP-tuned range-separated functional},
journal = {J. Comput. Chem.},
volume = {38},
number = {26},
pages = {2258--2267},
year = {2017},
url = {https://doi.org/10.1002/jcc.24876},
doi = {10.1002/JCC.24876},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BorpuzariK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BoseG17,
author = {Samik Bose and
Debashree Ghosh},
title = {An interaction energy driven biased sampling technique: {A} faster
route to ionization spectra in condensed phase},
journal = {J. Comput. Chem.},
volume = {38},
number = {26},
pages = {2248--2257},
year = {2017},
url = {https://doi.org/10.1002/jcc.24875},
doi = {10.1002/JCC.24875},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BoseG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BykovK17,
author = {Dmytro Bykov and
Thomas Kj{\ae}rgaard},
title = {The GPU-enabled divide-expand-consolidate {RI-MP2} method {(DEC-RI-MP2)}},
journal = {J. Comput. Chem.},
volume = {38},
number = {4},
pages = {228--237},
year = {2017},
url = {https://doi.org/10.1002/jcc.24678},
doi = {10.1002/JCC.24678},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BykovK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CalboSOA17,
author = {Joaqu{\'{\i}}n Calbo and
Juan Carlos Sancho{-}Garc{\'{\i}}a and
Enrique Ort{\'{\i}} and
Juan Arag{\'{o}}},
title = {{DLPNO-CCSD(T)} scaled methods for the accurate treatment of large
supramolecular complexes},
journal = {J. Comput. Chem.},
volume = {38},
number = {21},
pages = {1869--1878},
year = {2017},
url = {https://doi.org/10.1002/jcc.24835},
doi = {10.1002/JCC.24835},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CalboSOA17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CampetellaMFSCA17,
author = {Marco Campetella and
Federica Maschietto and
Mike J. Frisch and
Giovanni Scalmani and
Ilaria Ciofini and
Carlo Adamo},
title = {Charge transfer excitations in {TDDFT:} {A} ghost-hunter index},
journal = {J. Comput. Chem.},
volume = {38},
number = {25},
pages = {2151--2156},
year = {2017},
url = {https://doi.org/10.1002/jcc.24862},
doi = {10.1002/JCC.24862},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CampetellaMFSCA17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CaoYYWZZ17,
author = {Shanshan Cao and
Haiyan Yuan and
Yang Yang and
Mang Wang and
Xiaoying Zhang and
Jingping Zhang},
title = {Mechanistic investigation inspired "on water" reaction for hydrobromic
acid-catalyzed Friedel-Crafts-type reaction of \emph{{\(\beta\)}}-naphthol
and formaldehyde},
journal = {J. Comput. Chem.},
volume = {38},
number = {26},
pages = {2268--2275},
year = {2017},
url = {https://doi.org/10.1002/jcc.24877},
doi = {10.1002/JCC.24877},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CaoYYWZZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Cardona-SerraS17,
author = {Salvador Cardona{-}Serra and
Stefano Sanvito},
title = {Influence of the dipolar interactions on the relative stability in
spin crossover systems},
journal = {J. Comput. Chem.},
volume = {38},
number = {4},
pages = {224--227},
year = {2017},
url = {https://doi.org/10.1002/jcc.24676},
doi = {10.1002/JCC.24676},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Cardona-SerraS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Carvalho-SilvaA17,
author = {Valter H. Carvalho{-}Silva and
Vincenzo Aquilanti and
Heibbe C. B. de Oliveira and
Kleber C. Mundim},
title = {Deformed transition-state theory: Deviation from Arrhenius behavior
and application to bimolecular hydrogen transfer reaction rates in
the tunneling regime},
journal = {J. Comput. Chem.},
volume = {38},
number = {3},
pages = {178--188},
year = {2017},
url = {https://doi.org/10.1002/jcc.24529},
doi = {10.1002/JCC.24529},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Carvalho-SilvaA17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChakrabortyBG17,
author = {Rahul Chakraborty and
Samik Bose and
Debashree Ghosh},
title = {Effect of solvation on the ionization of guanine nucleotide: {A} hybrid
{QM/EFP} study},
journal = {J. Comput. Chem.},
volume = {38},
number = {29},
pages = {2528--2537},
year = {2017},
url = {https://doi.org/10.1002/jcc.24913},
doi = {10.1002/JCC.24913},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChakrabortyBG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChanKH17,
author = {Bun Chan and
Yukio Kawashima and
Kimihiko Hirao},
title = {Correlation functional in screened-exchange density functional theory
procedures},
journal = {J. Comput. Chem.},
volume = {38},
number = {27},
pages = {2307--2315},
year = {2017},
url = {https://doi.org/10.1002/jcc.24882},
doi = {10.1002/JCC.24882},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChanKH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CharistosPNMS17,
author = {Nickolas D. Charistos and
Anastasios G. Papadopoulos and
Thomas A. Nikopoulos and
Alvaro Mu{\~{n}}oz{-}Castro and
Michael P. Sigalas},
title = {Canonical orbital contributions to the magnetic fields induced by
global and local diatropic and paratropic ring currents},
journal = {J. Comput. Chem.},
volume = {38},
number = {30},
pages = {2594--2604},
year = {2017},
url = {https://doi.org/10.1002/jcc.24917},
doi = {10.1002/JCC.24917},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/CharistosPNMS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Chen17,
author = {Changjun Chen},
title = {Constructing a multidimensional free energy surface like a spider
weaving a web},
journal = {J. Comput. Chem.},
volume = {38},
number = {27},
pages = {2298--2306},
year = {2017},
url = {https://doi.org/10.1002/jcc.24881},
doi = {10.1002/JCC.24881},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Chen17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenSXZ17,
author = {Jun Chen and
Neil Qiang Su and
Xin Xu and
Dong H. Zhang},
title = {Accurate potential energy surfaces for hydrogen abstraction reactions:
{A} benchmark study on the {XYG3} doubly hybrid density functional},
journal = {J. Comput. Chem.},
volume = {38},
number = {27},
pages = {2326--2334},
year = {2017},
url = {https://doi.org/10.1002/jcc.24886},
doi = {10.1002/JCC.24886},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChenSXZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CheronS17,
author = {Nicolas Ch{\'{e}}ron and
Eugene I. Shakhnovich},
title = {Effect of sampling on {BACE-1} ligands binding free energy predictions
via {MM-PBSA} calculations},
journal = {J. Comput. Chem.},
volume = {38},
number = {22},
pages = {1941--1951},
year = {2017},
url = {https://doi.org/10.1002/jcc.24839},
doi = {10.1002/JCC.24839},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CheronS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CheronZAF17,
author = {Jean{-}Baptiste Ch{\'{e}}ron and
Martin Zacharias and
Serge Antonczak and
S{\'{e}}bastien Fiorucci},
title = {Update of the {ATTRACT} force field for the prediction of protein-protein
binding affinity},
journal = {J. Comput. Chem.},
volume = {38},
number = {21},
pages = {1887--1890},
year = {2017},
url = {https://doi.org/10.1002/jcc.24836},
doi = {10.1002/JCC.24836},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CheronZAF17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CoeAP17,
author = {Jeremy P. Coe and
Nuno M. S. Almeida and
Martin J. Paterson},
title = {Investigation of challenging spin systems using Monte Carlo configuration
interaction and the density matrix renormalization group},
journal = {J. Comput. Chem.},
volume = {38},
number = {31},
pages = {2701--2712},
year = {2017},
url = {https://doi.org/10.1002/jcc.25057},
doi = {10.1002/JCC.25057},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CoeAP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Corni17,
author = {Stefano Corni},
title = {Reply to "Molecular mechanics models for the image charge"},
journal = {J. Comput. Chem.},
volume = {38},
number = {24},
pages = {2130--2133},
year = {2017},
url = {https://doi.org/10.1002/jcc.24855},
doi = {10.1002/JCC.24855},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Corni17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CvitkovicK17,
author = {John P. Cvitkovic and
George A. Kaminski},
title = {Developing multisite empirical force field models for Pt(II) and cisplatin},
journal = {J. Comput. Chem.},
volume = {38},
number = {3},
pages = {161--168},
year = {2017},
url = {https://doi.org/10.1002/jcc.24665},
doi = {10.1002/JCC.24665},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CvitkovicK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DahanayakeKEHHK17,
author = {Jayangika N. Dahanayake and
Chandana Kasireddy and
Jonathan M. Ellis and
Derek Hildebrandt and
Olivia A. Hull and
Joseph P. Karnes and
Dylan Morlan and
Katie R. Mitchell{-}Koch},
title = {Evaluating electronic structure methods for accurate calculation of
\({}^{\mbox{19}}\)F chemical shifts in fluorinated amino acids},
journal = {J. Comput. Chem.},
volume = {38},
number = {30},
pages = {2605--2617},
year = {2017},
url = {https://doi.org/10.1002/jcc.24919},
doi = {10.1002/JCC.24919},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DahanayakeKEHHK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DangWZNZ17,
author = {Jing{-}Shuang Dang and
Weiwei Wang and
Jia{-}Jia Zheng and
Shigeru Nagase and
Xiang Zhao},
title = {Formation of Stone-Wales edge: Multistep reconstruction and growth
mechanisms of zigzag nanographene},
journal = {J. Comput. Chem.},
volume = {38},
number = {26},
pages = {2241--2247},
year = {2017},
url = {https://doi.org/10.1002/jcc.24871},
doi = {10.1002/JCC.24871},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DangWZNZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DasGuptaMJ17,
author = {Debarati DasGupta and
Varun Mandalaparthy and
Bhyravabhotla Jayaram},
title = {A component analysis of the free energies of folding of 35 proteins:
{A} consensus view on the thermodynamics of folding at the molecular
level},
journal = {J. Comput. Chem.},
volume = {38},
number = {32},
pages = {2791--2801},
year = {2017},
url = {https://doi.org/10.1002/jcc.25072},
doi = {10.1002/JCC.25072},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DasGuptaMJ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DasguptaH17,
author = {Saswata Dasgupta and
John M. Herbert},
title = {Standard grids for high-precision integration of modern density functionals:
{SG-2} and {SG-3}},
journal = {J. Comput. Chem.},
volume = {38},
number = {12},
pages = {869--882},
year = {2017},
url = {https://doi.org/10.1002/jcc.24761},
doi = {10.1002/JCC.24761},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DasguptaH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DavydovaLT17,
author = {Elena I. Davydova and
Anna S. Lisovenko and
Alexey Y. Timoshkin},
title = {Complex beryllium amidoboranes: Structures, stability, and evaluation
of their potential as hydrogen storage materials},
journal = {J. Comput. Chem.},
volume = {38},
number = {7},
pages = {401--405},
year = {2017},
url = {https://doi.org/10.1002/jcc.24681},
doi = {10.1002/JCC.24681},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DavydovaLT17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DengWR17,
author = {Shi Deng and
Qiantao Wang and
Pengyu Y. Ren},
title = {Estimating and modeling charge transfer from the {SAPT} induction
energy},
journal = {J. Comput. Chem.},
volume = {38},
number = {26},
pages = {2222--2231},
year = {2017},
url = {https://doi.org/10.1002/jcc.24864},
doi = {10.1002/JCC.24864},
timestamp = {Mon, 23 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DengWR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DiazBGTM17,
author = {Silvia D{\'{\i}}az and
Mateusz Z. Brela and
Soledad Guti{\'{e}}rrez{-}Oliva and
Alejandro Toro{-}Labb{\'{e}} and
Artur Michalak},
title = {{ETS-NOCV} Decomposition of the Reaction Force: The {HCN/CNH} Isomerization
Reaction Assisted by Water},
journal = {J. Comput. Chem.},
volume = {38},
number = {24},
pages = {2076--2087},
year = {2017},
url = {https://doi.org/10.1002/jcc.24856},
doi = {10.1002/JCC.24856},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/DiazBGTM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DicksonBK17,
author = {Alex Dickson and
Christopher T. Bailey and
John Karanicolas},
title = {Optimal allosteric stabilization sites using contact stabilization
analysis},
journal = {J. Comput. Chem.},
volume = {38},
number = {15},
pages = {1138--1146},
year = {2017},
url = {https://doi.org/10.1002/jcc.24517},
doi = {10.1002/JCC.24517},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DicksonBK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DieterichWC17,
author = {Johannes M. Dieterich and
William C. Witt and
Emily A. Carter},
title = {libKEDF: An accelerated library of kinetic energy density functionals},
journal = {J. Comput. Chem.},
volume = {38},
number = {17},
pages = {1552--1559},
year = {2017},
url = {https://doi.org/10.1002/jcc.24806},
doi = {10.1002/JCC.24806},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DieterichWC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DohmSK17,
author = {Sebastian Dohm and
Eckhard Spohr and
Martin Korth},
title = {Developing adaptive {QM/MM} computer simulations for electrochemistry},
journal = {J. Comput. Chem.},
volume = {38},
number = {1},
pages = {51--58},
year = {2017},
url = {https://doi.org/10.1002/jcc.24513},
doi = {10.1002/JCC.24513},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DohmSK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DutagaciSF17,
author = {Bercem Dutagaci and
Maryam Sayadi and
Michael Feig},
title = {Heterogeneous dielectric generalized Born model with a van der Waals
term provides improved association energetics of membrane-embedded
transmembrane helices},
journal = {J. Comput. Chem.},
volume = {38},
number = {16},
pages = {1308--1320},
year = {2017},
url = {https://doi.org/10.1002/jcc.24691},
doi = {10.1002/JCC.24691},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DutagaciSF17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EhlertK17,
author = {Christopher Ehlert and
Tillmann Klamroth},
title = {The quest for best suited references for configuration interaction
singles calculations of core excited states},
journal = {J. Comput. Chem.},
volume = {38},
number = {2},
pages = {116--126},
year = {2017},
url = {https://doi.org/10.1002/jcc.24531},
doi = {10.1002/JCC.24531},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EhlertK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/El-KhouryNKHMPG17,
author = {Lea El{-}Khoury and
Sehr Naseem{-}Khan and
Karolina Kwapien and
Zeina Hobaika and
Richard G. Maroun and
Jean{-}Philip Piquemal and
Nohad Gresh},
title = {Importance of explicit smeared lone-pairs in anisotropic polarizable
molecular mechanics. Torture track angular tests for exchange-repulsion
and charge transfer contributions},
