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@article{DBLP:journals/jcc/AarabiPP24,
author = {Mahdi Aarabi and
Ankit Pandey and
Bill Poirier},
title = {"On-the-fly" Crystal : How to reliably and automatically characterize
and construct potential energy surfaces},
journal = {J. Comput. Chem.},
volume = {45},
number = {15},
pages = {1261--1278},
year = {2024},
url = {https://doi.org/10.1002/jcc.27324},
doi = {10.1002/JCC.27324},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AarabiPP24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AchaziFRHSM24,
author = {Andreas J. Achazi and
Xhesilda Fataj and
Philip Rohland and
Martin D. Hager and
Ulrich S. Schubert and
Doreen Mollenhauer},
title = {Front Cover},
journal = {J. Comput. Chem.},
volume = {45},
number = {14},
pages = {C1},
year = {2024},
url = {https://doi.org/10.1002/jcc.27364},
doi = {10.1002/JCC.27364},
timestamp = {Mon, 13 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AchaziFRHSM24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AchaziFRHSM24a,
author = {Andreas J. Achazi and
Xhesilda Fataj and
Philip Rohland and
Martin D. Hager and
Ulrich S. Schubert and
Doreen Mollenhauer},
title = {Development of a multi-step screening procedure for redox active molecules
in organic radical polymer anodes and as redox flow anolytes},
journal = {J. Comput. Chem.},
volume = {45},
number = {14},
pages = {1112--1129},
year = {2024},
url = {https://doi.org/10.1002/jcc.27299},
doi = {10.1002/JCC.27299},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AchaziFRHSM24a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AhirwarKGD24,
author = {Mini Bharati Ahirwar and
Subodh Khire and
Shridhar R. Gadre and
Milind M. Deshmukh},
title = {Hydrogen bond energy estimation {(H-BEE)} in large molecular clusters:
{A} Python program for quantum chemical investigations},
journal = {J. Comput. Chem.},
volume = {45},
number = {5},
pages = {274--283},
year = {2024},
url = {https://doi.org/10.1002/jcc.27237},
doi = {10.1002/JCC.27237},
timestamp = {Thu, 29 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/AhirwarKGD24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AlagST24,
author = {Ahmed Shaalan Alag and
P{\'{e}}ter G. Szalay and
Attila Tajti},
title = {Ab initio investigation of excited state charge transfer pathways
in differently capped bithiophene cages},
journal = {J. Comput. Chem.},
volume = {45},
number = {14},
pages = {1078--1086},
year = {2024},
url = {https://doi.org/10.1002/jcc.27307},
doi = {10.1002/JCC.27307},
timestamp = {Fri, 31 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AlagST24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AndolphoR24,
author = {Gustavo A. Andolpho and
Teodorico C. Ramalho},
title = {Pnictogen bond-driven control of the molecular interaction between
organophosphorus and acetylcholinesterase enzyme},
journal = {J. Comput. Chem.},
volume = {45},
number = {15},
pages = {1303--1315},
year = {2024},
url = {https://doi.org/10.1002/jcc.27328},
doi = {10.1002/JCC.27328},
timestamp = {Mon, 13 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AndolphoR24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Ariyarathna24,
author = {Isuru R. Ariyarathna},
title = {Ground and excited electronic structures of electride and alkalide
units: The cases of Metal-Tren, -Azacryptand, and -TriPip222 complexes},
journal = {J. Comput. Chem.},
volume = {45},
number = {10},
pages = {655--662},
year = {2024},
url = {https://doi.org/10.1002/jcc.27265},
doi = {10.1002/JCC.27265},
timestamp = {Mon, 01 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Ariyarathna24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaezGrezP24,
author = {Rodrigo B{\'{a}}ez{-}Grez and
Ricardo Pino{-}Rios},
title = {On the aromaticity and stability of benzynes in the ground and lowest-lying
triplet excited states},
journal = {J. Comput. Chem.},
volume = {45},
number = {1},
pages = {6--12},
year = {2024},
url = {https://doi.org/10.1002/jcc.27214},
doi = {10.1002/JCC.27214},
timestamp = {Sat, 09 Dec 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/BaezGrezP24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaiXYZZZ24,
author = {Yuna Bai and
Anmei Xian and
Xing Yang and
Ming Zhou and
Xuefei Zhao and
Lili Zhao},
title = {Mechanistic study of the Ni-catalyzed hydroalkylation of 1,3-dienes:
The origins of regio- and enantioselectivities and a further rational
design},
journal = {J. Comput. Chem.},
volume = {45},
number = {10},
pages = {610--621},
year = {2024},
url = {https://doi.org/10.1002/jcc.27277},
doi = {10.1002/JCC.27277},
timestamp = {Mon, 01 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BaiXYZZZ24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BalakrishnanMACKK24,
author = {Jothi Balakrishnan and
Pavithrakumar Muthukumar and
David Stephen Arputharaj and
Pitchumani Violet Mary Christopher and
Selvaraju Karuppannan and
Senthilkumar Kittusamy},
title = {Theoretical investigations of the substituent effect on the opto-electronic
properties of the linearly fused napthadithiophene-based molecules},
journal = {J. Comput. Chem.},
volume = {45},
number = {12},
pages = {915--929},
year = {2024},
url = {https://doi.org/10.1002/jcc.27301},
doi = {10.1002/JCC.27301},
timestamp = {Mon, 15 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BalakrishnanMACKK24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaliusTC24,
author = {Trent E. Balius and
Y. Stanley Tan and
Mayukh Chakrabarti},
title = {{DOCK} 6: Incorporating hierarchical traversal through precomputed
ligand conformations to enable large-scale docking},
journal = {J. Comput. Chem.},
volume = {45},
number = {1},
pages = {47--63},
year = {2024},
url = {https://doi.org/10.1002/jcc.27218},
doi = {10.1002/JCC.27218},
timestamp = {Sun, 10 Dec 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/BaliusTC24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BarreraA24,
author = {Yoshio Barrera and
James S. M. Anderson},
title = {Does the radical {GPRI} strongly depend on the population scheme?