journal = {J. Comput. Chem.},
volume = {38},
number = {22},
pages = {1897--1920},
year = {2017},
url = {https://doi.org/10.1002/jcc.24830},
doi = {10.1002/JCC.24830},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/El-KhouryNKHMPG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EllisTLS17,
author = {Christopher R. Ellis and
Cheng{-}Chieh Tsai and
Fang{-}Yu Lin and
Jana Shen},
title = {Conformational dynamics of cathepsin {D} and binding to a small-molecule
{BACE1} inhibitor},
journal = {J. Comput. Chem.},
volume = {38},
number = {15},
pages = {1260--1269},
year = {2017},
url = {https://doi.org/10.1002/jcc.24719},
doi = {10.1002/JCC.24719},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EllisTLS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ErbaCZD17,
author = {Alessandro Erba and
Dominique Caglioti and
Claudio Marcelo Zicovich{-}Wilson and
Roberto Dovesi},
title = {Nuclear-relaxed elastic and piezoelectric constants of materials:
Computational aspects of two quantum-mechanical approaches},
journal = {J. Comput. Chem.},
volume = {38},
number = {5},
pages = {257--264},
year = {2017},
url = {https://doi.org/10.1002/jcc.24687},
doi = {10.1002/JCC.24687},
timestamp = {Wed, 15 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ErbaCZD17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EsserMD17,
author = {Marc Esser and
Stefan Maintz and
Richard Dronskowski},
title = {Automated first-principles mapping for phase-change materials},
journal = {J. Comput. Chem.},
volume = {38},
number = {9},
pages = {620--628},
year = {2017},
url = {https://doi.org/10.1002/jcc.24724},
doi = {10.1002/JCC.24724},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EsserMD17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EvarestovBPK17,
author = {Robert A. Evarestov and
Andrei V. Bandura and
Vitaly V. Porsev and
Alexey V. Kovalenko},
title = {First-principles modeling of hafnia-based nanotubes},
journal = {J. Comput. Chem.},
volume = {38},
number = {24},
pages = {2088--2099},
year = {2017},
url = {https://doi.org/10.1002/jcc.24849},
doi = {10.1002/JCC.24849},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EvarestovBPK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EvarestovBPK17a,
author = {Robert A. Evarestov and
Andrei V. Bandura and
Vitaly V. Porsev and
Alexey V. Kovalenko},
title = {Phonon spectra, electronic, and thermodynamic properties of WS\({}_{\mbox{2}}\)
nanotubes},
journal = {J. Comput. Chem.},
volume = {38},
number = {30},
pages = {2581--2593},
year = {2017},
url = {https://doi.org/10.1002/jcc.24916},
doi = {10.1002/JCC.24916},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EvarestovBPK17a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FelbergBYJBH17,
author = {Lisa E. Felberg and
David H. Brookes and
Eng{-}Hui Yap and
Elizabeth Jurrus and
Nathan A. Baker and
Teresa Head{-}Gordon},
title = {{PB-AM:} An open-source, fully analytical linear poisson-boltzmann
solver},
journal = {J. Comput. Chem.},
volume = {38},
number = {15},
pages = {1275--1282},
year = {2017},
url = {https://doi.org/10.1002/jcc.24528},
doi = {10.1002/JCC.24528},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FelbergBYJBH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Ferguson17,
author = {Andrew L. Ferguson},
title = {BayesWHAM: {A} Bayesian approach for free energy estimation, reweighting,
and uncertainty quantification in the weighted histogram analysis
method},
journal = {J. Comput. Chem.},
volume = {38},
number = {18},
pages = {1583--1605},
year = {2017},
url = {https://doi.org/10.1002/jcc.24800},
doi = {10.1002/JCC.24800},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Ferguson17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FerreiraED17,
author = {Liz{\'{e}}{-}Mari Ferreira and
Alan Eaby and
Jan Dillen},
title = {The topology of the Coulomb potential density. {A} comparison with
the electron density, the virial energy density, and the Ehrenfest
force density},
journal = {J. Comput. Chem.},
volume = {38},
number = {32},
pages = {2784--2790},
year = {2017},
url = {https://doi.org/10.1002/jcc.25071},
doi = {10.1002/JCC.25071},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FerreiraED17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FletcherP17,
author = {Timothy L. Fletcher and
Paul L. A. Popelier},
title = {Toward amino acid typing for proteins in {FFLUX}},
journal = {J. Comput. Chem.},
volume = {38},
number = {6},
pages = {336--345},
year = {2017},
url = {https://doi.org/10.1002/jcc.24686},
doi = {10.1002/JCC.24686},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FletcherP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FletcherP17a,
author = {Timothy L. Fletcher and
Paul L. A. Popelier},
title = {{FFLUX:} Transferability of polarizable machine-learned electrostatics
in peptide chains},
journal = {J. Comput. Chem.},
volume = {38},
number = {13},
pages = {1005--1014},
year = {2017},
url = {https://doi.org/10.1002/jcc.24775},
doi = {10.1002/JCC.24775},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FletcherP17a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FoughtSSW17,
author = {Ellie Fought and
Vaibhav Sundriyal and
Masha Sosonkina and
Theresa L. Windus},
title = {Saving time and energy with oversubscription and semi-direct M{\o}ller-Plesset
second order perturbation methods},
journal = {J. Comput. Chem.},
volume = {38},
number = {11},
pages = {830--841},
year = {2017},
url = {https://doi.org/10.1002/jcc.24756},
doi = {10.1002/JCC.24756},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/FoughtSSW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FranciscoCCP17,
author = {Evelio Francisco and
Daniel Men{\'{e}}ndez Crespo and
Aurora Costales and
{\'{A}}ngel Mart{\'{\i}}n Pend{\'{a}}s},
title = {A multipolar approach to the interatomic covalent interaction energy},
journal = {J. Comput. Chem.},
volume = {38},
number = {11},
pages = {816--829},
year = {2017},
url = {https://doi.org/10.1002/jcc.24758},
doi = {10.1002/JCC.24758},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FranciscoCCP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GamezHL17,
author = {Jos{\'{e}} A. G{\'{a}}mez and
Markus H{\"{o}}lscher and
Walter Leitner},
title = {On the applicability of density functional theory to manganese-based
complexes with catalytic activity toward water oxidation},
journal = {J. Comput. Chem.},
volume = {38},
number = {20},
pages = {1747--1751},
year = {2017},
url = {https://doi.org/10.1002/jcc.24819},
doi = {10.1002/JCC.24819},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GamezHL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GanWTCGF17,
author = {Li{-}Hua Gan and
Rui Wu and
Jian{-}Lei Tian and
Joseph Clarke and
Christopher Gibson and
Patrick W. Fowler},
title = {From C\({}_{\mbox{58}}\) to C\({}_{\mbox{62}}\) and back: Stability,
structural similarity, and ring current},
journal = {J. Comput. Chem.},
volume = {38},
number = {3},
pages = {144--151},
year = {2017},
url = {https://doi.org/10.1002/jcc.24661},
doi = {10.1002/JCC.24661},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GanWTCGF17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GaoDV17,
author = {Cen Gao and
J{\'{e}}r{\'{e}}my Desaphy and
Michal Vieth},
title = {Are induced fit protein conformational changes caused by ligand-binding
predictable? {A} molecular dynamics investigation},
journal = {J. Comput. Chem.},
volume = {38},
number = {15},
pages = {1229--1237},
year = {2017},
url = {https://doi.org/10.1002/jcc.24714},
doi = {10.1002/JCC.24714},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GaoDV17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GaoLZ17,
author = {Jingyuan Gao and
Wenliang Li and
Jingping Zhang},
title = {Theoretical simulation of CO\({}_{\mbox{2}}\) capture in organic cage
impregnated with polyoxometalates},
journal = {J. Comput. Chem.},
volume = {38},
number = {9},
pages = {612--619},
year = {2017},
url = {https://doi.org/10.1002/jcc.24721},
doi = {10.1002/JCC.24721},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GaoLZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GhasemiFPD17,
author = {Fahimeh Ghasemi and
Afshin Fassihi and
Horacio P{\'{e}}rez S{\'{a}}nchez and
Alireza Mehri Dehnavi},
title = {The role of different sampling methods in improving biological activity
prediction using deep belief network},
journal = {J. Comput. Chem.},
volume = {38},
number = {4},
pages = {195--203},
year = {2017},
url = {https://doi.org/10.1002/jcc.24671},
doi = {10.1002/JCC.24671},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GhasemiFPD17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GhazouaniM17,
author = {Anis Ghazouani and
Jalel M'halla},
title = {Simple computing of the viscosity of water-dioxane mixtures, according
to a fluctuating SPC/E-I\({}_{\mbox{h}}\) interstitial model},
journal = {J. Comput. Chem.},
volume = {38},
number = {22},
pages = {1952--1965},
year = {2017},
url = {https://doi.org/10.1002/jcc.24841},
doi = {10.1002/JCC.24841},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GhazouaniM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GhersiPM17,
author = {Dario Ghersi and
Abhishek Parakh and
Mihaly Mezei},
title = {Comparison of a quantum random number generator with pseudorandom
number generators for their use in molecular Monte Carlo simulations},
journal = {J. Comput. Chem.},
volume = {38},
number = {31},
pages = {2713--2720},
year = {2017},
url = {https://doi.org/10.1002/jcc.25065},
doi = {10.1002/JCC.25065},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GhersiPM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GilletLMDL17,
author = {Natacha Gillet and
Bernard L{\'{e}}vy and
Vicent Moliner and
Isabelle Demachy and
Aur{\'{e}}lien de la Lande},
title = {Theoretical estimation of redox potential of biological quinone cofactors},
journal = {J. Comput. Chem.},
volume = {38},
number = {18},
pages = {1612--1621},
year = {2017},
url = {https://doi.org/10.1002/jcc.24802},
doi = {10.1002/JCC.24802},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GilletLMDL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GohHV17,
author = {Garrett B. Goh and
Nathan O. Hodas and
Abhinav Vishnu},
title = {Deep learning for computational chemistry},
journal = {J. Comput. Chem.},
volume = {38},
number = {16},
pages = {1291--1307},
year = {2017},
url = {https://doi.org/10.1002/jcc.24764},
doi = {10.1002/JCC.24764},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GohHV17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GrossBSKH17,
author = {Lynn Gro{\ss} and
Marc Philipp Bahlke and
Torben Steenbock and
Christian Klinke and
Carmen Herrmann},
title = {Modeling adsorbate-induced property changes of carbon nanotubes},
journal = {J. Comput. Chem.},
volume = {38},
number = {12},
pages = {861--868},
year = {2017},
url = {https://doi.org/10.1002/jcc.24760},
doi = {10.1002/JCC.24760},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GrossBSKH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GrudenAJSZCE17,
author = {Maja Gruden and
Ljubica Andjeklovic and
Akkarapattiakal Kuriappan Jissy and
Stepan Stepanovic and
Matija Zlatar and
Qiang Cui and
Marcus Elstner},
title = {Benchmarking density functional tight binding models for barrier heights
and reaction energetics of organic molecules},
journal = {J. Comput. Chem.},
volume = {38},
number = {25},
pages = {2171--2185},
year = {2017},
url = {https://doi.org/10.1002/jcc.24866},
doi = {10.1002/JCC.24866},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GrudenAJSZCE17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HaradaS17,
author = {Ryuhei Harada and
Yasuteru Shigeta},
title = {Structural dissimilarity sampling with dynamically self-guiding selection},
journal = {J. Comput. Chem.},
volume = {38},
number = {22},
pages = {1921--1929},
year = {2017},
url = {https://doi.org/10.1002/jcc.24837},
doi = {10.1002/JCC.24837},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HaradaS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HaradaS17a,
author = {Ryuhei Harada and
Yasuteru Shigeta},
title = {Temperature-shuffled parallel cascade selection molecular dynamics
accelerates the structural transitions of proteins},
journal = {J. Comput. Chem.},
volume = {38},
number = {31},
pages = {2671--2674},
year = {2017},
url = {https://doi.org/10.1002/jcc.25060},
doi = {10.1002/JCC.25060},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HaradaS17a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HaradaTS17,
author = {Ryuhei Harada and
Yu Takano and
Yasuteru Shigeta},
title = {Common folding processes of mini-proteins: Partial formations of secondary
structures initiate the immediate protein folding},
journal = {J. Comput. Chem.},
volume = {38},
number = {11},
pages = {790--797},
year = {2017},
url = {https://doi.org/10.1002/jcc.24748},
doi = {10.1002/JCC.24748},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HaradaTS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HargerLWDLPPR17,
author = {Matthew Harger and
Daniel Li and
Zhi Wang and
Kevin N. Dalby and
Louis Lagard{\`{e}}re and
Jean{-}Philip Piquemal and
Jay W. Ponder and
Pengyu Y. Ren},
title = {Tinker-OpenMM: Absolute and relative alchemical free energies using
{AMOEBA} on GPUs},
journal = {J. Comput. Chem.},
volume = {38},
number = {23},
pages = {2047--2055},
year = {2017},
url = {https://doi.org/10.1002/jcc.24853},
doi = {10.1002/JCC.24853},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HargerLWDLPPR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HarrisDLIM17,
author = {Robert C. Harris and
Nan{-}Jie Deng and
Ronald M. Levy and
Ryosuke Ishizuka and
Nobuyuki Matubayasi},
title = {Computing conformational free energy differences in explicit solvent:
An efficient thermodynamic cycle using an auxiliary potential and
a free energy functional constructed from the end points},
journal = {J. Comput. Chem.},
volume = {38},
number = {15},
pages = {1198--1208},
year = {2017},
url = {https://doi.org/10.1002/jcc.24668},
doi = {10.1002/JCC.24668},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HarrisDLIM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HeimbachRBKHJ17,
author = {Ingo Heimbach and
Florian Rhiem and
Fabian Beule and
David Knodt and
Josef Heinen and
Robert O. Jones},
title = {pyMolDyn: Identification, structure, and properties of cavities/vacancies
in condensed matter and molecules},
journal = {J. Comput. Chem.},
volume = {38},
number = {6},
pages = {389--394},
year = {2017},
url = {https://doi.org/10.1002/jcc.24697},
doi = {10.1002/JCC.24697},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HeimbachRBKHJ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HermannPT17,
author = {Gunter Hermann and
Vincent Pohl and
Jean Christophe Tremblay},
title = {An open-source framework for analyzing \emph{N}-electron dynamics.
{II.} Hybrid density functional theory/configuration interaction methodology},
journal = {J. Comput. Chem.},
volume = {38},
number = {28},
pages = {2378--2387},
year = {2017},
url = {https://doi.org/10.1002/jcc.24896},
doi = {10.1002/JCC.24896},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HermannPT17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HeuserH17,
author = {Johannes Heuser and
Sebastian H{\"{o}}fener},
title = {Analytical nuclear excited-state gradients for the Tamm-Dancoff approximation
using uncoupled frozen-density embedding},
journal = {J. Comput. Chem.},
volume = {38},
number = {27},
pages = {2316--2325},
year = {2017},
url = {https://doi.org/10.1002/jcc.24885},
doi = {10.1002/JCC.24885},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HeuserH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HiranoNNSS17,
author = {Kenji Hirano and
Hiroshi Nakano and
Yoshihide Nakao and
Hirofumi Sato and
Shigeyoshi Sakaki},
title = {Photo absorption of p-coumaric acid in aqueous solution: {RISM-SCF-SEDD}
theory approach},
journal = {J. Comput. Chem.},
volume = {38},
number = {18},
pages = {1567--1573},
year = {2017},
url = {https://doi.org/10.1002/jcc.24784},
doi = {10.1002/JCC.24784},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HiranoNNSS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HirstIS17,
author = {Jonathan D. Hirst and
Wonpil Im and
Joan{-}Emma Shea},
title = {Simulating Biomolecules: Festschrift to commemorate the 60th birthday
of Charles L. Brooks {III}},
journal = {J. Comput. Chem.},
volume = {38},
number = {15},
pages = {1111--1113},
year = {2017},
url = {https://doi.org/10.1002/jcc.24790},
doi = {10.1002/JCC.24790},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HirstIS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HoganM17,
author = {Simon W. L. Hogan and
Tanja Van Mourik},
title = {Corrigendum: Competition between Hydrogen and Halogen Bonding in Halogenated
1-Methyluracil: Water Systems},
journal = {J. Comput. Chem.},
volume = {38},
number = {12},
pages = {933},
year = {2017},
url = {https://doi.org/10.1002/jcc.24759},
doi = {10.1002/JCC.24759},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HoganM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HolmesBIMD17,
author = {Sean T. Holmes and
Shi Bai and
Robbie J. Iuliucci and
Karl T. Mueller and
Cecil Dybowski},
title = {Calculations of solid-state \({}^{\mbox{43}}\)Ca {NMR} parameters:
{A} comparison of periodic and cluster approaches and an evaluation
of {DFT} functionals},
journal = {J. Comput. Chem.},
volume = {38},
number = {13},
pages = {949--956},
year = {2017},
url = {https://doi.org/10.1002/jcc.24763},
doi = {10.1002/JCC.24763},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HolmesBIMD17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HrsakOK17,
author = {Dalibor Hrsak and
J{\'{o}}gvan Magnus H. Olsen and
Jacob Kongsted},
title = {Optimization and transferability of non-electrostatic repulsion in
the polarizable density embedding model},
journal = {J. Comput. Chem.},
volume = {38},
number = {24},
pages = {2108--2117},
year = {2017},
url = {https://doi.org/10.1002/jcc.24859},
doi = {10.1002/JCC.24859},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HrsakOK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HsuBJSLPMQKI17,
author = {Pin{-}Chia Hsu and
Bart M. H. Bruininks and
Damien Jefferies and
Paulo Cesar Telles de Souza and
Jumin Lee and
Dhilon S. Patel and
Siewert J. Marrink and
Yifei Qi and
Syma Khalid and
Wonpil Im},
title = {{CHARMM-GUI} Martini Maker for modeling and simulation of complex
bacterial membranes with lipopolysaccharides},
journal = {J. Comput. Chem.},
volume = {38},
number = {27},
pages = {2354--2363},
year = {2017},
url = {https://doi.org/10.1002/jcc.24895},
doi = {10.1002/JCC.24895},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/HsuBJSLPMQKI17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HuZSS17,
author = {Zhubin Hu and
Bin Zhou and
Zhenrong Sun and
Haitao Sun},
title = {Prediction of excited-state properties of oligoacene crystals using
polarizable continuum model-tuned range-separated hybrid functional
approach},
journal = {J. Comput. Chem.},
volume = {38},
number = {9},
pages = {569--575},
year = {2017},
url = {https://doi.org/10.1002/jcc.24736},
doi = {10.1002/JCC.24736},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HuZSS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HuangHWL17,
author = {Ming Huang and
Wenjun Huang and
Fei Wen and
Ronald G. Larson},
title = {Efficient estimation of binding free energies between peptides and
an {MHC} class {II} molecule using coarse-grained molecular dynamics
simulations with a weighted histogram analysis method},
journal = {J. Comput. Chem.},
volume = {38},
number = {23},
pages = {2007--2019},
year = {2017},
url = {https://doi.org/10.1002/jcc.24845},
doi = {10.1002/JCC.24845},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HuangHWL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HuangLXH17,
author = {Chao Huang and
Wenjian Liu and
Yunlong Xiao and
Mark R. Hoffmann},
title = {iVI: An iterative vector interaction method for large eigenvalue problems},
journal = {J. Comput. Chem.},
volume = {38},
number = {29},
pages = {2481--2499},
year = {2017},
url = {https://doi.org/10.1002/jcc.24907},
doi = {10.1002/JCC.24907},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HuangLXH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HuangRHI17,
author = {Qi Huang and
Jocelyn M. Rodgers and
Russell J. Hemley and
Toshiko Ichiye},
title = {Extreme biophysics: Enzymes under pressure},
journal = {J. Comput. Chem.},
volume = {38},
number = {15},
pages = {1174--1182},
year = {2017},
url = {https://doi.org/10.1002/jcc.24737},
doi = {10.1002/JCC.24737},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HuangRHI17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HuhnEMWS17,
author = {Carolin H{\"{u}}hn and
Andreas Erlebach and
Dorothea Mey and
Lothar Wondraczek and
Marek Sierka},
title = {\emph{Ab Initio} energetics of Si{\unicode{8210}}O bond cleavage},
journal = {J. Comput. Chem.},
volume = {38},
number = {27},
pages = {2349--2353},
year = {2017},
url = {https://doi.org/10.1002/jcc.24892},
doi = {10.1002/JCC.24892},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HuhnEMWS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HurdBR17,
author = {Catherine A. Hurd and
Nicholas A. Besley and
David Robinson},
title = {A {QM/MM} study of the nature of the entatic state in plastocyanin},
journal = {J. Comput. Chem.},
volume = {38},
number = {16},
pages = {1431--1437},
year = {2017},
url = {https://doi.org/10.1002/jcc.24666},
doi = {10.1002/JCC.24666},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/HurdBR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HusseiniRHPH17,
author = {Fouad S. Husseini and
David Robinson and
Neil T. Hunt and
Anthony W. Parker and
Jonathan D. Hirst},
title = {Computing infrared spectra of proteins using the exciton model},
journal = {J. Comput. Chem.},
volume = {38},
number = {16},
pages = {1362--1375},
year = {2017},
url = {https://doi.org/10.1002/jcc.24674},
doi = {10.1002/JCC.24674},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HusseiniRHPH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Ibrahim17,
author = {Ismail A. M. Ibrahim},
title = {Electronic structure, magnetic properties, and mixed valence character
of Ce\({}_{\mbox{2}}\)Ni\({}_{\mbox{3}}\)Si\({}_{\mbox{5}}\) from
first principles calculations},
journal = {J. Comput. Chem.},
volume = {38},
number = {29},
pages = {2475--2480},
year = {2017},
url = {https://doi.org/10.1002/jcc.24906},
doi = {10.1002/JCC.24906},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Ibrahim17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IshizukaM17,
author = {Ryosuke Ishizuka and
Nobuyuki Matubayasi},
title = {Effective charges of ionic liquid determined self-consistently through
combination of molecular dynamics simulation and density-functional
theory},
journal = {J. Comput. Chem.},
volume = {38},
number = {30},
pages = {2559--2569},
year = {2017},
url = {https://doi.org/10.1002/jcc.24880},
doi = {10.1002/JCC.24880},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IshizukaM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JafariZ17,
author = {Mina Jafari and
Paul M. Zimmerman},
title = {Reliable and efficient reaction path and transition state finding
for surface reactions with the growing string method},
journal = {J. Comput. Chem.},
volume = {38},
number = {10},
pages = {645--658},
year = {2017},
url = {https://doi.org/10.1002/jcc.24720},
doi = {10.1002/JCC.24720},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JafariZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Jara-CortesGPH17,
author = {Jes{\'{u}}s Jara{-}Cort{\'{e}}s and
Jos{\'{e}} Manuel Guevara{-}Vela and
{\'{A}}ngel Mart{\'{\i}}n Pend{\'{a}}s and
Jes{\'{u}}s Hern{\'{a}}ndez{-}Trujillo},
title = {Chemical bonding in excited states: Energy transfer and charge redistribution
from a real space perspective},
journal = {J. Comput. Chem.},
volume = {38},
number = {13},
pages = {957--970},
year = {2017},
url = {https://doi.org/10.1002/jcc.24769},
doi = {10.1002/JCC.24769},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Jara-CortesGPH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JerbiS17,
author = {Jih{\`{e}}ne Jerbi and
Michael Springborg},
title = {Computational study of the reactivity of cytosine derivatives},
journal = {J. Comput. Chem.},
volume = {38},
number = {14},
pages = {1049--1056},
year = {2017},
url = {https://doi.org/10.1002/jcc.24781},
doi = {10.1002/JCC.24781},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JerbiS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JiaAHALCD17,
author = {Zhe Jia and
Christine Ackroyd and
Tingting Han and
Vibhor Agrawal and
Yinling Liu and
Kenneth Christensen and
Brian N. Dominy},
title = {Effects from metal ion in tumor endothelial marker 8 and anthrax protective
antigen: BioLayer Interferometry experiment and molecular dynamics
simulation study},
journal = {J. Comput. Chem.},
volume = {38},
number = {15},
pages = {1183--1190},
year = {2017},
url = {https://doi.org/10.1002/jcc.24768},
doi = {10.1002/JCC.24768},
timestamp = {Fri, 07 Aug 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JiaAHALCD17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JiaLCA17,
author = {Zhe Jia and
Lin Li and
Arghya Chakravorty and
Emil Alexov},
title = {Treating ion distribution with Gaussian-based smooth dielectric function
in DelPhi},
journal = {J. Comput. Chem.},
volume = {38},
number = {22},
pages = {1974--1979},
year = {2017},
url = {https://doi.org/10.1002/jcc.24831},
doi = {10.1002/JCC.24831},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JiaLCA17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JoCLKPPBLRPLRMK17,
author = {Sunhwan Jo and
Xi Cheng and
Jumin Lee and
Seonghoon Kim and
Sang{-}Jun Park and
Dhilon S. Patel and
Andrew H. Beaven and
Kyu Il Lee and
Huan Rui and
Soohyung Park and
Hui Sun Lee and
Beno{\^{\i}}t Roux and
Alexander D. MacKerell Jr. and
Jeffrey B. Klauda and
Yifei Qi and
Wonpil Im},
title = {{CHARMM-GUI} 10 years for biomolecular modeling and simulation},
journal = {J. Comput. Chem.},
volume = {38},
number = {15},
pages = {1114--1124},
year = {2017},
url = {https://doi.org/10.1002/jcc.24660},
doi = {10.1002/JCC.24660},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JoCLKPPBLRPLRMK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JohnstonZLCT17,
author = {Travis Johnston and
Boyu Zhang and
Adam Liwo and
Silvia Crivelli and
Michela Taufer},
title = {\emph{In situ} data analytics and indexing of protein trajectories},
journal = {J. Comput. Chem.},
volume = {38},
number = {16},
pages = {1419--1430},
year = {2017},
url = {https://doi.org/10.1002/jcc.24729},
doi = {10.1002/JCC.24729},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JohnstonZLCT17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Jorge17,
author = {Miguel Jorge},
title = {Predicting hydrophobic solvation by molecular simulation: 2. New united-atom
model for alkanes, alkenes, and alkynes},
journal = {J. Comput. Chem.},
volume = {38},
number = {6},
pages = {359--369},
year = {2017},
url = {https://doi.org/10.1002/jcc.24689},
doi = {10.1002/JCC.24689},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Jorge17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JorgeGSSB17,
author = {Miguel Jorge and
Nuno M. Garrido and
Carlos J. V. Sim{\~{o}}es and
C{\^{a}}ndida G. Silva and
Rui M. M. Brito},
title = {Predicting hydrophobic solvation by molecular simulation: 1. Testing
united-atom alkane models},
journal = {J. Comput. Chem.},
volume = {38},
number = {6},
pages = {346--358},
year = {2017},
url = {https://doi.org/10.1002/jcc.24690},
doi = {10.1002/JCC.24690},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JorgeGSSB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JungS17,
author = {Jaewoon Jung and
Yuji Sugita},
title = {Multiple program/multiple data molecular dynamics method with multiple
time step integrator for large biological systems},
journal = {J. Comput. Chem.},
volume = {38},
number = {16},
pages = {1410--1418},
year = {2017},
url = {https://doi.org/10.1002/jcc.24511},
doi = {10.1002/JCC.24511},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JungS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KajiwaraYTMK17,
author = {Yuta Kajiwara and
Satoshi Yasuda and
Yuuki Takamuku and
Takeshi Murata and
Masahiro Kinoshita},
title = {Identification of thermostabilizing mutations for a membrane protein
whose three-dimensional structure is unknown},
journal = {J. Comput. Chem.},
volume = {38},
number = {4},
pages = {211--223},
year = {2017},
url = {https://doi.org/10.1002/jcc.24673},
doi = {10.1002/JCC.24673},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KajiwaraYTMK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KalimanK17,
author = {Ilya A. Kaliman and
Anna I. Krylov},
title = {New algorithm for tensor contractions on multi-core CPUs, GPUs, and
accelerators enables {CCSD} and {EOM-CCSD} calculations with over
1000 basis functions on a single compute node},
journal = {J. Comput. Chem.},
volume = {38},
number = {11},
pages = {842--853},
year = {2017},
url = {https://doi.org/10.1002/jcc.24713},
doi = {10.1002/JCC.24713},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/KalimanK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KarczynskaCKMJL17,
author = {Agnieszka S. Karczynska and
Cezary Czaplewski and
Pawel Krupa and
Magdalena A. Mozolewska and
Keehyoung Joo and
Jooyoung Lee and
Adam Liwo},
title = {Ergodicity and model quality in template-restrained canonical and
temperature/Hamiltonian replica exchange coarse-grained molecular
dynamics simulations of proteins},
journal = {J. Comput. Chem.},
volume = {38},
number = {31},
pages = {2730--2746},
year = {2017},
url = {https://doi.org/10.1002/jcc.25070},
doi = {10.1002/JCC.25070},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KarczynskaCKMJL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Karton17,
author = {Amir Karton},
title = {How reliable is {DFT} in predicting relative energies of polycyclic
aromatic hydrocarbon isomers? comparison of functionals from different
rungs of jacob's ladder},
journal = {J. Comput. Chem.},
volume = {38},
number = {6},
pages = {370--382},
year = {2017},
url = {https://doi.org/10.1002/jcc.24669},
doi = {10.1002/JCC.24669},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Karton17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KartonSM17,
author = {Amir Karton and
Nitai Sylvetsky and
Jan M. L. Martin},
title = {{W4-17:} {A} diverse and high-confidence dataset of atomization energies
for benchmarking high-level electronic structure methods},
journal = {J. Comput. Chem.},
volume = {38},
number = {24},
pages = {2063--2075},
year = {2017},
url = {https://doi.org/10.1002/jcc.24854},
doi = {10.1002/JCC.24854},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KartonSM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KatoudaN17,
author = {Michio Katouda and
Takahito Nakajima},
title = {MPI/OpenMP hybrid parallel algorithm for resolution of identity second-order
M{\o}ller-Plesset perturbation calculation of analytical energy gradient
for massively parallel multicore supercomputers},
journal = {J. Comput. Chem.},
volume = {38},
number = {8},
pages = {489--507},
year = {2017},
url = {https://doi.org/10.1002/jcc.24701},
doi = {10.1002/JCC.24701},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KatoudaN17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KearnsHWB17,
author = {Fiona L. Kearns and
Phillip S. Hudson and
Henry L. Woodcock and
Stefan Boresch},
title = {Computing converged free energy differences between levels of theory
via nonequilibrium work methods: Challenges and opportunities},
journal = {J. Comput. Chem.},
volume = {38},
number = {16},
pages = {1376--1388},
year = {2017},
url = {https://doi.org/10.1002/jcc.24706},
doi = {10.1002/JCC.24706},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/KearnsHWB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KhanjariEM17,
author = {Neda Khanjari and
Hossein Eslami and
Florian M{\"{u}}ller{-}Plathe},
title = {Adaptive-numerical-bias metadynamics},
journal = {J. Comput. Chem.},
volume = {38},
number = {31},
pages = {2721--2729},
year = {2017},
url = {https://doi.org/10.1002/jcc.25066},
doi = {10.1002/JCC.25066},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KhanjariEM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KimLJBLI17,