{A} comparative study to predict radical attack on unsaturated molecules
with the radical general-purpose reactivity indicator},
journal = {J. Comput. Chem.},
volume = {45},
number = {14},
pages = {1152--1159},
year = {2024},
url = {https://doi.org/10.1002/jcc.27314},
doi = {10.1002/JCC.27314},
timestamp = {Mon, 13 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BarreraA24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BodoEKM24,
author = {Filippo Bodo and
Alessandro Erba and
Elfi Kraka and
Renaldo T. Moura Jr.},
title = {Chemical bonding in Uranium-based materials: {A} local vibrational
mode case study of Cs 2 {UO} 2 Cl 4 and UCl 4 crystals},
journal = {J. Comput. Chem.},
volume = {45},
number = {14},
pages = {1130--1142},
year = {2024},
url = {https://doi.org/10.1002/jcc.27311},
doi = {10.1002/JCC.27311},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BodoEKM24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BorbaAVS24,
author = {Jo{\~{a}}o Ricardo Bueno de Morais Borba and
Leonardo Pereira de Ara{\'{u}}jo and
Marcia Paranho Veloso and
Nelson Jos{\'{e}} Freitas da Silveira},
title = {Applying the bioisosterism strategy to obtain lead compounds against
SARS-CoV-2 cysteine proteases: An in-silico approach},
journal = {J. Comput. Chem.},
volume = {45},
number = {1},
pages = {35--46},
year = {2024},
url = {https://doi.org/10.1002/jcc.27217},
doi = {10.1002/JCC.27217},
timestamp = {Wed, 24 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/BorbaAVS24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BouchouirebTQ24,
author = {Zakaria Bouchouireb and
Steeve H. Thany and
Jean{-}Yves Le Questel},
title = {Development of {CHARMM} compatible force field parameters and molecular
dynamics simulations for the pesticide flupyradifurone},
journal = {J. Comput. Chem.},
volume = {45},
number = {7},
pages = {377--391},
year = {2024},
url = {https://doi.org/10.1002/jcc.27245},
doi = {10.1002/JCC.27245},
timestamp = {Thu, 29 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/BouchouirebTQ24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BoutiddarAMIAAMAHH24,
author = {Rachid Boutiddar and
Khalid Abbiche and
Moulay Driss Mellaoui and
Abdallah Imjjad and
Mustapha Alahiane and
Youssef Ait Albrimi and
Khadija Marakchi and
Muneerah Mogren Al{-}Mogren and
Abdellatif El Hammadi and
Majdi Hochlaf},
title = {Insights into the mechanism of {[3+2]} cycloaddition reactions between
N-benzyl fluoro nitrone and maleimides, its selectivity and solvent
effects},
journal = {J. Comput. Chem.},
volume = {45},
number = {5},
pages = {284--299},
year = {2024},
url = {https://doi.org/10.1002/jcc.27235},
doi = {10.1002/JCC.27235},
timestamp = {Thu, 29 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/BoutiddarAMIAAMAHH24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BuchhornK24,
author = {Moritz Buchhorn and
Vera Krewald},
title = {AOMadillo: {A} program for fitting angular overlap model parameters},
journal = {J. Comput. Chem.},
volume = {45},
number = {2},
pages = {122--134},
year = {2024},
url = {https://doi.org/10.1002/jcc.27224},
doi = {10.1002/JCC.27224},
timestamp = {Sat, 13 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/BuchhornK24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChagasMOJFALM24,
author = {Julio C. V. Chagas and
Bruno D. Milanez and
Vytor P. Oliveira and
Max Pinheiro Jr and
Luiz F. A. Ferr{\~{a}}o and
Ad{\'{e}}lia J. A. Aquino and
Hans Lischka and
Francisco B. C. Machado},
title = {A multi-descriptor analysis of substituent effects on the structure
and aromaticity of benzene derivatives: {\(\pi\)}-Conjugation versus
charge effects},
journal = {J. Comput. Chem.},
volume = {45},
number = {12},
pages = {863--877},
year = {2024},
url = {https://doi.org/10.1002/jcc.27296},
doi = {10.1002/JCC.27296},
timestamp = {Mon, 15 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChagasMOJFALM24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Chan24,
author = {Bun Chan},
title = {Limiting factors in the accuracy of {DFT} calculation for redox potentials},
journal = {J. Comput. Chem.},
volume = {45},
number = {14},
pages = {1177--1186},
year = {2024},
url = {https://doi.org/10.1002/jcc.27320},
doi = {10.1002/JCC.27320},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Chan24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChauhanGSP24,
author = {Shweta Singh Chauhan and
Anshika Gupta and
Aashna Srivastava and
Ramakrishnan Parthasarathi},
title = {Front Cover},
journal = {J. Comput. Chem.},
volume = {45},
number = {1},
pages = {C1},
year = {2024},
url = {https://doi.org/10.1002/jcc.27255},
doi = {10.1002/JCC.27255},
timestamp = {Sun, 10 Dec 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ChauhanGSP24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChauhanGSP24a,
author = {Shweta Singh Chauhan and
Anshika Gupta and
Aashna Srivastava and
Ramakrishnan Parthasarathi},
title = {Discovering targeted inhibitors for \emph{Escherichia coli} efflux
pump fusion proteins using computational and structure-guided approaches},
journal = {J. Comput. Chem.},
volume = {45},
number = {1},
pages = {13--24},
year = {2024},
url = {https://doi.org/10.1002/jcc.27215},
doi = {10.1002/JCC.27215},
timestamp = {Sun, 10 Dec 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ChauhanGSP24a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChuntakarukBKNKASHNRH24,
author = {Hathaichanok Chuntakaruk and
Kajjana Boonpalit and
Jiramet Kinchagawat and
Fahsai Nakarin and
Tanatorn Khotavivattana and
Chanat Aonbangkhen and
Yasuteru Shigeta and
Kowit Hengphasatporn and
Sarana Nutanong and
Thanyada Rungrotmongkol and
Supot Hannongbua},
title = {Machine learning-guided design of potent darunavir analogs targeting
{HIV-1} proteases: {A} computational approach for antiretroviral drug
discovery},
journal = {J. Comput. Chem.},
volume = {45},
number = {13},
pages = {953--968},
year = {2024},
url = {https://doi.org/10.1002/jcc.27298},
doi = {10.1002/JCC.27298},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChuntakarukBKNKASHNRH24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CrisciCPR24,
author = {Luigi Crisci and
Federico Coppola and
Alessio Petrone and
Nadia Rega},
title = {Tuning ultrafast time-evolution of photo-induced charge-transfer states:
{A} real-time electronic dynamics study in substituted indenotetracene
derivatives},
journal = {J. Comput. Chem.},
volume = {45},
number = {4},
pages = {210--221},
year = {2024},
url = {https://doi.org/10.1002/jcc.27231},
doi = {10.1002/JCC.27231},
timestamp = {Sat, 13 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/CrisciCPR24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DAnaniaRBT24,
author = {Olga D'Anania and
Eugenio Romano and
Vincenzo Barone and
Giovanni Talarico},
title = {Predicting the propene stereoselectivity on transition metal catalysts:
{A} daunting task for density functional theory},
journal = {J. Comput. Chem.},
volume = {45},
number = {17},
pages = {1483--1492},
year = {2024},
url = {https://doi.org/10.1002/jcc.27343},
doi = {10.1002/JCC.27343},
timestamp = {Fri, 31 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DAnaniaRBT24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DabbishSSRISS24,
author = {Eslam Dabbish and
Stefano Scoditti and
Mohammed N. I. Shehata and
Ida Ritacco and
Mahmoud A. A. Ibrahim and
Tamer Shoeib and
Emilia Sicilia},
title = {Insights on cyclophosphamide metabolism and anticancer mechanism of
action: {A} computational study},
journal = {J. Comput. Chem.},
volume = {45},
number = {10},
pages = {663--670},
year = {2024},
url = {https://doi.org/10.1002/jcc.27280},
doi = {10.1002/JCC.27280},
timestamp = {Mon, 01 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DabbishSSRISS24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DasGS24,
author = {Manajit Das and
Ankit Ghosh and
Raghavan B. Sunoj},
title = {Advances in machine learning with chemical language models in molecular
property and reaction outcome predictions},
journal = {J. Comput. Chem.},
volume = {45},
number = {14},
pages = {1160--1176},
year = {2024},
url = {https://doi.org/10.1002/jcc.27315},
doi = {10.1002/JCC.27315},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DasGS24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DunningX24,
author = {Thom H. Dunning and
Lu T. Xu},
title = {Electronic structure of Li\({}_{\mbox{1,2,3}}\)\({}^{\mbox{+,0,-}}\)
and nature of the bonding in Li\({}_{\mbox{2,3}}\)\({}^{\mbox{+,0,-}}\)},
journal = {J. Comput. Chem.},
volume = {45},
number = {7},
pages = {405--418},
year = {2024},
url = {https://doi.org/10.1002/jcc.27246},
doi = {10.1002/JCC.27246},
timestamp = {Thu, 29 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/DunningX24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EdholmNRKK24,
author = {Freya Edholm and
Aditya Nandy and
Clorice R. Reinhardt and
David W. Kastner and
Heather J. Kulik},
title = {Protein3D: Enabling analysis and extraction of metal-containing sites
from the Protein Data Bank with molSimplify},
journal = {J. Comput. Chem.},
volume = {45},
number = {6},
pages = {352--361},
year = {2024},
url = {https://doi.org/10.1002/jcc.27242},
doi = {10.1002/JCC.27242},
timestamp = {Fri, 08 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/EdholmNRKK24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EgorovRVN24,
author = {Oleg Egorov and
Micha{\"{e}}l Rey and
Dominika Viglaska and
Andrei V. Nikitin},
title = {Accurate ab initio potential energy surface, rovibrational energy
levels and resonance interactions of triplet {(} {X} {\textasciitilde}
\({}^{\mbox{3}}\)\emph{B}\({}_{\mbox{1}}\)) methylene},
journal = {J. Comput. Chem.},
volume = {45},
number = {2},
pages = {83--100},
year = {2024},
url = {https://doi.org/10.1002/jcc.27220},
doi = {10.1002/JCC.27220},
timestamp = {Sat, 13 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/EgorovRVN24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FilatovMK24,
author = {Michael Filatov and
Vladimir A. Mironov and
Elfi Kraka},
title = {Unraveling the effect of aromaticity for the dynamics of excited states
of single benzene fluorophores},
journal = {J. Comput. Chem.},
volume = {45},
number = {13},
pages = {1033--1045},
year = {2024},
url = {https://doi.org/10.1002/jcc.27304},
doi = {10.1002/JCC.27304},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FilatovMK24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FreindorfAK24,
author = {Marek Freindorf and
Juliana J. Antonio and
Elfi Kraka},
title = {Iron-histidine bonding in bishistidyl hemoproteins-A local vibrational
mode study},
journal = {J. Comput. Chem.},
volume = {45},
number = {9},
pages = {574--588},
year = {2024},
url = {https://doi.org/10.1002/jcc.27267},
doi = {10.1002/JCC.27267},
timestamp = {Fri, 08 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/FreindorfAK24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GhysbrechtK24,
author = {Simon Ghysbrecht and
Bettina G. Keller},
title = {Thermal isomerization rates in retinal analogues using Ab-Initio molecular
dynamics},
journal = {J. Comput. Chem.},
volume = {45},
number = {16},
pages = {1390--1403},
year = {2024},
url = {https://doi.org/10.1002/jcc.27332},
doi = {10.1002/JCC.27332},
timestamp = {Fri, 31 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GhysbrechtK24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GrazioliSSG24,
author = {Laura Grazioli and
Luca T. Schleicher and
Stella Stopkowicz and
J{\"{u}}rgen Gauss},
title = {Theoretical prediction of closed-shell paramagnetism for scandium
and yttrium hydride},
journal = {J. Comput. Chem.},
volume = {45},
number = {15},
pages = {1215--1223},
year = {2024},
url = {https://doi.org/10.1002/jcc.27305},
doi = {10.1002/JCC.27305},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GrazioliSSG24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HesselmannGRKWT24,
author = {Andreas He{\ss}elmann and
Emmanuel Giner and
Peter Reinhardt and
Peter J. Knowles and
Hans{-}Joachim Werner and
Julien Toulouse},
title = {A density-fitting implementation of the density-based basis-set correction
method},
journal = {J. Comput. Chem.},
volume = {45},
number = {15},
pages = {1247--1253},
year = {2024},
url = {https://doi.org/10.1002/jcc.27325},
doi = {10.1002/JCC.27325},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HesselmannGRKWT24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HiraoNCL24,
author = {Kimihiko Hirao and
Takahito Nakajima and
Bun Chan and
Ho{-}Jin Lee},
title = {The verification of delta {SCF} and Slater's transition state theory
for the calculation of core ionization energy},
journal = {J. Comput. Chem.},
volume = {45},
number = {3},
pages = {183--192},
year = {2024},
url = {https://doi.org/10.1002/jcc.27228},
doi = {10.1002/JCC.27228},
timestamp = {Sat, 13 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/HiraoNCL24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IbrahimAFCYAT24,
author = {Mohammad Taha I. Ibrahim and
Dunia Alatoom and
Tibor Furtenbacher and
Attila G. Cs{\'{a}}sz{\'{a}}r and
Sergei N. Yurchenko and
Ala'a A. A. Azzam and
Jonathan Tennyson},
title = {{MARVEL} analysis of high-resolution rovibrational spectra of 13 {C}
16 {O} 2},
journal = {J. Comput. Chem.},
volume = {45},
number = {13},
pages = {969--984},
year = {2024},
url = {https://doi.org/10.1002/jcc.27266},
doi = {10.1002/JCC.27266},
timestamp = {Mon, 13 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IbrahimAFCYAT24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/InoueWN24,
author = {Nobuki Inoue and
Yoshihiro Watanabe and
Haruyuki Nakano},
title = {Generalized Foldy-Wouthuysen transformation for relativistic two-component
methods: Systematic analysis of two-component Hamiltonians},
journal = {J. Comput. Chem.},
volume = {45},
number = {9},
pages = {523--535},
year = {2024},
url = {https://doi.org/10.1002/jcc.27251},
doi = {10.1002/JCC.27251},