author = {Seonghoon Kim and
Jumin Lee and
Sunhwan Jo and
Charles L. Brooks III and
Hui Sun Lee and
Wonpil Im},
title = {{CHARMM-GUI} ligand reader and modeler for {CHARMM} force field generation
of small molecules},
journal = {J. Comput. Chem.},
volume = {38},
number = {21},
pages = {1879--1886},
year = {2017},
url = {https://doi.org/10.1002/jcc.24829},
doi = {10.1002/JCC.24829},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KimLJBLI17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KirkpatrickTK17,
author = {Charles C. Kirkpatrick and
John N. Truong and
Bruce A. Kowert},
title = {d-electron count, ion-pairing and diagonal twist angles in metallo-bis(dithiolene)
complexes},
journal = {J. Comput. Chem.},
volume = {38},
number = {2},
pages = {93--100},
year = {2017},
url = {https://doi.org/10.1002/jcc.24524},
doi = {10.1002/JCC.24524},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KirkpatrickTK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KobayashiJMMATK17,
author = {Chigusa Kobayashi and
Jaewoon Jung and
Yasuhiro Matsunaga and
Takaharu Mori and
Tadashi Ando and
Koichi Tamura and
Motoshi Kamiya and
Yuji Sugita},
title = {{GENESIS} 1.1: {A} hybrid-parallel molecular dynamics simulator with
enhanced sampling algorithms on multiple computational platforms},
journal = {J. Comput. Chem.},
volume = {38},
number = {25},
pages = {2193--2206},
year = {2017},
url = {https://doi.org/10.1002/jcc.24874},
doi = {10.1002/JCC.24874},
timestamp = {Fri, 13 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KobayashiJMMATK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Koput17,
author = {Jacek Koput},
title = {\emph{Ab initio} potential energy surface and vibration-rotation energy
levels of beryllium monohydroxide},
journal = {J. Comput. Chem.},
volume = {38},
number = {1},
pages = {37--43},
year = {2017},
url = {https://doi.org/10.1002/jcc.24515},
doi = {10.1002/JCC.24515},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Koput17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Koput17a,
author = {Jacek Koput},
title = {\emph{Ab initio} potential energy surface and vibration-rotation energy
levels of sulfur dioxide},
journal = {J. Comput. Chem.},
volume = {38},
number = {12},
pages = {892--900},
year = {2017},
url = {https://doi.org/10.1002/jcc.24765},
doi = {10.1002/JCC.24765},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Koput17a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KrausbeckSR17,
author = {Florian Krausbeck and
Jan{-}Grimo Sobez and
Markus Reiher},
title = {Stabilization of activated fragments by shell-wise construction of
an embedding environment},
journal = {J. Comput. Chem.},
volume = {38},
number = {14},
pages = {1023--1038},
year = {2017},
url = {https://doi.org/10.1002/jcc.24749},
doi = {10.1002/JCC.24749},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KrausbeckSR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KrauseK17,
author = {Katharina Krause and
Wim Klopper},
title = {Implementation of the Bethe-Salpeter equation in the {TURBOMOLE} program},
journal = {J. Comput. Chem.},
volume = {38},
number = {6},
pages = {383--388},
year = {2017},
url = {https://doi.org/10.1002/jcc.24688},
doi = {10.1002/JCC.24688},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KrauseK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KrupickaSHAN17,
author = {Martin Krupicka and
Kantharuban Sivalingam and
Lee Huntington and
Alexander A. Auer and
Frank Neese},
title = {A toolchain for the automatic generation of computer codes for correlated
wavefunction calculations},
journal = {J. Comput. Chem.},
volume = {38},
number = {21},
pages = {1853--1868},
year = {2017},
url = {https://doi.org/10.1002/jcc.24833},
doi = {10.1002/JCC.24833},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KrupickaSHAN17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KumarDS17,
author = {Anand Kumar and
Miquel Duran and
Miquel Sol{\`{a}}},
title = {Is coronene better described by Clar's aromatic {\(\pi\)}-sextet model
or by the AdNDP representation?},
journal = {J. Comput. Chem.},
volume = {38},
number = {18},
pages = {1606--1611},
year = {2017},
url = {https://doi.org/10.1002/jcc.24801},
doi = {10.1002/JCC.24801},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KumarDS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LabonteASG17,
author = {Jason W. Labonte and
Jared Adolf{-}Bryfogle and
William R. Schief and
Jeffrey J. Gray},
title = {Residue-centric modeling and design of saccharide and glycoconjugate
structures},
journal = {J. Comput. Chem.},
volume = {38},
number = {5},
pages = {276--287},
year = {2017},
url = {https://doi.org/10.1002/jcc.24679},
doi = {10.1002/JCC.24679},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LabonteASG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Lage-EstebanezO17,
author = {Isabel Lage{-}Estebanez and
Lourdes del Olmo and
Rafael L{\'{o}}pez and
Jos{\'{e}} Manuel Garc{\'{\i}}a de la Vega},
title = {The role of errors related to {DFT} methods in calculations involving
ion pairs of ionic liquids},
journal = {J. Comput. Chem.},
volume = {38},
number = {8},
pages = {530--540},
year = {2017},
url = {https://doi.org/10.1002/jcc.24707},
doi = {10.1002/JCC.24707},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Lage-EstebanezO17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LangeC17,
author = {Jurgens Hendrik de Lange and
Ignacy Cukrowski},
title = {Toward deformation densities for intramolecular interactions without
radical reference states using the fragment, atom, localized, delocalized,
and interatomic {(FALDI)} charge density decomposition scheme},
journal = {J. Comput. Chem.},
volume = {38},
number = {13},
pages = {981--997},
year = {2017},
url = {https://doi.org/10.1002/jcc.24772},
doi = {10.1002/JCC.24772},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LangeC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeHO17,
author = {Nguyen{-}Quoc{-}Khanh Le and
Quang{-}Thai Ho and
Yu{-}Yen Ou},
title = {Incorporating deep learning with convolutional neural networks and
position specific scoring matrices for identifying electron transport
proteins},
journal = {J. Comput. Chem.},
volume = {38},
number = {23},
pages = {2000--2006},
year = {2017},
url = {https://doi.org/10.1002/jcc.24842},
doi = {10.1002/JCC.24842},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeHO17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeeC17,
author = {Kuo{-}Hao Lee and
Jianhan Chen},
title = {Optimization of the {GBMV2} implicit solvent force field for accurate
simulation of protein conformational equilibria},
journal = {J. Comput. Chem.},
volume = {38},
number = {16},
pages = {1332--1341},
year = {2017},
url = {https://doi.org/10.1002/jcc.24734},
doi = {10.1002/JCC.24734},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeeC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeeC17a,
author = {Kuo{-}Hao Lee and
Jianhan Chen},
title = {Efficacy of independence sampling in replica exchange simulations
of ordered and disordered proteins},
journal = {J. Comput. Chem.},
volume = {38},
number = {30},
pages = {2632--2640},
year = {2017},
url = {https://doi.org/10.1002/jcc.24923},
doi = {10.1002/JCC.24923},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeeC17a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LervikRE17,
author = {Anders Lervik and
Enrico Riccardi and
Titus S. van Erp},
title = {PyRETIS: {A} well-done, medium-sized python library for rare events},
journal = {J. Comput. Chem.},
volume = {38},
number = {28},
pages = {2439--2451},
year = {2017},
url = {https://doi.org/10.1002/jcc.24900},
doi = {10.1002/JCC.24900},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LervikRE17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeschDBGDZSS17,
author = {Volker Lesch and
Diddo Diddens and
Carlos E. S. Bernardes and
Benjamin Golub and
Alain Dequidt and
Veronika Zeindlhofer and
Marcello Sega and
Christian Schr{\"{o}}der},
title = {ForConX: {A} forcefield conversion tool based on {XML}},
journal = {J. Comput. Chem.},
volume = {38},
number = {9},
pages = {629--638},
year = {2017},
url = {https://doi.org/10.1002/jcc.24708},
doi = {10.1002/JCC.24708},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeschDBGDZSS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiCA17,
author = {Lin Li and
Arghya Chakravorty and
Emil Alexov},
title = {DelPhiForce, a tool for electrostatic force calculations: Applications
to macromolecular binding},
journal = {J. Comput. Chem.},
volume = {38},
number = {9},
pages = {584--593},
year = {2017},
url = {https://doi.org/10.1002/jcc.24715},
doi = {10.1002/JCC.24715},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiCA17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiangDZW17,
author = {Guangchao Liang and
Nathan J. DeYonker and
Xuan Zhao and
Charles Edwin Webster},
title = {Prediction of the reduction potential in transition-metal containing
complexes: How expensive? For what accuracy?},
journal = {J. Comput. Chem.},
volume = {38},
number = {28},
pages = {2430--2438},
year = {2017},
url = {https://doi.org/10.1002/jcc.24894},
doi = {10.1002/JCC.24894},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiangDZW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LinLC17,
author = {I{-}Hsiang Lin and
Yu{-}Huan Lu and
Hsin{-}Tsung Chen},
title = {Nitrogen-doped C\({}_{\mbox{60}}\) as a robust catalyst for {CO} oxidation},
journal = {J. Comput. Chem.},
volume = {38},
number = {23},
pages = {2041--2046},
year = {2017},
url = {https://doi.org/10.1002/jcc.24851},
doi = {10.1002/JCC.24851},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LinLC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LinLD17,
author = {Zhifeng Lin and
Tian Lu and
Xun{-}Lei Ding},
title = {A theoretical investigation on doping superalkali for triggering considerable
nonlinear optical properties of Si\({}_{\mbox{12}}\)C\({}_{\mbox{12}}\)
nanostructure},
journal = {J. Comput. Chem.},
volume = {38},
number = {18},
pages = {1574--1582},
year = {2017},
url = {https://doi.org/10.1002/jcc.24796},
doi = {10.1002/JCC.24796},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LinLD17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuLH17,
author = {Kuan{-}Yu Liu and
Jie Liu and
John M. Herbert},
title = {Accuracy of finite-difference harmonic frequencies in density functional
theory},
journal = {J. Comput. Chem.},
volume = {38},
number = {19},
pages = {1678--1684},
year = {2017},
url = {https://doi.org/10.1002/jcc.24811},
doi = {10.1002/JCC.24811},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuLH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuWZTW17,
author = {Beibei Liu and
Bao Wang and
Rundong Zhao and
Yiying Tong and
Guo{-}Wei Wei},
title = {{ESES:} Software for Eulerian solvent excluded surface},
journal = {J. Comput. Chem.},
volume = {38},
number = {7},
pages = {446--466},
year = {2017},
url = {https://doi.org/10.1002/jcc.24682},
doi = {10.1002/JCC.24682},
timestamp = {Wed, 11 Sep 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuWZTW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuXFC17,
author = {Xiang{-}Yang Liu and
Pin Xiao and
Wei{-}Hai Fang and
Ganglong Cui},
title = {Theoretical studies of spin state-specific {[2} + 2] and {[5} + 2]
photocycloaddition reactions of \emph{n}-(1-penten-5-yl)maleimide},
journal = {J. Comput. Chem.},
volume = {38},
number = {28},
pages = {2388--2395},
year = {2017},
url = {https://doi.org/10.1002/jcc.24897},
doi = {10.1002/JCC.24897},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuXFC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuZSWH17,
author = {Song Liu and
Lizhe Zhu and
Fu Kit Sheong and
Wei Wang and
Xuhui Huang},
title = {Adaptive partitioning by local density-peaks: An efficient density-based
clustering algorithm for analyzing molecular dynamics trajectories},
journal = {J. Comput. Chem.},
volume = {38},
number = {3},
pages = {152--160},
year = {2017},
url = {https://doi.org/10.1002/jcc.24664},
doi = {10.1002/JCC.24664},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuZSWH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LuckeGKS17,
author = {Andreas L{\"{u}}cke and
Uwe Gerstmann and
Thomas D. K{\"{u}}hne and
Wolf Gero Schmidt},
title = {Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8
{\texttimes} 2) - {(4} {\texttimes} 1) phase transition},
journal = {J. Comput. Chem.},
volume = {38},
number = {26},
pages = {2276--2282},
year = {2017},
url = {https://doi.org/10.1002/jcc.24878},
doi = {10.1002/JCC.24878},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LuckeGKS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LyPMT17,
author = {Uyen Q. Ly and
My{-}Phuong Pham and
Maurice J. Marks and
Thanh N. Truong},
title = {Density functional theory study of mechanism of epoxy-carboxylic acid
curing reaction},
journal = {J. Comput. Chem.},
volume = {38},
number = {14},
pages = {1093--1102},
year = {2017},
url = {https://doi.org/10.1002/jcc.24779},
doi = {10.1002/JCC.24779},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LyPMT17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MahajanS17,
author = {Swapnil Mahajan and
Yves{-}Henri Sanejouand},
title = {Jumping between protein conformers using normal modes},
journal = {J. Comput. Chem.},
volume = {38},
number = {18},
pages = {1622--1630},
year = {2017},
url = {https://doi.org/10.1002/jcc.24803},
doi = {10.1002/JCC.24803},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MahajanS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MargreitterRO17,
author = {Christian Margreitter and
Maria M. Reif and
Chris Oostenbrink},
title = {Update on phosphate and charged post-translationally modified amino
acid parameters in the {GROMOS} force field},
journal = {J. Comput. Chem.},
volume = {38},
number = {10},
pages = {714--720},
year = {2017},
url = {https://doi.org/10.1002/jcc.24733},
doi = {10.1002/JCC.24733},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MargreitterRO17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Martins-CostaR17,
author = {Marilia T. C. Martins{-}Costa and
Manuel F. Ruiz{-}L{\'{o}}pez},
title = {Reaching multi-nanosecond timescales in combined {QM/MM} molecular
dynamics simulations through parallel horsetail sampling},
journal = {J. Comput. Chem.},
volume = {38},
number = {10},
pages = {659--668},
year = {2017},
url = {https://doi.org/10.1002/jcc.24723},
doi = {10.1002/JCC.24723},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Martins-CostaR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MasettiMBFCCR17,
author = {Matteo Masetti and
Francesco Musiani and
Mattia Bernetti and
Federico Falchi and
Andrea Cavalli and
Stefano Ciurli and
Maurizio Recanatini},
title = {Development of a multisite model for Ni(II) ion in solution from thermodynamic
and kinetic data},
journal = {J. Comput. Chem.},
volume = {38},
number = {21},
pages = {1834--1843},
year = {2017},
url = {https://doi.org/10.1002/jcc.24827},
doi = {10.1002/JCC.24827},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MasettiMBFCCR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MatsuzakiY17,
author = {Rei Matsuzaki and
Satoshi Yabushita},
title = {Optimization of complex slater-type functions with analytic derivative
methods for describing photoionization differential cross sections},
journal = {J. Comput. Chem.},
volume = {38},
number = {12},
pages = {910--925},
year = {2017},
url = {https://doi.org/10.1002/jcc.24766},
doi = {10.1002/JCC.24766},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MatsuzakiY17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MatsuzakiY17a,
author = {Rei Matsuzaki and
Satoshi Yabushita},
title = {Calculation of photoionization differential cross sections using complex
Gauss-type orbitals},
journal = {J. Comput. Chem.},
volume = {38},
number = {23},
pages = {2030--2040},
year = {2017},
url = {https://doi.org/10.1002/jcc.24848},
doi = {10.1002/JCC.24848},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MatsuzakiY17a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MaxwellP17,
author = {Peter Maxwell and
Paul L. A. Popelier},
title = {Unfavorable regions in the ramachandran plot: Is it really steric
hindrance? The interacting quantum atoms perspective},
journal = {J. Comput. Chem.},
volume = {38},
number = {29},
pages = {2459--2474},
year = {2017},
url = {https://doi.org/10.1002/jcc.24904},
doi = {10.1002/JCC.24904},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MaxwellP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/McConnellK17,
author = {Sean McConnell and
Johannes K{\"{a}}stner},
title = {Instanton rate constant calculations close to and above the crossover
temperature},
journal = {J. Comput. Chem.},
volume = {38},
number = {30},
pages = {2570--2580},
year = {2017},
url = {https://doi.org/10.1002/jcc.24914},
doi = {10.1002/JCC.24914},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/McConnellK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MeiteiH17,
author = {Oinam Romesh Meitei and
Andreas Hesselmann},
title = {Intramolecular interactions in sterically crowded hydrocarbon molecules},
journal = {J. Comput. Chem.},
volume = {38},
number = {29},
pages = {2500--2508},
year = {2017},
url = {https://doi.org/10.1002/jcc.24908},
doi = {10.1002/JCC.24908},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MeiteiH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MezeyA17,
author = {Paul G. Mezey and
Zoltan Antal},
title = {An alternative to the "Star Path" enhancement of the {ADMA} linear
scaling method for protein modeling},
journal = {J. Comput. Chem.},
volume = {38},
number = {20},