timestamp = {Thu, 29 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/InoueWN24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IrimiaW24,
author = {Marinela Irimia and
Jian Wang},
title = {Self-consistent field method for open-shell systems within the density-matrix
functional theory},
journal = {J. Comput. Chem.},
volume = {45},
number = {4},
pages = {222--229},
year = {2024},
url = {https://doi.org/10.1002/jcc.27232},
doi = {10.1002/JCC.27232},
timestamp = {Sat, 13 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/IrimiaW24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IshakASMJM24,
author = {Mohamad Adil Iman Ishak and
Tan Tiek Aun and
Nadiah Sidek and
Sharifah Mohamad and
Khairulazhar Jumbri and
Ninie Suhana Abdul Manan},
title = {An enantioselective study of {\(\beta\)}-cyclodextrin and ionic liquid-{\(\beta\)}-cyclodextrin
towards propranolol enantiomers by molecular dynamic simulations},
journal = {J. Comput. Chem.},
volume = {45},
number = {16},
pages = {1329--1351},
year = {2024},
url = {https://doi.org/10.1002/jcc.27321},
doi = {10.1002/JCC.27321},
timestamp = {Fri, 31 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IshakASMJM24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IvanovL24,
author = {Mikhail Ivanov and
Alexander P. Lyubartsev},
title = {Development of a bottom-up coarse-grained model for interactions of
lipids with TiO 2 nanoparticles},
journal = {J. Comput. Chem.},
volume = {45},
number = {16},
pages = {1364--1379},
year = {2024},
url = {https://doi.org/10.1002/jcc.27310},
doi = {10.1002/JCC.27310},
timestamp = {Fri, 31 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IvanovL24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JendoubiAPAH24,
author = {Abir Jendoubi and
Youssef Arfaoui and
J{\'{e}}r{\^{o}}me Palaudoux and
Muneerah Mogren Al{-}Mogren and
Majdi Hochlaf},
title = {{DFT} mechanistic study of the chemical fixation of CO\({}_{\mbox{2}}\)
by aziridine derivatives},
journal = {J. Comput. Chem.},
volume = {45},
number = {9},
pages = {563--573},
year = {2024},
url = {https://doi.org/10.1002/jcc.27270},
doi = {10.1002/JCC.27270},
timestamp = {Sat, 16 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/JendoubiAPAH24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JiaWSLLLZPZ24,
author = {Lifan Jia and
Yunxia Wang and
Lulu Song and
Ruirui Liu and
Longgang Li and
Jisheng Li and
Yongquan Zhou and
Jianmin Pan and
Fayan Zhu},
title = {Hydrolysis mechanism of the cyclohexaborate anion: Unraveling the
intricacies},
journal = {J. Comput. Chem.},
volume = {45},
number = {17},
pages = {1456--1469},
year = {2024},
url = {https://doi.org/10.1002/jcc.27339},
doi = {10.1002/JCC.27339},
timestamp = {Fri, 31 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JiaWSLLLZPZ24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KalayanRWBB24,
author = {Jas Kalayan and
Ismaeel Ramzan and
Christopher D. Williams and
Richard A. Bryce and
Neil A. Burton},
title = {A neural network potential based on pairwise resolved atomic forces
and energies},
journal = {J. Comput. Chem.},
volume = {45},
number = {14},
pages = {1143--1151},
year = {2024},
url = {https://doi.org/10.1002/jcc.27313},
doi = {10.1002/JCC.27313},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KalayanRWBB24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KhanMRYIB24,
author = {Muhammad Sanwal Khan and
Nasir Maha and
Maira Riaz and
Tahira Yasmin and
Ahmad Irfan and
Muhammad Asim Raza Basra},
title = {Computational investigation of pyrazinamide drugs and its transition
metal complexes using a {DFT} approach},
journal = {J. Comput. Chem.},
volume = {45},
number = {10},
pages = {622--632},
year = {2024},
url = {https://doi.org/10.1002/jcc.27273},
doi = {10.1002/JCC.27273},
timestamp = {Mon, 01 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KhanMRYIB24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KhelifiLCMC24,
author = {Roumaissa Khelifi and
Nadjia Latelli and
Zoulikha Charifi and
Christophe Morell and
Henry Chermette},
title = {Predicting the activity of methoxyphenol derivatives antioxidants:
{II} - Importance of the nature of the solvent on the mechanism, a
{DFT} study},
journal = {J. Comput. Chem.},
volume = {45},
number = {12},
pages = {886--897},
year = {2024},
url = {https://doi.org/10.1002/jcc.27284},
doi = {10.1002/JCC.27284},
timestamp = {Mon, 15 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KhelifiLCMC24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KimM24,
author = {Hyunsik Kim and
Jorge Alberto Morales},
title = {Testing standard basis sets for direct ionizations: H\({}^{\mbox{+}}\)
+ {H} at \emph{E}\({}_{\mbox{Lab}}\) = 0.1-100 keV},
journal = {J. Comput. Chem.},
volume = {45},
number = {10},
pages = {671--682},
year = {2024},
url = {https://doi.org/10.1002/jcc.27272},
doi = {10.1002/JCC.27272},
timestamp = {Mon, 01 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KimM24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KlemmF24,
author = {Carl Philipp Klemm and
Till Fr{\"{o}}mling},
title = {Machine learning assisted analysis of equivalent circuit usage in
electrochemical impedance spectroscopy applications},
journal = {J. Comput. Chem.},
volume = {45},
number = {16},
pages = {1380--1389},
year = {2024},
url = {https://doi.org/10.1002/jcc.27334},
doi = {10.1002/JCC.27334},
timestamp = {Fri, 31 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KlemmF24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KootsWMP24,
author = {Rian Koots and
Yu Wang and
Marjan Mirahmadi and
Jes{\'{u}}s P{\'{e}}rez{-}R{\'{\i}}os},
title = {Py3BR: {A} software for computing atomic three-body recombination
rates},
journal = {J. Comput. Chem.},
volume = {45},
number = {17},
pages = {1505--1514},
year = {2024},
url = {https://doi.org/10.1002/jcc.27341},
doi = {10.1002/JCC.27341},
timestamp = {Fri, 31 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KootsWMP24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KorotenkoZ24,
author = {Vasilii Korotenko and
Hendrik Zipse},
title = {The stability of oxygen-centered radicals and its response to hydrogen
bonding interactions},
journal = {J. Comput. Chem.},
volume = {45},
number = {2},
pages = {101--114},
year = {2024},
url = {https://doi.org/10.1002/jcc.27221},
doi = {10.1002/JCC.27221},
timestamp = {Sat, 13 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/KorotenkoZ24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KrishnapriyaS24,
author = {Vilakkathala U. Krishnapriya and
Cherumuttathu H. Suresh},
title = {Unraveling pnicogen bonding cooperativity: Insights from molecular
electrostatic potential analysis},
journal = {J. Comput. Chem.},
volume = {45},
number = {8},
pages = {461--475},
year = {2024},
url = {https://doi.org/10.1002/jcc.27256},
doi = {10.1002/JCC.27256},
timestamp = {Thu, 29 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/KrishnapriyaS24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KuzelaBKBHI24,
author = {Tom{\'{a}}s Kuzela and
Dmitrij Bondarev and
Eva Kut{\'{a}}lkov{\'{a}} and
Zuzana Benkov{\'{a}} and
Josef Hrncir{\'{\i}}k and
Marek Ingr},
title = {Study of absorption and emission spectra of substituted terthiophene
compounds by methods of theoretical chemistry},
journal = {J. Comput. Chem.},
volume = {45},
number = {16},
pages = {1404--1418},
year = {2024},
url = {https://doi.org/10.1002/jcc.27336},
doi = {10.1002/JCC.27336},
timestamp = {Fri, 31 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KuzelaBKBHI24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LakraM24,
author = {Sangeeta Lakra and
Sanat Kumar Mukherjee},
title = {First principle studies on structural, elastic, electronic, optical,
and thermoelectric properties of new perovskite TlTaO\({}_{\mbox{3}}\):
For renewable energy applications},
journal = {J. Comput. Chem.},
volume = {45},
number = {13},
pages = {1008--1016},
year = {2024},
url = {https://doi.org/10.1002/jcc.27308},
doi = {10.1002/JCC.27308},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LakraM24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuLJZS24,
author = {Xunshan Liu and
Zhen Liang and
Zhetong Jin and
Xu Zhang and
Chengshuo Shen},
title = {Enantiomerization of five-membered-heterocycle-embedded helicenes:
{A} {DFT} study},
journal = {J. Comput. Chem.},
volume = {45},
number = {8},
pages = {454--460},
year = {2024},
url = {https://doi.org/10.1002/jcc.27252},
doi = {10.1002/JCC.27252},
timestamp = {Thu, 29 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LiuLJZS24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuWCSSTL24,
author = {Lina Liu and
Zhihong Wei and
Qiang Chen and
Chaoren Shen and
Tonghao Shen and
Xinxin Tian and
Si{-}Dian Li},
title = {Benchmarking boron cluster calculations: Establishing reliable geometrical
and energetic references for B\({}_{\mbox{\emph{n}}}\) (\emph{n} =
1-4)},
journal = {J. Comput. Chem.},
volume = {45},
number = {3},
pages = {159--169},
year = {2024},
url = {https://doi.org/10.1002/jcc.27226},
doi = {10.1002/JCC.27226},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LiuWCSSTL24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LizaCLB24,
author = {Nishattasnim Liza and
Daniel J. Coe and
Yuhui Lu and
Enrique P. Blair},
title = {\emph{Ab initio} studies of counterion effects in molecular quantum-dot
cellular automata},
journal = {J. Comput. Chem.},
volume = {45},
number = {7},
pages = {392--404},
year = {2024},
url = {https://doi.org/10.1002/jcc.27247},
doi = {10.1002/JCC.27247},
timestamp = {Fri, 08 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LizaCLB24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LopezCarballeiraP24,
author = {Diego L{\'{o}}pez{-}Carballeira and
Tom{\'{a}}s Polcar},
title = {High throughput selection of organic cathode materials},
journal = {J. Comput. Chem.},
volume = {45},
number = {5},
pages = {264--273},
year = {2024},
url = {https://doi.org/10.1002/jcc.27236},
doi = {10.1002/JCC.27236},
timestamp = {Fri, 22 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LopezCarballeiraP24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LopezSosaC24,
author = {Luis L{\'{o}}pez{-}Sosa and
Patrizia Calaminici},
title = {Cycloaddition reactions via "\emph{on water}" protocol reactions:
{A} density functional theory study},
journal = {J. Comput. Chem.},
volume = {45},
number = {10},
pages = {595--609},
year = {2024},
url = {https://doi.org/10.1002/jcc.27268},
doi = {10.1002/JCC.27268},
timestamp = {Mon, 01 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LopezSosaC24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LourencoHBTS24,
author = {Maicon Pierre Louren{\c{c}}o and
Jir{\'{\i}} Hostas and
Colin Bellinger and
Alain Tchagang and
Dennis R. Salahub},
title = {Reinforcement learning for in silico determination of adsorbate -
substrate structures},
journal = {J. Comput. Chem.},
volume = {45},
number = {15},
pages = {1289--1302},
year = {2024},
url = {https://doi.org/10.1002/jcc.27322},
doi = {10.1002/JCC.27322},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LourencoHBTS24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ManchevP24,
author = {Yulian T. Manchev and
Paul L. A. Popelier},
title = {{FFLUX} molecular simulations driven by atomic Gaussian process regression
models},
journal = {J. Comput. Chem.},
volume = {45},
number = {15},
pages = {1235--1246},
year = {2024},
url = {https://doi.org/10.1002/jcc.27323},
doi = {10.1002/JCC.27323},
timestamp = {Mon, 13 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ManchevP24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MannaLMNTH24,
author = {Debashree Manna and
Rabindranath Lo and
Vijay Madhav Miriyala and
Dana Nachtigallova and
Zdenek Tr{\'{a}}vn{\'{\i}}cek and
Pavel Hobza},
title = {Impact of dielectric constant of solvent on the formation of transition
metal-ammine complexes},
journal = {J. Comput. Chem.},
volume = {45},
number = {4},
pages = {204--209},
year = {2024},
url = {https://doi.org/10.1002/jcc.27230},
doi = {10.1002/JCC.27230},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MannaLMNTH24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MaruyamaY24,
author = {Yutaka Maruyama and
Norio Yoshida},
title = {RISMiCal: {A} software package to perform fast {RISM/3D-RISM} calculations},
journal = {J. Comput. Chem.},
volume = {45},
number = {17},
pages = {1470--1482},
year = {2024},
url = {https://doi.org/10.1002/jcc.27340},
doi = {10.1002/JCC.27340},
timestamp = {Fri, 31 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MaruyamaY24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MatsuokaSAAODM24,
author = {Sota Matsuoka and
Kota Sakakura and
Yoshinobu Akinaga and
Kazuki Akisawa and
Koji Okuwaki and
Hideo Doi and
Yuji Mochizuki},
title = {Enhancement of energy decomposition analysis in fragment molecular
orbital calculations},
journal = {J. Comput. Chem.},
volume = {45},
number = {12},
pages = {898--902},
year = {2024},
url = {https://doi.org/10.1002/jcc.27297},
doi = {10.1002/JCC.27297},
timestamp = {Mon, 15 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MatsuokaSAAODM24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MayaMFDFC24,
author = {Josu{\'{e}} Maya and
Alhadji Malloum and
Jean Jules Fifen and
Zoubeida Dhaouadi and
Henri Paul Ekobena Fouda and
Jeanet Conradie},
title = {Quantum cluster equilibrium theory applied to liquid ammonia},
journal = {J. Comput. Chem.},
volume = {45},
number = {15},
pages = {1279--1288},
year = {2024},
url = {https://doi.org/10.1002/jcc.27327},
doi = {10.1002/JCC.27327},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MayaMFDFC24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MehtaM24,
author = {Nisha Mehta and
Jan M. L. Martin},
title = {On the sensitivity of computed partial charges toward basis set and
(exchange-)correlation treatment},
journal = {J. Comput. Chem.},
volume = {45},
number = {13},
pages = {1017--1032},
year = {2024},
url = {https://doi.org/10.1002/jcc.27294},