pages = {1774--1779},
year = {2017},
url = {https://doi.org/10.1002/jcc.24817},
doi = {10.1002/JCC.24817},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MezeyA17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MichaelPSA17,
author = {Eleni Michael and
Savvas Polydorides and
Thomas Simonson and
Georgios Archontis},
title = {Simple models for nonpolar solvation: Parameterization and testing},
journal = {J. Comput. Chem.},
volume = {38},
number = {29},
pages = {2509--2519},
year = {2017},
url = {https://doi.org/10.1002/jcc.24910},
doi = {10.1002/JCC.24910},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MichaelPSA17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MillsSSP17,
author = {Matthew J. L. Mills and
Kenneth L. Sale and
Blake A. Simmons and
Paul L. A. Popelier},
title = {Rhorix: An interface between quantum chemical topology and the 3D
graphics program blender},
journal = {J. Comput. Chem.},
volume = {38},
number = {29},
pages = {2538--2552},
year = {2017},
url = {https://doi.org/10.1002/jcc.25054},
doi = {10.1002/JCC.25054},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MillsSSP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MiriyalaR17,
author = {Vijay Madhav Miriyala and
Jan Rez{\'{a}}c},
title = {Description of non-covalent interactions in {SCC-DFTB} methods},
journal = {J. Comput. Chem.},
volume = {38},
number = {10},
pages = {688--697},
year = {2017},
url = {https://doi.org/10.1002/jcc.24725},
doi = {10.1002/JCC.24725},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MiriyalaR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MiyashitaKMST17,
author = {Osamu Miyashita and
Chigusa Kobayashi and
Takaharu Mori and
Yuji Sugita and
Florence Tama},
title = {Flexible fitting to cryo-EM density map using ensemble molecular dynamics
simulations},
journal = {J. Comput. Chem.},
volume = {38},
number = {16},
pages = {1447--1461},
year = {2017},
url = {https://doi.org/10.1002/jcc.24785},
doi = {10.1002/JCC.24785},
timestamp = {Thu, 23 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MiyashitaKMST17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MohammadiaraniV17,
author = {Hossein Mohammadiarani and
Harish Vashisth},
title = {Insulin mimetic peptide {S371} folds into a helical structure},
journal = {J. Comput. Chem.},
volume = {38},
number = {15},
pages = {1158--1166},
year = {2017},
url = {https://doi.org/10.1002/jcc.24746},
doi = {10.1002/JCC.24746},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MohammadiaraniV17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MoraoFRSTBH17,
author = {I{\~{n}}aki Morao and
Dmitri G. Fedorov and
Roger Robinson and
Michelle Southey and
Andrea Townsend{-}Nicholson and
Michael J. Bodkin and
Alexander Heifetz},
title = {Rapid and accurate assessment of GPCR-ligand interactions Using the
fragment molecular orbital-based density-functional tight-binding
method},
journal = {J. Comput. Chem.},
volume = {38},
number = {23},
pages = {1987--1990},
year = {2017},
url = {https://doi.org/10.1002/jcc.24850},
doi = {10.1002/JCC.24850},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MoraoFRSTBH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MoriO17,
author = {Yoshiharu Mori and
Yuko Okamoto},
title = {Conformational changes of ubiquitin under high pressure conditions:
{A} pressure simulated tempering molecular dynamics study},
journal = {J. Comput. Chem.},
volume = {38},
number = {15},
pages = {1167--1173},
year = {2017},
url = {https://doi.org/10.1002/jcc.24767},
doi = {10.1002/JCC.24767},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MoriO17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Munoz-CastroK17,
author = {Alvaro Mu{\~{n}}oz{-}Castro and
Robert Bruce King},
title = {Evaluation of bonding, electron affinity, and optical properties of
M@C\({}_{\mbox{28}}\) {(M} = Zr, Hf, Th, and {U):} Role of d- and
f-orbitals in endohedral fullerenes from relativistic {DFT} calculations},
journal = {J. Comput. Chem.},
volume = {38},
number = {1},
pages = {44--50},
year = {2017},
url = {https://doi.org/10.1002/jcc.24518},
doi = {10.1002/JCC.24518},
timestamp = {Tue, 07 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Munoz-CastroK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Munoz-CastroK17a,
author = {Alvaro Mu{\~{n}}oz{-}Castro and
Robert Bruce King},
title = {On the formation of smaller \emph{p}-block endohedral fullerenes:
Bonding analysis in the E@C\({}_{\mbox{20}}\) {(E} = Si, Ge, Sn, Pb)
series from relativistic {DFT} calculations},
journal = {J. Comput. Chem.},
volume = {38},
number = {19},
pages = {1661--1667},
year = {2017},
url = {https://doi.org/10.1002/jcc.24809},
doi = {10.1002/JCC.24809},
timestamp = {Tue, 07 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Munoz-CastroK17a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MyersP17,
author = {Christopher G. Myers and
B. Montgomery Pettitt},
title = {Phage-like packing structures with mean field sequence dependence},
journal = {J. Comput. Chem.},
volume = {38},
number = {15},
pages = {1191--1197},
year = {2017},
url = {https://doi.org/10.1002/jcc.24727},
doi = {10.1002/JCC.24727},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MyersP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NakaiYN17,
author = {Hiromi Nakai and
Takeshi Yoshikawa and
Yutaro Nonaka},
title = {Efficient pole-search algorithm for dynamic polarizability: Toward
alternative excited-state calculation for large systems},
journal = {J. Comput. Chem.},
volume = {38},
number = {1},
pages = {7--14},
year = {2017},
url = {https://doi.org/10.1002/jcc.24507},
doi = {10.1002/JCC.24507},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NakaiYN17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NakanoYHSN17,
author = {Masahiko Nakano and
Takeshi Yoshikawa and
So Hirata and
Junji Seino and
Hiromi Nakai},
title = {Computerized implementation of higher-order electron-correlation methods
and their linear-scaling divide-and-conquer extensions},
journal = {J. Comput. Chem.},
volume = {38},
number = {29},
pages = {2520--2527},
year = {2017},
url = {https://doi.org/10.1002/jcc.24912},
doi = {10.1002/JCC.24912},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NakanoYHSN17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NamsaniGAS17,
author = {Sadanandam Namsani and
Bhasker Gahtori and
Sushil Auluck and
Jayant K. Singh},
title = {An interaction potential to study the thermal structure evolution
of a thermoelectric material: {\(\beta\)}-Cu\({}_{\mbox{2}}\)Se},
journal = {J. Comput. Chem.},
volume = {38},
number = {25},
pages = {2161--2170},
year = {2017},
url = {https://doi.org/10.1002/jcc.24865},
doi = {10.1002/JCC.24865},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NamsaniGAS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NgPG17,
author = {Cathy Ng and
Padmavathy Nandha Premnath and
Olgun Guvench},
title = {Rigidity and flexibility in the tetrasaccharide linker of proteoglycans
from atomic-resolution molecular simulation},
journal = {J. Comput. Chem.},
volume = {38},
number = {16},
pages = {1438--1446},
year = {2017},
url = {https://doi.org/10.1002/jcc.24738},
doi = {10.1002/JCC.24738},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NgPG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NguyenW17,
author = {Duc Duy Nguyen and
Guo{-}Wei Wei},
title = {The impact of surface area, volume, curvature, and Lennard-Jones potential
to solvation modeling},
journal = {J. Comput. Chem.},
volume = {38},
number = {1},
pages = {24--36},
year = {2017},
url = {https://doi.org/10.1002/jcc.24512},
doi = {10.1002/JCC.24512},
timestamp = {Mon, 01 Feb 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/NguyenW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NguyenWW17,
author = {Duc Duy Nguyen and
Bao Wang and
Guo{-}Wei Wei},
title = {Accurate, robust, and reliable calculations of Poisson-Boltzmann binding
energies},
journal = {J. Comput. Chem.},
volume = {38},
number = {13},
pages = {941--948},
year = {2017},
url = {https://doi.org/10.1002/jcc.24757},
doi = {10.1002/JCC.24757},
timestamp = {Wed, 11 Sep 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NguyenWW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NishimotoF17,
author = {Yoshio Nishimoto and
Dmitri G. Fedorov},
title = {Three-body expansion of the fragment molecular orbital method combined
with density-functional tight-binding},
journal = {J. Comput. Chem.},
volume = {38},
number = {7},
pages = {406--418},
year = {2017},
url = {https://doi.org/10.1002/jcc.24693},
doi = {10.1002/JCC.24693},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NishimotoF17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NozakiS17,
author = {Daijiro Nozaki and
Wolf Gero Schmidt},
title = {Current density analysis of electron transport through molecular wires
in open quantum systems},
journal = {J. Comput. Chem.},
volume = {38},
number = {19},
pages = {1685--1692},
year = {2017},
url = {https://doi.org/10.1002/jcc.24812},
doi = {10.1002/JCC.24812},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NozakiS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OhnoKIS17,
author = {Koichi Ohno and
Naoki Kishimoto and
Takeaki Iwamoto and
Hiroko Satoh},
title = {Global exploration of isomers and isomerization channels on the quantum
chemical potential energy surface of H\({}_{\mbox{3}}\)CNO\({}_{\mbox{3}}\)},
journal = {J. Comput. Chem.},
volume = {38},
number = {10},
pages = {669--687},
year = {2017},
url = {https://doi.org/10.1002/jcc.24732},
doi = {10.1002/JCC.24732},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/OhnoKIS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OliverHPR17,
author = {Antoni Oliver and
Christopher A. Hunter and
Rafel Prohens and
Josep L. Rossell{\'{o}}},
title = {A surface site interaction point methodology for macromolecules and
huge molecular databases},
journal = {J. Comput. Chem.},
volume = {38},
number = {7},
pages = {419--426},
year = {2017},
url = {https://doi.org/10.1002/jcc.24695},
doi = {10.1002/JCC.24695},
timestamp = {Tue, 29 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/OliverHPR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OlsonLY17,
author = {Mark A. Olson and
Michael S. Lee and
In{-}Chul Yeh},
title = {Membrane insertion of fusion peptides from Ebola and Marburg viruses
studied by replica-exchange molecular dynamics simulations},
journal = {J. Comput. Chem.},
volume = {38},
number = {16},
pages = {1342--1352},
year = {2017},
url = {https://doi.org/10.1002/jcc.24717},
doi = {10.1002/JCC.24717},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OlsonLY17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OpletalPBR17,
author = {George Opletal and
Timothy C. Petersen and
Amanda S. Barnard and
Salvy P. Russo},
title = {On reverse Monte Carlo constraints and model reproduction},
journal = {J. Comput. Chem.},
volume = {38},
number = {17},
pages = {1547--1551},
year = {2017},
url = {https://doi.org/10.1002/jcc.24799},
doi = {10.1002/JCC.24799},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OpletalPBR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OrenhaSHG17,
author = {Renato Pereira Orenha and
R{\'{e}}gis Tadeu Santiago and
Roberto Luiz Andrade Haiduke and
S{\'{e}}rgio Emanuel Galembeck},
title = {How computational methods and relativistic effects influence the study
of chemical reactions involving Ru-NO complexes?},
journal = {J. Comput. Chem.},
volume = {38},
number = {12},
pages = {883--891},
year = {2017},
url = {https://doi.org/10.1002/jcc.24762},
doi = {10.1002/JCC.24762},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OrenhaSHG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PagliaiMCMB17,
author = {Marco Pagliai and
Giordano Mancini and
Ivan Carnimeo and
Nicola De Mitri and
Vincenzo Barone},
title = {Electronic absorption spectra of pyridine and nicotine in aqueous
solution with a combined molecular dynamics and polarizable {QM/MM}
approach},
journal = {J. Comput. Chem.},
volume = {38},
number = {6},
pages = {319--335},
year = {2017},
url = {https://doi.org/10.1002/jcc.24683},
doi = {10.1002/JCC.24683},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PagliaiMCMB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PangLZ17,
author = {Yujia Pang and
Wenliang Li and
Jingping Zhang},
title = {Gas adsorption in Mg-porphyrin-based porous organic frameworks: {A}
computational simulation by first-principles derived force field},
journal = {J. Comput. Chem.},
volume = {38},
number = {24},
pages = {2100--2107},
year = {2017},
url = {https://doi.org/10.1002/jcc.24858},
doi = {10.1002/JCC.24858},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PangLZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PappKK17,
author = {Tamara Papp and
L{\'{a}}szl{\'{o}} E. Koll{\'{a}}r and
Tam{\'{a}}s K{\'{e}}gl},
title = {Theoretical insights into the nature of Pt{\unicode{8210}}Sn bond:
Reevaluating the bonding/back-bonding properties of trichlorostannate
with comparison to the cyano ligand},
journal = {J. Comput. Chem.},
volume = {38},
number = {19},
pages = {1712--1726},
year = {2017},
url = {https://doi.org/10.1002/jcc.24815},
doi = {10.1002/JCC.24815},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PappKK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PappRJCP17,
author = {D{\'{o}}ra Papp and
Petra Rov{\'{o}} and
Imre J{\'{a}}kli and
Attila G. Cs{\'{a}}sz{\'{a}}r and
Andr{\'{a}}s Perczel},
title = {Four faces of the interaction between ions and aromatic rings},
journal = {J. Comput. Chem.},
volume = {38},
number = {20},
pages = {1762--1773},
year = {2017},
url = {https://doi.org/10.1002/jcc.24816},
doi = {10.1002/JCC.24816},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PappRJCP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Partovi-AzarK17,
author = {Pouya Partovi{-}Azar and
Payam Kaghazchi},
title = {Time-dependent density functional theory study on direction-dependent
electron and hole transfer processes in molecular systems},
journal = {J. Comput. Chem.},
volume = {38},
number = {10},
pages = {698--703},
year = {2017},
url = {https://doi.org/10.1002/jcc.24730},
doi = {10.1002/JCC.24730},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Partovi-AzarK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PasslerH17,
author = {Peter P. Passler and
Thomas S. Hofer},
title = {Conserving the linear momentum in stochastic dynamics: Dissipative
particle dynamics as a general strategy to achieve local thermostatization
in molecular dynamics simulations},
journal = {J. Comput. Chem.},
volume = {38},
number = {5},
pages = {265--275},
year = {2017},
url = {https://doi.org/10.1002/jcc.24677},
doi = {10.1002/JCC.24677},
timestamp = {Sun, 25 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PasslerH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PedregalSGMM17,
author = {Jaime Rodr{\'{\i}}guez{-}Guerra Pedregal and
Giuseppe Sciortino and
Jordi Guasp and
Mart{\'{\i}} Municoy and
Jean{-}Didier Mar{\'{e}}chal},
title = {GaudiMM: {A} modular multi-objective platform for molecular modeling},
journal = {J. Comput. Chem.},
volume = {38},
number = {24},
pages = {2118--2126},
year = {2017},
url = {https://doi.org/10.1002/jcc.24847},
doi = {10.1002/JCC.24847},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PedregalSGMM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PiccardoS17,
author = {Matteo Piccardo and
Alessandro Soncini},
title = {A full-pivoting algorithm for the Cholesky decomposition of two-electron
repulsion and spin-orbit coupling integrals},
journal = {J. Comput. Chem.},
volume = {38},
number = {32},
pages = {2775--2783},
year = {2017},
url = {https://doi.org/10.1002/jcc.25062},
doi = {10.1002/JCC.25062},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PiccardoS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Pilme17,
author = {Julien Pilm{\'{e}}},
title = {Electron localization function from density components},
journal = {J. Comput. Chem.},
volume = {38},
number = {4},
pages = {204--210},
year = {2017},
url = {https://doi.org/10.1002/jcc.24672},
doi = {10.1002/JCC.24672},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Pilme17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Pino-RiosYIRCFT17,
author = {Ricardo Pino{-}Rios and
Osvaldo Ya{\~{n}}ez and
Diego Inostroza and
Lina Ruiz and
Carlos C{\'{a}}rdenas and
Patricio Fuentealba and
William Tiznado},
title = {Proposal of a simple and effective local reactivity descriptor through
a topological analysis of an orbital-weighted fukui function},
journal = {J. Comput. Chem.},
volume = {38},
number = {8},
pages = {481--488},
year = {2017},
url = {https://doi.org/10.1002/jcc.24699},
doi = {10.1002/JCC.24699},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Pino-RiosYIRCFT17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PirojsirikulGWW17,
author = {Teerapong Pirojsirikul and
Andreas W. G{\"{o}}tz and
John H. Weare and
Ross C. Walker and
Karol Kowalski and
Marat Valiev},
title = {Combined quantum-mechanical molecular mechanics calculations with
NWChem and {AMBER:} Excited state properties of green fluorescent
protein chromophore analogue in aqueous solution},
journal = {J. Comput. Chem.},
volume = {38},
number = {18},
pages = {1631--1639},
year = {2017},
url = {https://doi.org/10.1002/jcc.24804},
doi = {10.1002/JCC.24804},
timestamp = {Wed, 02 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/PirojsirikulGWW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PohlHT17,
author = {Vincent Pohl and
Gunter Hermann and
Jean Christophe Tremblay},
title = {An open-source framework for analyzing \emph{N}-electron dynamics.