doi = {10.1002/JCC.27294},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MehtaM24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MiLXFMPKJ24,
author = {Xiao Peng Mi and
Hui Lu and
Tianlv Xu and
Herbert Fr{\"{u}}chtl and
Tanja Van Mourik and
Martin J. Paterson and
Steven R. Kirk and
Samantha Jenkins},
title = {Response of the mechanical and chiral character of ethane to ultra-fast
laser pulses},
journal = {J. Comput. Chem.},
volume = {45},
number = {3},
pages = {150--158},
year = {2024},
url = {https://doi.org/10.1002/jcc.27225},
doi = {10.1002/JCC.27225},
timestamp = {Wed, 24 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/MiLXFMPKJ24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MoLGY24,
author = {Otilia M{\'{o}} and
Al Mokhtar Lamsabhi and
Jean{-}Claude Guillemin and
Manuel Y{\'{a}}{\~{n}}ez},
title = {Ionization, intrinsic basicity, and intrinsic acidity of unsaturated
diols of astrochemical interest: 1,1- and 1,2-ethenediol: {A} theoretical
survey},
journal = {J. Comput. Chem.},
volume = {45},
number = {3},
pages = {140--149},
year = {2024},
url = {https://doi.org/10.1002/jcc.27223},
doi = {10.1002/JCC.27223},
timestamp = {Fri, 26 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/MoLGY24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Mondal24,
author = {Sukanta Mondal},
title = {{\(\beta\)}-D-Glucopyranose - silver+ {(1:1)} complex as a small gas
molecule scavenger},
journal = {J. Comput. Chem.},
volume = {45},
number = {17},
pages = {1434--1443},
year = {2024},
url = {https://doi.org/10.1002/jcc.27337},
doi = {10.1002/JCC.27337},
timestamp = {Fri, 31 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Mondal24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MondalC24,
author = {Himangshu Mondal and
Pratim Kumar Chattaraj},
title = {CO\({}_{\mbox{2}}\) reduction using aluminum hydride: Generation of
in-situ frustrated Lewis pairs and small molecule activation therein},
journal = {J. Comput. Chem.},
volume = {45},
number = {14},
pages = {1098--1111},
year = {2024},
url = {https://doi.org/10.1002/jcc.27285},
doi = {10.1002/JCC.27285},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MondalC24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NovotnyDK24,
author = {Michal Novotn{\'{y}} and
Mat{\'{u}}s Dubeck{\'{y}} and
Frantisek Karlick{\'{y}}},
title = {Toward accurate modeling of structure and energetics of bulk hexagonal
boron nitride},
journal = {J. Comput. Chem.},
volume = {45},
number = {2},
pages = {115--121},
year = {2024},
url = {https://doi.org/10.1002/jcc.27222},
doi = {10.1002/JCC.27222},
timestamp = {Fri, 26 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/NovotnyDK24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OestereichTW24,
author = {Toni Oestereich and
Ralf Tonner{-}Zech and
Julia Westermayr},
title = {Decoding energy decomposition analysis: Machine-learned Insights on
the impact of the density functional on the bonding analysis},
journal = {J. Comput. Chem.},
volume = {45},
number = {7},
pages = {368--376},
year = {2024},
url = {https://doi.org/10.1002/jcc.27244},
doi = {10.1002/JCC.27244},
timestamp = {Fri, 08 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/OestereichTW24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Orekhov24,
author = {M. A. Orekhov},
title = {Correcting charge distribution in reduced Li-molecule pair for computational
screening of battery solvents},
journal = {J. Comput. Chem.},
volume = {45},
number = {4},
pages = {197--203},
year = {2024},
url = {https://doi.org/10.1002/jcc.27229},
doi = {10.1002/JCC.27229},
timestamp = {Sat, 13 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Orekhov24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PanSWLWVCXMMPS24,
author = {Xiaoliang Pan and
Ryan Snyder and
Jia{-}Ning Wang and
Chance Lander and
Carly Wickizer and
Richard Van and
Andrew Chesney and
Yuanfei Xue and
Yuezhi Mao and
Ye Mei and
Jingzhi Pu and
Yihan Shao},
title = {Training machine learning potentials for reactive systems: {A} Colab
tutorial on basic models},
journal = {J. Comput. Chem.},
volume = {45},
number = {10},
pages = {638--647},
year = {2024},
url = {https://doi.org/10.1002/jcc.27269},
doi = {10.1002/JCC.27269},
timestamp = {Mon, 01 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PanSWLWVCXMMPS24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ParkRIP24,
author = {Soohyung Park and
Amy Rice and
Wonpil Im and
Richard W. Pastor},
title = {Spontaneous curvature generation by peptides in asymmetric bilayers},
journal = {J. Comput. Chem.},
volume = {45},
number = {9},
pages = {512--522},
year = {2024},
url = {https://doi.org/10.1002/jcc.27261},
doi = {10.1002/JCC.27261},
timestamp = {Thu, 29 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ParkRIP24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PascaleDLD24,
author = {Fabien Pascale and
Philippe D'Arco and
S{\'{e}}bastien Leb{\`{e}}gue and
Roberto Dovesi},
title = {Jahn-Teller distortion, octahedra rotations and orbital ordering in
perovskites: KScF 3 as a model system},
journal = {J. Comput. Chem.},
volume = {45},
number = {14},
pages = {1067--1077},
year = {2024},
url = {https://doi.org/10.1002/jcc.27306},
doi = {10.1002/JCC.27306},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PascaleDLD24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PascaleGDD24,
author = {Fabien Pascale and
Saber Gueddida and
Klaus Doll and
Roberto Dovesi},
title = {Band gap, Jahn-Teller deformation, octahedra rotation in transition
metal perovskites LaTiO 3},
journal = {J. Comput. Chem.},
volume = {45},
number = {10},
pages = {683--694},
year = {2024},
url = {https://doi.org/10.1002/jcc.27274},
doi = {10.1002/JCC.27274},
timestamp = {Mon, 01 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PascaleGDD24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PatelCBUW24,
author = {Prajay Patel and
Joseph Chung and
Max Aksel Bowman and
Inga Ulusoy and
Angela K. Wilson},
title = {Potential energy surfaces and dynamic properties via ab initio composite
and density functional approaches},
journal = {J. Comput. Chem.},
volume = {45},
number = {16},
pages = {1352--1363},
year = {2024},
url = {https://doi.org/10.1002/jcc.27333},
doi = {10.1002/JCC.27333},
timestamp = {Fri, 31 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PatelCBUW24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PetrovaDPKS24,
author = {Vlada V. Petrova and
Anton V. Domnin and
Yuri B. Porozov and
Pavel O. Kuliaev and
Yaroslav V. Solovev},
title = {Implementation of machine learning protocols to predict the hydrolysis
reaction properties of organophosphorus substrates using descriptors
of electron density topology},
journal = {J. Comput. Chem.},
volume = {45},
number = {3},
pages = {170--182},
year = {2024},
url = {https://doi.org/10.1002/jcc.27227},
doi = {10.1002/JCC.27227},
timestamp = {Sat, 13 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/PetrovaDPKS24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PlettGH24,