I. Multideterminantal wave functions},
journal = {J. Comput. Chem.},
volume = {38},
number = {17},
pages = {1515--1527},
year = {2017},
url = {https://doi.org/10.1002/jcc.24792},
doi = {10.1002/JCC.24792},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PohlHT17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PrachtBG17,
author = {Philipp Pracht and
Christoph Alexander Bauer and
Stefan Grimme},
title = {Automated and efficient quantum chemical determination and energetic
ranking of molecular protonation sites},
journal = {J. Comput. Chem.},
volume = {38},
number = {30},
pages = {2618--2631},
year = {2017},
url = {https://doi.org/10.1002/jcc.24922},
doi = {10.1002/JCC.24922},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PrachtBG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RakhiS17,
author = {Ramachandran Rakhi and
Cherumuttathu H. Suresh},
title = {A {DFT} study on 1, 4-dihydro-1, 4-azaborinine annulated linear polyacenes:
Absorption spectra, singlet-triplet energy gap, aromaticity, and {HOMO-LUMO}
energy modulation},
journal = {J. Comput. Chem.},
volume = {38},
number = {26},
pages = {2232--2240},
year = {2017},
url = {https://doi.org/10.1002/jcc.24868},
doi = {10.1002/JCC.24868},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RakhiS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RamanLDM17,
author = {E. Prabhu Raman and
Sirish Kaushik Lakkaraju and
Rajiah Aldrin Denny and
Alexander D. MacKerell Jr.},
title = {Estimation of relative free energies of binding using pre-computed
ensembles based on the single-step free energy perturbation and the
site-identification by Ligand competitive saturation approaches},
journal = {J. Comput. Chem.},
volume = {38},
number = {15},
pages = {1238--1251},
year = {2017},
url = {https://doi.org/10.1002/jcc.24522},
doi = {10.1002/JCC.24522},
timestamp = {Thu, 04 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RamanLDM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Raskovalov17,
author = {Anton A. Raskovalov},
title = {A new extension of classical molecular dynamics: An electron transfer
algorithm},
journal = {J. Comput. Chem.},
volume = {38},
number = {12},
pages = {926--932},
year = {2017},
url = {https://doi.org/10.1002/jcc.24755},
doi = {10.1002/JCC.24755},
timestamp = {Thu, 31 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Raskovalov17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RemyaS17,
author = {Premaja R. Remya and
Cherumuttathu H. Suresh},
title = {Theoretical evidence for bond stretch isomerism in Grubbs olefin metathesis},
journal = {J. Comput. Chem.},
volume = {38},
number = {19},
pages = {1704--1711},
year = {2017},
url = {https://doi.org/10.1002/jcc.24814},
doi = {10.1002/JCC.24814},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RemyaS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RogersN17,
author = {Ian L. Rogers and
Kevin J. Naidoo},
title = {Producing {DFT/MM} enzyme reaction trajectories from {SCC-DFTB/MM}
driving forces to probe the underlying electronics of a glycosyltransferase
reaction},
journal = {J. Comput. Chem.},
volume = {38},
number = {20},
pages = {1789--1798},
year = {2017},
url = {https://doi.org/10.1002/jcc.24820},
doi = {10.1002/JCC.24820},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RogersN17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RomboutsEL17,
author = {Jeroen Rombouts and
Andreas W. Ehlers and
Koop Lammertsma},
title = {A quantitative analysis of light-driven charge transfer processes
using voronoi partitioning of time dependent DFT-derived electron
densities},
journal = {J. Comput. Chem.},
volume = {38},
number = {20},
pages = {1811--1818},
year = {2017},
url = {https://doi.org/10.1002/jcc.24822},
doi = {10.1002/JCC.24822},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RomboutsEL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RubesovaJS17,
author = {Martina Rubesov{\'{a}} and
Veronika Jur{\'{a}}skov{\'{a}} and
Petr Slav{\'{\i}}cek},
title = {Efficient modeling of liquid phase photoemission spectra and reorganization
energies: Difficult case of multiply charged anions},
journal = {J. Comput. Chem.},
volume = {38},
number = {7},
pages = {427--437},
year = {2017},
url = {https://doi.org/10.1002/jcc.24696},
doi = {10.1002/JCC.24696},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RubesovaJS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RubezEVKBH17,
author = {Ga{\"{e}}tan Rubez and
Jean{-}Matthieu Etancelin and
Xavier Vigouroux and
Micha{\"{e}}l Krajecki and
Jean{-}Charles Boisson and
Eric Henon},
title = {{GPU} accelerated implementation of {NCI} calculations using promolecular
density},
journal = {J. Comput. Chem.},
volume = {38},
number = {14},
pages = {1071--1083},
year = {2017},
url = {https://doi.org/10.1002/jcc.24786},
doi = {10.1002/JCC.24786},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RubezEVKBH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RudorffWGS17,
author = {Guido Falk von Rudorff and
Tobias Watermann and
Xiangyang Guo and
Daniel Sebastiani},
title = {Conformational Space of a Polyphilic Molecule with a Fluorophilic
Side Chain Integrated in a {DPPC} Bilayer},
journal = {J. Comput. Chem.},
volume = {38},
number = {9},
pages = {576--583},
year = {2017},
url = {https://doi.org/10.1002/jcc.24711},
doi = {10.1002/JCC.24711},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RudorffWGS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SakkalRA17,
author = {Leon A. Sakkal and
Kyle Z. Rajkowski and
Roger S. Armen},
title = {Prediction of consensus binding mode geometries for related chemical
series of positive allosteric modulators of adenosine and muscarinic
acetylcholine receptors},
journal = {J. Comput. Chem.},
volume = {38},
number = {15},
pages = {1209--1228},
year = {2017},
url = {https://doi.org/10.1002/jcc.24728},
doi = {10.1002/JCC.24728},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SakkalRA17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Sanchez17,
author = {Hern{\'{a}}n R. S{\'{a}}nchez},
title = {Revisiting the thermochemistry of chlorine fluorides},
journal = {J. Comput. Chem.},
volume = {38},
number = {22},
pages = {1930--1940},
year = {2017},
url = {https://doi.org/10.1002/jcc.24838},
doi = {10.1002/JCC.24838},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Sanchez17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Sancho-GarciaPS17,
author = {Juan Carlos Sancho{-}Garc{\'{\i}}a and
{\'{A}}ngel J. P{\'{e}}rez{-}Jim{\'{e}}nez and
Marika Savarese and
{\'{E}}ric Br{\'{e}}mond and
Carlo Adamo},
title = {Determining the role of the underlying orbital-dependence of {PBE0-DH}
and {PBE-QIDH} double-hybrid density functionals},
journal = {J. Comput. Chem.},
volume = {38},
number = {17},
pages = {1509--1514},
year = {2017},
url = {https://doi.org/10.1002/jcc.24788},
doi = {10.1002/JCC.24788},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Sancho-GarciaPS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SandhiyaZ17,
author = {Lakshmanan Sandhiya and
Hendrik Zipse},
title = {O{\unicode{8210}}O bond homolysis in hydrogen peroxide},
journal = {J. Comput. Chem.},
volume = {38},
number = {25},
pages = {2186--2192},
year = {2017},
url = {https://doi.org/10.1002/jcc.24870},
doi = {10.1002/JCC.24870},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SandhiyaZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SavareseRFAERC17,
author = {Marika Savarese and
Umberto Raucci and
Ryoichi Fukuda and
Carlo Adamo and
Masahiro Ehara and
Nadia Rega and
Ilaria Ciofini},
title = {Comparing the performance of {TD-DFT} and {SAC-CI} methods in the
description of excited states potential energy surfaces: An excited
state proton transfer reaction as case study},
journal = {J. Comput. Chem.},
volume = {38},
number = {14},
pages = {1084--1092},
year = {2017},
url = {https://doi.org/10.1002/jcc.24780},
doi = {10.1002/JCC.24780},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SavareseRFAERC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchieschkeRFHH17,
author = {Nils Schieschke and
Roberto Di Remigio and
Luca Frediani and
Johannes Heuser and
Sebastian H{\"{o}}fener},
title = {Combining frozen-density embedding with the conductor-like screening
model using Lagrangian techniques for response properties},
journal = {J. Comput. Chem.},
volume = {38},
number = {19},
pages = {1693--1703},
year = {2017},
url = {https://doi.org/10.1002/jcc.24813},
doi = {10.1002/JCC.24813},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchieschkeRFHH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchlederFA17,
author = {Gabriel R. Schleder and
Adalberto Fazzio and
Jeverson T. Arantes},
title = {Dynamic covalent bond from first principles: Diarylbibenzofuranone
structural, electronic, and oxidation studies},
journal = {J. Comput. Chem.},
volume = {38},
number = {31},
pages = {2675--2679},
year = {2017},
url = {https://doi.org/10.1002/jcc.24899},
doi = {10.1002/JCC.24899},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SchlederFA17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchlunsFGNJV17,
author = {Danny Schl{\"{u}}ns and
Mirko Franchini and
Andreas W. G{\"{o}}tz and
Johannes Neugebauer and
Christoph R. Jacob and
Lucas Visscher},
title = {Analytical gradients for subsystem density functional theory within
the slater-function-based amsterdam density functional program},
journal = {J. Comput. Chem.},
volume = {38},
number = {4},
pages = {238--249},
year = {2017},
url = {https://doi.org/10.1002/jcc.24670},
doi = {10.1002/JCC.24670},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchlunsFGNJV17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SebestaBDMMGTMB17,
author = {Filip Sebesta and
Mateusz Z. Brela and
Silvia D{\'{\i}}az and
Sebastian Miranda and
Jane S. Murray and
Soledad Guti{\'{e}}rrez{-}Oliva and
Alejandro Toro{-}Labb{\'{e}} and
Artur Michalak and
Jaroslav V. Burda},
title = {The influence of the metal cations and microhydration on the reaction
trajectory of the {N3} {[LEFT} {RIGHT} {ARROW]} {O2} thymine proton
transfer: Quantum mechanical study},
journal = {J. Comput. Chem.},
volume = {38},
number = {31},
pages = {2680--2692},
year = {2017},
url = {https://doi.org/10.1002/jcc.24911},
doi = {10.1002/JCC.24911},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SebestaBDMMGTMB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SesmeroBT17,
author = {Ester Sesmero and
Jodian A. Brown and
Ian F. Thorpe},
title = {Molecular simulations to delineate functional conformational transitions
in the {HCV} polymerase},
journal = {J. Comput. Chem.},
volume = {38},
number = {15},
pages = {1125--1137},
year = {2017},
url = {https://doi.org/10.1002/jcc.24662},
doi = {10.1002/JCC.24662},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SesmeroBT17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShahMMKKPRRRYM17,
author = {Jindal K. Shah and
Eliseo Marin{-}Rimoldi and
Ryan Gotchy Mullen and
Brian P. Keene and
Sandip Khan and
Andrew S. Paluch and
Neeraj Rai and
Lucienne L. Romanielo and
Thomas W. Rosch and
Brian Yoo and
Edward J. Maginn},
title = {Cassandra: An open source Monte Carlo package for molecular simulation},
journal = {J. Comput. Chem.},
volume = {38},
number = {19},
pages = {1727--1739},
year = {2017},
url = {https://doi.org/10.1002/jcc.24807},
doi = {10.1002/JCC.24807},
timestamp = {Sun, 12 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ShahMMKKPRRRYM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SharmaK17,
author = {Ity Sharma and
George A. Kaminski},
title = {Using polarizable {POSSIM} force field and fuzzy-border continuum
solvent model to calculate p\emph{K}\({}_{\mbox{a}}\) shifts of protein
residues},
journal = {J. Comput. Chem.},
volume = {38},
number = {2},
pages = {65--80},
year = {2017},
url = {https://doi.org/10.1002/jcc.24519},
doi = {10.1002/JCC.24519},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SharmaK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShenDZ17,
author = {Hujun Shen and
Mingsen Deng and
Yachao Zhang},
title = {Extension of {CAVS} coarse-grained model to phospholipid membranes:
The importance of electrostatics},
journal = {J. Comput. Chem.},
volume = {38},
number = {13},
pages = {971--980},
year = {2017},
url = {https://doi.org/10.1002/jcc.24770},
doi = {10.1002/JCC.24770},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShenDZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SiegbahnL17,
author = {Per E. M. Siegbahn and
Xichen Li},
title = {Cluster size convergence for the energetics of the oxygen evolving
complex in {PSII}},
journal = {J. Comput. Chem.},
volume = {38},
number = {25},
pages = {2157--2160},
year = {2017},
url = {https://doi.org/10.1002/jcc.24863},
doi = {10.1002/JCC.24863},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SiegbahnL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SieradzanJ17,
author = {Adam K. Sieradzan and
Rafal Jakubowski},
title = {Introduction of steered molecular dynamics into {UNRES} coarse-grained
simulations package},
journal = {J. Comput. Chem.},
volume = {38},
number = {8},
pages = {553--562},
year = {2017},
url = {https://doi.org/10.1002/jcc.24685},
doi = {10.1002/JCC.24685},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SieradzanJ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SilvaBNB17,
author = {Vitor H. Menezes da Silva and
Ana Paula de Lima Batista and
Oscar Navarro and
Ataualpa A. C. Braga},
title = {Theoretical study on selectivity trends in (\emph{N}-heterocyclic
carbene)-Pd catalyzed mizoroki-heck reactions: Exploring density functionals
methods and molecular models},
journal = {J. Comput. Chem.},
volume = {38},
number = {28},
pages = {2371--2377},
year = {2017},
url = {https://doi.org/10.1002/jcc.24867},
doi = {10.1002/JCC.24867},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SilvaBNB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SinhaMP17,
author = {Sudipta Kumar Sinha and
Mohit Mehta and
Sandeep Patel},
title = {A charge equilibration formalism for treating charge transfer effects
in {MD} simulations: Application to water clusters},
journal = {J. Comput. Chem.},
volume = {38},
number = {16},
pages = {1389--1409},
year = {2017},
url = {https://doi.org/10.1002/jcc.24789},
doi = {10.1002/JCC.24789},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SinhaMP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SnaminaMP17,
author = {Mateusz Snamina and
Grzegorz Mazur and
Piotr Petelenz},
title = {Partial atomic multipoles for internally consistent microelectrostatic
calculations},
journal = {J. Comput. Chem.},
volume = {38},
number = {28},
pages = {2420--2429},
year = {2017},
url = {https://doi.org/10.1002/jcc.24903},
doi = {10.1002/JCC.24903},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SnaminaMP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SodeC17,
author = {Olaseni Sode and
Jasmine N. Cherry},
title = {Development of a Flexible-Monomer Two-Body Carbon Dioxide Potential
and Its Application to Clusters up to (CO\({}_{\mbox{2}}\))\({}_{\mbox{13}}\)},
journal = {J. Comput. Chem.},
volume = {38},
number = {32},
pages = {2763--2774},
year = {2017},
url = {https://doi.org/10.1002/jcc.25053},
doi = {10.1002/JCC.25053},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SodeC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SongCMMS17,
author = {Bin Song and
Nathaniel Charest and
Herbert Alexander Morriss{-}Andrews and
Valeria Molinero and
Joan{-}Emma Shea},
title = {Systematic derivation of implicit solvent models for the study of
polymer collapse},
journal = {J. Comput. Chem.},
volume = {38},
number = {16},
pages = {1353--1361},
year = {2017},
url = {https://doi.org/10.1002/jcc.24754},
doi = {10.1002/JCC.24754},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SongCMMS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/StarekFBT17,
author = {Greg Starek and
J. Alfredo Freites and
Simon Bern{\`{e}}che and
Douglas J. Tobias},
title = {Gating energetics of a voltage-dependent K\({}^{\mbox{+}}\) channel
pore domain},
journal = {J. Comput. Chem.},
volume = {38},
number = {16},
pages = {1472--1478},
year = {2017},
url = {https://doi.org/10.1002/jcc.24742},
doi = {10.1002/JCC.24742},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/StarekFBT17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SteinmannFGMMS17,
author = {Stephan N. Steinmann and
Paul Fleurat{-}Lessard and
Andreas W. G{\"{o}}tz and
Carine Michel and
Rodrigo Ferreira de Morais and
Philippe Sautet},
title = {Molecular mechanics models for the image charge, a comment on "including
image charge effects in the molecular dynamics simulations of molecules
on metal surfaces"},
journal = {J. Comput. Chem.},
volume = {38},
number = {24},
pages = {2127--2129},
year = {2017},
url = {https://doi.org/10.1002/jcc.24861},
doi = {10.1002/JCC.24861},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SteinmannFGMMS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SuessHB17,
author = {Christian J. Suess and
Jonathan D. Hirst and
Nicholas A. Besley},
title = {Quantum chemical calculations of tryptophan {\(\rightarrow\)} heme
electron and excitation energy transfer rates in myoglobin},
journal = {J. Comput. Chem.},
volume = {38},
number = {17},
pages = {1495--1502},
year = {2017},
url = {https://doi.org/10.1002/jcc.24793},
doi = {10.1002/JCC.24793},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SuessHB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SumiyaTM17,
author = {Yosuke Sumiya and
Tetsuya Taketsugu and
Satoshi Maeda},
title = {Full rate constant matrix contraction method for obtaining branching
ratio of unimolecular decomposition},
journal = {J. Comput. Chem.},
volume = {38},
number = {2},
pages = {101--109},
year = {2017},
url = {https://doi.org/10.1002/jcc.24526},
doi = {10.1002/JCC.24526},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SumiyaTM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SunYZSLD17,
author = {Lei Sun and
Li Yang and
Ya{-}dong Zhang and
Qi Shi and
Rui{-}Feng Lu and
Wei{-}Qiao Deng},
title = {Accurate van der Waals force field for gas adsorption in porous materials},
journal = {J. Comput. Chem.},
volume = {38},
number = {23},
pages = {1991--1999},
year = {2017},
url = {https://doi.org/10.1002/jcc.24832},
doi = {10.1002/JCC.24832},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SunYZSLD17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SurakhotLCPSKKI17,
author = {Yaowarat Surakhot and
Viktor Laszlo and
Chirawat Chitpakdee and
Vinich Promarak and
Taweesak Sudyoadsuk and
Nawee Kungwan and
Tim Kowalczyk and
Stephan Irle and
Siriporn Jungsuttiwong},
title = {Theoretical rationalization for reduced charge recombination in bulky
carbazole-based sensitizers in solar cells},
journal = {J. Comput. Chem.},
volume = {38},
number = {12},
pages = {901--909},
year = {2017},
url = {https://doi.org/10.1002/jcc.24751},
doi = {10.1002/JCC.24751},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SurakhotLCPSKKI17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SuzukiMM17,
author = {Kimichi Suzuki and
Keiji Morokuma and
Satoshi Maeda},
title = {Multistructural microiteration technique for geometry optimization
and reaction path calculation in large systems},
journal = {J. Comput. Chem.},
volume = {38},
number = {26},
pages = {2213--2221},
year = {2017},
url = {https://doi.org/10.1002/jcc.24857},
doi = {10.1002/JCC.24857},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SuzukiMM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SzczepaniakM17,
author = {Marek Szczepaniak and
Jerzy Moc},
title = {Anomerization reaction of bare and microhydrated d-erythrose via explicitly
correlated coupled cluster approach. Two water molecules are optimal},
journal = {J. Comput. Chem.},
volume = {38},
number = {5},
pages = {288--303},
year = {2017},
url = {https://doi.org/10.1002/jcc.24680},
doi = {10.1002/JCC.24680},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SzczepaniakM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SzczepanikSAPDK17,
author = {Dariusz W. Szczepanik and
Miquel Sol{\`{a}} and
Marcin Andrzejak and
Barbara Pawelek and
Justyna Dominikowska and
Mercedes Kukulka and
Karol Dyduch and
Tadeusz M. Krygowski and
Halina Szatylowicz},
title = {The role of the long-range exchange corrections in the description
of electron delocalization in aromatic species},
journal = {J. Comput. Chem.},
volume = {38},
number = {18},
pages = {1640--1654},
year = {2017},
url = {https://doi.org/10.1002/jcc.24805},
doi = {10.1002/JCC.24805},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SzczepanikSAPDK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SzefczykGWA17,
author = {Borys Szefczyk and
Dawid Grabarek and
Elzbieta Walczak and
Tadeusz Andruni{\'{o}}w},
title = {Excited-state minima and emission energies of retinal chromophore
analogues: Performance of {CASSCF} and {CC2} methods as compared with
{CASPT2}},
journal = {J. Comput. Chem.},
volume = {38},
number = {20},
pages = {1799--1810},
year = {2017},
url = {https://doi.org/10.1002/jcc.24821},
doi = {10.1002/JCC.24821},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SzefczykGWA17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Tachikawa17,
author = {Hiroto Tachikawa},
title = {Effects of zero point vibration on the reaction dynamics of water
dimer cations following ionization},
journal = {J. Comput. Chem.},
volume = {38},
number = {17},
pages = {1503--1508},
year = {2017},
url = {https://doi.org/10.1002/jcc.24783},
doi = {10.1002/JCC.24783},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Tachikawa17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TanakaKYN17,
author = {Yuichi Tanaka and
Yukio Kawashima and
Norio Yoshida and
Haruyuki Nakano},
title = {Solvatochromism and preferential solvation of Brooker's merocyanine
in water-methanol mixtures},
journal = {J. Comput. Chem.},
volume = {38},
number = {28},
pages = {2411--2419},
year = {2017},
url = {https://doi.org/10.1002/jcc.24902},
doi = {10.1002/JCC.24902},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TanakaKYN17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TommasoBMBRDFGC17,
author = {Stefania Di Tommaso and
Diane Bousquet and
Delphine Moulin and
Fr{\'{e}}d{\'{e}}ric Baltenneck and
Priscilla Riva and
Herv{\'{e}} David and
Aziz Fadli and
J{\'{e}}r{\^{o}}me Gomar and
Ilaria Ciofini and
Carlo Adamo},
title = {Theoretical approaches for predicting the color of rigid dyes in solution},
journal = {J. Comput. Chem.},
volume = {38},
number = {13},
pages = {998--1004},
year = {2017},
url = {https://doi.org/10.1002/jcc.24774},
doi = {10.1002/JCC.24774},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TommasoBMBRDFGC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Tonddast-Navaei17,
author = {Sam Tonddast{-}Navaei and
Bharath Srinivasan and
Jeffrey Skolnick},
title = {On the importance of composite protein multiple ligand interactions
in protein pockets},
journal = {J. Comput. Chem.},
volume = {38},
number = {15},
pages = {1252--1259},
year = {2017},
url = {https://doi.org/10.1002/jcc.24523},
doi = {10.1002/JCC.24523},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Tonddast-Navaei17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Torrent-Sucarrat17,
author = {Miquel Torrent{-}Sucarrat and
Sara Navarro and
Fernando P. Coss{\'{\i}}o and
Josep M. Anglada and
Josep M. Luis},
title = {Relevance of the {DFT} method to study expanded porphyrins with different
topologies},
journal = {J. Comput. Chem.},
volume = {38},
number = {32},
pages = {2819--2828},
year = {2017},
url = {https://doi.org/10.1002/jcc.25074},
doi = {10.1002/JCC.25074},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Torrent-Sucarrat17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Tsipis17,
author = {Athanassios C. Tsipis},
title = {Exploring possible reaction pathways for the o-atom transfer reactions
to unsaturated substrates catalyzed by a [Ni-NO\({}_{\mbox{2}}\)]
{\(\leftrightarrow\)} [Ni-NO] redox couple using {DFT} methods},
journal = {J. Comput. Chem.},
volume = {38},
number = {20},
pages = {1780--1788},
year = {2017},
url = {https://doi.org/10.1002/jcc.24818},
doi = {10.1002/JCC.24818},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Tsipis17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TsunedaSN17,
author = {Takao Tsuneda and
Raman K. Singh and
Ayako Nakata},
title = {On low-lying excited states of extended nanographenes},
journal = {J. Comput. Chem.},
volume = {38},
number = {23},
pages = {2020--2029},
year = {2017},
url = {https://doi.org/10.1002/jcc.24846},
doi = {10.1002/JCC.24846},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TsunedaSN17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Valdebenito-Maturana17,
author = {Braulio Valdebenito{-}Maturana and
Jos{\'{e}} Antonio Reyes{-}Su{\'{a}}rez and
Jaime Henriquez and
David S. Holmes and
Raquel Quatrini and
Ehmke Pohl and
Mauricio Arenas{-}Salinas},
title = {Mutantelec: An \emph{In Silico} mutation simulation platform for comparative
electrostatic potential profiling of proteins},
journal = {J. Comput. Chem.},
volume = {38},
number = {7},
pages = {467--474},
year = {2017},
url = {https://doi.org/10.1002/jcc.24712},
doi = {10.1002/JCC.24712},
timestamp = {Sat, 13 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Valdebenito-Maturana17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VaradwajVY17,
author = {Arpita Varadwaj and
Pradeep R. Varadwaj and
Koichi Yamashita},
title = {Hybrid organic-inorganic CH\({}_{\mbox{3}}\)NH\({}_{\mbox{3}}\)PbI\({}_{\mbox{3}}\)
perovskite building blocks: Revealing ultra-strong hydrogen bonding
and mulliken inner complexes and their implications in materials design},
journal = {J. Comput. Chem.},
volume = {38},
number = {32},
pages = {2802--2818},
year = {2017},
url = {https://doi.org/10.1002/jcc.25073},
doi = {10.1002/JCC.25073},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VaradwajVY17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Vega-VegaBL17,
author = {{\'{A}}lvaro Vega{-}Vega and
Carmen Barrientos and
Antonio Largo},
title = {Metallic monoboronyl compounds: Prediction of their structure and
comparison with the cyanide analogues},
journal = {J. Comput. Chem.},
volume = {38},
number = {11},
pages = {807--815},
year = {2017},
url = {https://doi.org/10.1002/jcc.24752},
doi = {10.1002/JCC.24752},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Vega-VegaBL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VikramadityaL17,
author = {Talapunur Vikramaditya and
Shiang{-}Tai Lin},
title = {Assessing the role of Hartree-Fock exchange, correlation energy and
long range corrections in evaluating ionization potential, and electron
affinity in density functional theory},
journal = {J. Comput. Chem.},
volume = {38},
number = {21},
pages = {1844--1852},
year = {2017},
url = {https://doi.org/10.1002/jcc.24828},
doi = {10.1002/JCC.24828},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VikramadityaL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VillaMPS17,
author = {Francesco Villa and
David Mignon and
Savvas Polydorides and
Thomas Simonson},
title = {Comparing pairwise-additive and many-body generalized Born models
for acid/base calculations and protein design},
journal = {J. Comput. Chem.},
volume = {38},
number = {28},
pages = {2396--2410},
year = {2017},
url = {https://doi.org/10.1002/jcc.24898},
doi = {10.1002/JCC.24898},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VillaMPS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VinesI17,
author = {Francesc Vi{\~{n}}es and
Francesc Illas},
title = {Electronic structure of stoichiometric and reduced ZnO from periodic
relativistic all electron hybrid density functional calculations using
numeric atom-centered orbitals},
journal = {J. Comput. Chem.},
volume = {38},
number = {8},
pages = {523--529},
year = {2017},
url = {https://doi.org/10.1002/jcc.24705},
doi = {10.1002/JCC.24705},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VinesI17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VinesLKLI17,
author = {Francesc Vi{\~{n}}es and
Oriol Lamiel{-}Garc{\'{\i}}a and
Kyoung Chul Ko and
Jin Yong Lee and
Francesc Illas},
title = {Systematic study of the effect of {HSE} functional internal parameters
on the electronic structure and band gap of a representative set of
metal oxides},
journal = {J. Comput. Chem.},
volume = {38},
number = {11},
pages = {781--789},
year = {2017},
url = {https://doi.org/10.1002/jcc.24744},
doi = {10.1002/JCC.24744},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VinesLKLI17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VisscherVLG17,
author = {Koen Visscher and
C. Ruben Vosmeer and
Rosa A. Luirink and
Daan P. Geerke},
title = {A systematic approach to calibrate a transferable polarizable force
field parameter set for primary alcohols},
journal = {J. Comput. Chem.},
volume = {38},
number = {8},
pages = {508--517},
year = {2017},
url = {https://doi.org/10.1002/jcc.24702},
doi = {10.1002/JCC.24702},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VisscherVLG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VolpiL17,
author = {Riccardo Volpi and
Mathieu Linares},
title = {Study of the cold charge transfer state separation at the TQ1/PC\({}_{\mbox{71}}\)BM
interface},
journal = {J. Comput. Chem.},
volume = {38},
number = {14},
pages = {1039--1048},
year = {2017},
url = {https://doi.org/10.1002/jcc.24776},
doi = {10.1002/JCC.24776},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/VolpiL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VriesZ17,
author = {Sjoerd Jacob de Vries and
Martin Zacharias},
title = {Fast and accurate grid representations for atom-based docking with
partner flexibility},
journal = {J. Comput. Chem.},
volume = {38},
number = {17},
pages = {1538--1546},
year = {2017},
url = {https://doi.org/10.1002/jcc.24795},
doi = {10.1002/JCC.24795},
timestamp = {Thu, 01 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VriesZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WaltersAM17,
author = {Peter L. Walters and
Thomas C. Allen and
Nancy Makri},
title = {Direct determination of discrete harmonic bath parameters from molecular
dynamics simulations},
journal = {J. Comput. Chem.},
volume = {38},
number = {2},
pages = {110--115},
year = {2017},
url = {https://doi.org/10.1002/jcc.24527},
doi = {10.1002/JCC.24527},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WaltersAM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangXL17,
author = {Changhao Wang and
Li Xiao and
Ray Luo},
title = {Numerical interpretation of molecular surface field in dielectric
modeling of solvation},
journal = {J. Comput. Chem.},
volume = {38},
number = {14},
pages = {1057--1070},
year = {2017},
url = {https://doi.org/10.1002/jcc.24782},
doi = {10.1002/JCC.24782},
timestamp = {Mon, 24 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangXL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangYT17,
author = {Chao Wang and
Yizhong Yuan and
Xiaohui Tian},
title = {Assessment of range-separated exchange functionals and nonempirical
functional tuning for calculating the static second hyperpolarizabilities
of streptocyanines},
journal = {J. Comput. Chem.},
volume = {38},
number = {9},
pages = {594--600},
year = {2017},
url = {https://doi.org/10.1002/jcc.24716},
doi = {10.1002/JCC.24716},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangYT17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangZ17,
author = {Cheng Wang and
Yingkai Zhang},
title = {Improving scoring-docking-screening powers of protein-ligand scoring
functions using random forest},
journal = {J. Comput. Chem.},
volume = {38},
number = {3},
pages = {169--177},
year = {2017},
url = {https://doi.org/10.1002/jcc.24667},
doi = {10.1002/JCC.24667},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WardNM17,
author = {Michael D. Ward and
Shivangi Nangia and
Eric R. May},
title = {Evaluation of the hybrid resolution {PACE} model for the study of
folding, insertion, and pore formation of membrane associated peptides},
journal = {J. Comput. Chem.},
volume = {38},
number = {16},
pages = {1462--1471},
year = {2017},
url = {https://doi.org/10.1002/jcc.24694},
doi = {10.1002/JCC.24694},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WardNM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WeberAB17,
author = {Fabian Weber and
Emad F. Aziz and
Annika Bande},
title = {Interdependence of {ICD} rates in paired quantum dots on geometry},
journal = {J. Comput. Chem.},
volume = {38},
number = {25},
pages = {2141--2150},
year = {2017},
url = {https://doi.org/10.1002/jcc.24843},
doi = {10.1002/JCC.24843},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WeberAB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WeiBF17,
author = {Shuai Wei and
Charles L. Brooks III and
Aaron T. Frank},
title = {A rapid solvent accessible surface area estimator for coarse grained
molecular simulations},
journal = {J. Comput. Chem.},
volume = {38},
number = {15},
pages = {1270--1274},
year = {2017},
url = {https://doi.org/10.1002/jcc.24709},
doi = {10.1002/JCC.24709},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/WeiBF17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WitteRGHSH17,
author = {Matthias Witte and
Martin Rohrm{\"{u}}ller and
Uwe Gerstmann and
Gerald Henkel and
Wolf Gero Schmidt and
Sonja Herres{-}Pawlis},
title = {[Cu\({}_{\mbox{6}}\)(NGuaS)\({}_{\mbox{6}}\)]\({}^{\mbox{2+}}\) and
its oxidized and reduced derivatives: Confining electrons on a torus},
journal = {J. Comput. Chem.},
volume = {38},
number = {20},
pages = {1752--1761},
year = {2017},
url = {https://doi.org/10.1002/jcc.24798},
doi = {10.1002/JCC.24798},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/WitteRGHSH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WitzkeLOSPBK17,
author = {Sarah Witzke and
Nanna Holmgaard List and
J{\'{o}}gvan Magnus H. Olsen and
Casper Steinmann and
Michael Petersen and
Maarten T. P. Beerepoot and
Jacob Kongsted},
title = {An averaged polarizable potential for multiscale modeling in phospholipid
membranes},
journal = {J. Comput. Chem.},
volume = {38},
number = {9},
pages = {601--611},
year = {2017},
url = {https://doi.org/10.1002/jcc.24718},
doi = {10.1002/JCC.24718},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WitzkeLOSPBK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WuttkeM17,
author = {Axel Wuttke and
Ricardo A. Mata},
title = {Visualizing dispersion interactions through the use of local orbital
spaces},
journal = {J. Comput. Chem.},
volume = {38},
number = {1},
pages = {15--23},
year = {2017},
url = {https://doi.org/10.1002/jcc.24508},
doi = {10.1002/JCC.24508},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WuttkeM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XieYX17,
author = {Yang Xie and
Jinyong Ying and
Dexuan Xie},
title = {{SMPBS:} Web server for computing biomolecular electrostatics using
finite element solvers of size modified Poisson-Boltzmann equation},
journal = {J. Comput. Chem.},
volume = {38},
number = {8},
pages = {541--552},
year = {2017},
url = {https://doi.org/10.1002/jcc.24703},
doi = {10.1002/JCC.24703},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/XieYX17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XuVN17,
author = {You Xu and
Alessandra Villa and
Lennart Nilsson},
title = {The free energy of locking a ring: Changing a deoxyribonucleoside
to a locked nucleic acid},
journal = {J. Comput. Chem.},
volume = {38},
number = {15},
pages = {1147--1157},
year = {2017},
url = {https://doi.org/10.1002/jcc.24692},
doi = {10.1002/JCC.24692},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/XuVN17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YamaguchiNHNSJ17,
author = {Shigeru Yamaguchi and
Takahiro Nishimura and
Yuta Hibe and
Masaki Nagai and
Hirofumi Sato and
Ian Johnston},
title = {Regularized regression analysis of digitized molecular structures
in organic reactions for quantification of steric effects},
journal = {J. Comput. Chem.},
volume = {38},
number = {21},
pages = {1825--1833},
year = {2017},
url = {https://doi.org/10.1002/jcc.24791},
doi = {10.1002/JCC.24791},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YamaguchiNHNSJ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YanezVIRPT17,
author = {Osvaldo Ya{\~{n}}ez and
Alejandro V{\'{a}}squez{-}Espinal and
Diego Inostroza and
Lina Ruiz and
Ricardo Pino{-}Rios and
William Tiznado},
title = {A Fukui function-guided genetic algorithm. Assessment on structural
prediction of Si\({}_{\mbox{\emph{n}}}\) (\emph{n} = 12-20) clusters},
journal = {J. Comput. Chem.},
volume = {38},
number = {19},
pages = {1668--1677},
year = {2017},
url = {https://doi.org/10.1002/jcc.24810},
doi = {10.1002/JCC.24810},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/YanezVIRPT17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YangD17,
author = {Chong Yang and
Andreas Dreuw},
title = {Evaluation of the restricted virtual space approximation in the algebraic-diagrammatic
construction scheme for the polarization propagator to speed-up excited-state
calculations},
journal = {J. Comput. Chem.},
volume = {38},
number = {17},
pages = {1528--1537},
year = {2017},
url = {https://doi.org/10.1002/jcc.24794},
doi = {10.1002/JCC.24794},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YangD17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YourdkhaniJ17,
author = {Sirous Yourdkhani and
Miroslaw Jablonski},
title = {Revealing the physical nature and the strength of charge-inverted
hydrogen bonds by SAPT(DFT), MP2, SCS-MP2, MP2C, and {CCSD(T)} methods},
journal = {J. Comput. Chem.},
volume = {38},
number = {11},
pages = {773--780},
year = {2017},
url = {https://doi.org/10.1002/jcc.24739},
doi = {10.1002/JCC.24739},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YourdkhaniJ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YuHW17,
author = {Xiaojuan Yu and
Hua Hou and
Baoshan Wang},
title = {Prediction on dielectric strength and boiling point of gaseous molecules
for replacement of SF\({}_{\mbox{6}}\)},
journal = {J. Comput. Chem.},
volume = {38},
number = {10},
pages = {721--729},
year = {2017},
url = {https://doi.org/10.1002/jcc.24741},
doi = {10.1002/JCC.24741},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YuHW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YuanXZZ17,
author = {Haiyan Yuan and
Pin Xiao and
Yiying Zheng and
Jingping Zhang},
title = {{DFT} studies on the mechanism of Ag\({}_{\mbox{2}}\)CO\({}_{\mbox{3}}\)-catalyzed
hydroazidation of unactivated terminal alkynes with TMS-N\({}_{\mbox{3}}\):
An insight into the silver(I) activation mode},
journal = {J. Comput. Chem.},
volume = {38},
number = {27},
pages = {2289--2297},
year = {2017},
url = {https://doi.org/10.1002/jcc.24879},
doi = {10.1002/JCC.24879},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YuanXZZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YuanZ17,
author = {Haiyan Yuan and
Jingping Zhang},
title = {Mechanistic insights on {DBU} catalyzed \emph{{\(\beta\)}}-amination
of nbs to chalcone driving by water: Multiple roles of water},
journal = {J. Comput. Chem.},
volume = {38},
number = {7},
pages = {438--445},
year = {2017},
url = {https://doi.org/10.1002/jcc.24700},
doi = {10.1002/JCC.24700},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YuanZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YuanZZZNZLZ17,
author = {Kun Yuan and
Rui{-}Sheng Zhao and
Jia{-}Jia Zheng and
Hong Zheng and
Shigeru Nagase and
Sheng{-}Dun Zhao and
Yan{-}Zhi Liu and
Xiang Zhao},
title = {Van Der Waals heterogeneous layer-layer carbon nanostructures involving
{\(\pi\)}{\(\cdot\)}{\(\cdot\)}{\(\cdot\)}H-C-C-H{\(\cdot\)}{\(\cdot\)}{\(\cdot\)}{\(\pi\)}{\(\cdot\)}{\(\cdot\)}{\(\cdot\)}H-C-C-H
stacking based on graphene and graphane sheets},
journal = {J. Comput. Chem.},
volume = {38},
number = {10},
pages = {730--739},
year = {2017},
url = {https://doi.org/10.1002/jcc.24743},
doi = {10.1002/JCC.24743},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YuanZZZNZLZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhanSLL17,
author = {Xiaoling Zhan and
Hu Shi and
Hongguang Liu and
Jin Yong Lee},
title = {Applying strong external electric field to thiophene-based oligomers:
{A} promising approach to upgrade semiconducting performance},
journal = {J. Comput. Chem.},
volume = {38},
number = {5},
pages = {304--311},
year = {2017},
url = {https://doi.org/10.1002/jcc.24684},
doi = {10.1002/JCC.24684},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhanSLL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangKEPG17,
author = {Baofeng Zhang and
Denise Kilburg and
Peter K. Eastman and
Vijay S. Pande and
Emilio Gallicchio},
title = {Efficient gaussian density formulation of volume and surface areas
of macromolecules on graphical processing units},
journal = {J. Comput. Chem.},
volume = {38},
number = {10},
pages = {740--752},
year = {2017},
url = {https://doi.org/10.1002/jcc.24745},
doi = {10.1002/JCC.24745},
timestamp = {Thu, 09 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangKEPG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhouW17,
author = {Xiaojun Zhou and
Fan Wang},
title = {Barrier heights of hydrogen-transfer reactions with diffusion quantum
monte carlo method},
journal = {J. Comput. Chem.},
volume = {38},
number = {11},
pages = {798--806},
year = {2017},
url = {https://doi.org/10.1002/jcc.24750},
doi = {10.1002/JCC.24750},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhouW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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