author = {Christoph Plett and
Stefan Grimme and
Andreas Hansen},
title = {Conformational energies of biomolecules in solution: Extending the
{MPCONF196} benchmark with explicit water molecules},
journal = {J. Comput. Chem.},
volume = {45},
number = {7},
pages = {419--429},
year = {2024},
url = {https://doi.org/10.1002/jcc.27248},
doi = {10.1002/JCC.27248},
timestamp = {Fri, 08 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/PlettGH24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PomogaevaLT24,
author = {Anna V. Pomogaeva and
Anna S. Lisovenko and
Alexey Y. Timoshkin},
title = {Structures and stability of I\({}_{\mbox{2}}\) and ICl complexes with
pyridine: Ab initio and {DFT} study},
journal = {J. Comput. Chem.},
volume = {45},
number = {12},
pages = {903--914},
year = {2024},
url = {https://doi.org/10.1002/jcc.27300},
doi = {10.1002/JCC.27300},
timestamp = {Mon, 15 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PomogaevaLT24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RitaccaPAMTR24,
author = {Alessandra G. Ritacca and
Mario Prejan{\`{o}} and
Marta Erminia Alberto and
Tiziana Marino and
Marirosa Toscano and
Nino Russo},
title = {On the antibacterial photodynamic inactivation mechanism of Emodin
and Dermocybin natural photosensitizers: {A} theoretical investigation},
journal = {J. Comput. Chem.},
volume = {45},
number = {15},
pages = {1254--1260},
year = {2024},
url = {https://doi.org/10.1002/jcc.27326},
doi = {10.1002/JCC.27326},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RitaccaPAMTR24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RodriguezMayorgaBPS24,
author = {M. Rodr{\'{\i}}guez{-}Mayorga and
P. Besal{\'{u}}{-}Sala and
{\'{A}}ngel J. P{\'{e}}rez{-}Jim{\'{e}}nez and
Juan Carlos Sancho{-}Garc{\'{\i}}a},
title = {Application to nonlinear optical properties of the {RSX-QIDH} double-hybrid
range-separated functional},
journal = {J. Comput. Chem.},
volume = {45},
number = {13},
pages = {995--1001},
year = {2024},
url = {https://doi.org/10.1002/jcc.27302},
doi = {10.1002/JCC.27302},
timestamp = {Tue, 04 Jun 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RodriguezMayorgaBPS24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RoeB24,
author = {Daniel R. Roe and
Bernard R. Brooks},
title = {MPI-parallelization of the grid inhomogeneous solvation theory calculation},
journal = {J. Comput. Chem.},
volume = {45},
number = {10},
pages = {633--637},
year = {2024},
url = {https://doi.org/10.1002/jcc.27278},
doi = {10.1002/JCC.27278},
timestamp = {Mon, 01 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RoeB24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RovenchakD24,
author = {Andrij A. Rovenchak and
Maksym Druchok},
title = {Machine learning-assisted search for novel coagulants: When machine
learning can be efficient even if data availability is low},
journal = {J. Comput. Chem.},
volume = {45},
number = {13},
pages = {937--952},
year = {2024},
url = {https://doi.org/10.1002/jcc.27292},
doi = {10.1002/JCC.27292},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RovenchakD24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RullanCDSB24,
author = {Rapha{\"{e}}l Rullan and
Pauline Colinet and
Quentin Desdion and
Stephan N. Steinmann and
Tangui Le Bahers},
title = {Modeling the polychromism of oxide minerals: The case of alexandrite
and cordierite},
journal = {J. Comput. Chem.},
volume = {45},
number = {12},
pages = {834--842},
year = {2024},
url = {https://doi.org/10.1002/jcc.27288},
doi = {10.1002/JCC.27288},
timestamp = {Mon, 15 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RullanCDSB24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SachinGRN24,
author = {Aditya Ramesh Sachin and
Gopinadhanpillai Gopakumar and
Cherukuri Venkata Siva Brahmananda Rao and
Sivaraman Nagarajan},
title = {Exploring phosphoryl oxygen basicity in {U(VI)} complexation: {A}
comparative study from trialkyl phosphate to phosphine oxide},
journal = {J. Comput. Chem.},
volume = {45},
number = {2},
pages = {70--82},
year = {2024},
url = {https://doi.org/10.1002/jcc.27219},
doi = {10.1002/JCC.27219},
timestamp = {Wed, 24 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SachinGRN24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SahooFS24,
author = {Nitai P. Sahoo and
Peter R. Franke and
John F. Stanton},
title = {On the performance of composite schemes in determining equilibrium
molecular structures},
journal = {J. Comput. Chem.},
volume = {45},
number = {16},
pages = {1419--1427},
year = {2024},
url = {https://doi.org/10.1002/jcc.27312},
doi = {10.1002/JCC.27312},
timestamp = {Fri, 31 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SahooFS24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SakaiKY24,
author = {Motoji Sakai and
Mitsunori Kaneshige and
Koji Yasuda},
title = {Learning organo-transition metal catalyzed reactions by graph neural
networks},
journal = {J. Comput. Chem.},
volume = {45},
number = {6},
pages = {341--351},
year = {2024},
url = {https://doi.org/10.1002/jcc.27243},
doi = {10.1002/JCC.27243},
timestamp = {Thu, 29 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SakaiKY24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SangaroonATR24,
author = {Wichien Sang{-}aroon and
Marta Erminia Alberto and
Marirosa Toscano and
Nino Russo},
title = {Chalcogen atom effect on the intersystem crossing kinetic constant
of oxygen- and sulfur disubstituted heteroporphyrins},
journal = {J. Comput. Chem.},
volume = {45},
number = {16},
pages = {1322--1328},
year = {2024},
url = {https://doi.org/10.1002/jcc.27331},
doi = {10.1002/JCC.27331},
timestamp = {Fri, 31 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SangaroonATR24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SarangiNK24,
author = {Ronit Sarangi and
Kaushik D. Nanda and
Anna I. Krylov},
title = {Two- and one-photon absorption spectra of aqueous thiocyanate anion
highlight the role of symmetry in the condensed phase},
journal = {J. Comput. Chem.},
volume = {45},
number = {12},
pages = {878--885},
year = {2024},
url = {https://doi.org/10.1002/jcc.27282},
doi = {10.1002/JCC.27282},
timestamp = {Mon, 15 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SarangiNK24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SatyamS24,
author = {Jagdish Kumar Satyam and
Sapan Mohan Saini},
title = {Comprehensive investigation of electronic structure, phonon spectrum
and thermoelectric performance of LuMSb {(M} = Ni, Pd, Pt) half Heusler
compounds from first principles},
journal = {J. Comput. Chem.},
volume = {45},
number = {1},
pages = {25--34},
year = {2024},
url = {https://doi.org/10.1002/jcc.27216},
doi = {10.1002/JCC.27216},
timestamp = {Sun, 10 Dec 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SatyamS24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShitovKT24,
author = {Daniil A. Shitov and
Danil V. Krutin and
Elena Yu. Tupikina},
title = {Mutual influence of non-covalent interactions formed by imidazole:
{A} systematic quantum-chemical study},
journal = {J. Comput. Chem.},
volume = {45},
number = {13},
pages = {1046--1060},
year = {2024},
url = {https://doi.org/10.1002/jcc.27309},
doi = {10.1002/JCC.27309},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShitovKT24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SilvaCC24,
author = {Lucas de Souza Silva and
Guilherme Colherinhas and
Wesley B. Cardoso},
title = {Evaluating quantum entanglement generation in two-dimensional graphene
systems through lithium ion interactions: {A} DFT-based study},
journal = {J. Comput. Chem.},
volume = {45},
number = {13},
pages = {1002--1007},
year = {2024},
url = {https://doi.org/10.1002/jcc.27303},
doi = {10.1002/JCC.27303},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SilvaCC24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SilvaRVM24,
author = {Albert J. F. W. H. de S. Silva and
Gessenildo Pereira Rodrigues and
Elizete Ventura and
Silmar Andrade do Monte},
title = {Photodissociation and formation of an ion-pair in CH\({}_{\mbox{2}}\)FCl
{(HCFC-31)}},
journal = {J. Comput. Chem.},
volume = {45},
number = {8},
pages = {476--486},
year = {2024},
url = {https://doi.org/10.1002/jcc.27257},
doi = {10.1002/JCC.27257},
timestamp = {Thu, 29 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SilvaRVM24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SkSPK24,
author = {Md Fulbabu Sk and
Sunanda Samanta and
Sayan Poddar and
Parimal Kar},
title = {Microsecond dynamics of {H10N7} influenza neuraminidase reveals the
plasticity of loop regions and drug resistance due to the {R292K}
mutation},
journal = {J. Comput. Chem.},
volume = {45},
number = {5},
pages = {247--263},
year = {2024},
url = {https://doi.org/10.1002/jcc.27234},
doi = {10.1002/JCC.27234},
timestamp = {Thu, 29 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SkSPK24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SunLML24,
author = {ChenFei Sun and
Qing Liu and
Lingpeng Meng and
Xiaoyan Li},
title = {Small molecules (CO\({}_{\mbox{2}}\), \emph{i}PrNCO, and \emph{i}PrNCN\emph{i}Pr)
activation by the metallomimetics ({\(\mu\)}-Hydrido) diborane anion:
{A} {DFT} investigation on mechanism and chemoselectivity controlling},
journal = {J. Comput. Chem.},
volume = {45},
number = {6},
pages = {331--340},
year = {2024},
url = {https://doi.org/10.1002/jcc.27240},
doi = {10.1002/JCC.27240},
timestamp = {Thu, 29 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SunLML24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TangHHDTS24,
author = {Carson L. Tang and
Alexander G. Heide and
Alexandra D. Heide and
Gary E. Douberly and
Justin M. Turney and
Henry F. Schaefer III},
title = {Exploring the Tl 2 {H} 2 potential energy surface: {A} comparative
analysis with group 13 systems and experiment},
journal = {J. Comput. Chem.},
volume = {45},
number = {13},
pages = {985--994},
year = {2024},
url = {https://doi.org/10.1002/jcc.27293},
doi = {10.1002/JCC.27293},
timestamp = {Mon, 13 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TangHHDTS24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TariqABGHMAH24,
author = {Saad Tariq and
Ayash O. Alrashdi and
Areej Al Bahir and
S. M. Sohail Gilani and
Farida Hamioud and
A. A. Mubarak and
Afaq Ahmed and
M. Musa Saad H.{-}E},
title = {{DFT} insights into LaFeO\({}_{\mbox{3}}\) with Mn substitution: {A}
promising path to energy-efficient magneto-optical applications},
journal = {J. Comput. Chem.},
volume = {45},
number = {12},
pages = {843--854},
year = {2024},
url = {https://doi.org/10.1002/jcc.27286},
doi = {10.1002/JCC.27286},
timestamp = {Mon, 08 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TariqABGHMAH24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/UllahYJZGW24,
author = {Sheik Ahmed Ullah and
Xin Yang and
Benjamin Jones and
Shan Zhao and
Weihua Geng and
Guo{-}Wei Wei},
title = {Bridging Eulerian and Lagrangian Poisson-Boltzmann solvers by {ESES}},
journal = {J. Comput. Chem.},
volume = {45},
number = {6},
pages = {306--320},
year = {2024},
url = {https://doi.org/10.1002/jcc.27239},
doi = {10.1002/JCC.27239},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/UllahYJZGW24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ValdesT24,
author = {Julio J. Vald{\'{e}}s and
Alain B. Tchagang},
title = {Novel machine learning insights into the QM7b and {QM9} quantum mechanics
datasets},
journal = {J. Comput. Chem.},
volume = {45},
number = {15},
pages = {1193--1214},
year = {2024},
url = {https://doi.org/10.1002/jcc.27295},
doi = {10.1002/JCC.27295},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ValdesT24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VenkatakrishnanKSS24,
author = {Padmavathy Venkatakrishnan and
Artem V. Kuklin and
Rahul Suresh and
Vijayakumar Subramaniam},
title = {Superatom molecular orbital in C\({}_{\mbox{80}}\)},
journal = {J. Comput. Chem.},
volume = {45},
number = {12},
pages = {827--833},
year = {2024},
url = {https://doi.org/10.1002/jcc.27289},
doi = {10.1002/JCC.27289},
timestamp = {Mon, 15 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VenkatakrishnanKSS24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VervustZGRER24,
author = {Wouter Vervust and
Daniel T. Zhang and
An Ghysels and
Sander Roet and
Titus S. van Erp and
Enrico Riccardi},
title = {PyRETIS 3: Conquering rare and slow events without boundaries},
journal = {J. Comput. Chem.},
volume = {45},
number = {15},
pages = {1224--1234},
year = {2024},
url = {https://doi.org/10.1002/jcc.27319},
doi = {10.1002/JCC.27319},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VervustZGRER24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VijayHSCV24,
author = {Sudarshan Vijay and
Hendrik H. Heenen and
Aayush R. Singh and
Karen Chan and
Johannes Voss},
title = {Number of sites-based solver for determining coverages from steady-state
mean-field micro-kinetic models},
journal = {J. Comput. Chem.},
volume = {45},
number = {9},
pages = {546--551},
year = {2024},
url = {https://doi.org/10.1002/jcc.27263},
doi = {10.1002/JCC.27263},
timestamp = {Thu, 29 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/VijayHSCV24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WadaTST24,
author = {Satoi Wada and
Takuro Tsutsumi and
Kenichiro Saita and
Tetsuya Taketsugu},
title = {Front Cover},
journal = {J. Comput. Chem.},
volume = {45},
number = {9},
pages = {C1},
year = {2024},
url = {https://doi.org/10.1002/jcc.27330},
doi = {10.1002/JCC.27330},
timestamp = {Thu, 29 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/WadaTST24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WadaTST24a,
author = {Satoi Wada and
Takuro Tsutsumi and
Kenichiro Saita and
Tetsuya Taketsugu},
title = {Ab initio molecular dynamics study of intersystem crossing dynamics
for MH\({}_{\mbox{2}}\) {(M} = Si, Ge, Sn, Pb) on spin-pure and spin-mixed
potential energy surfaces},
journal = {J. Comput. Chem.},
volume = {45},
number = {9},
pages = {552--562},
year = {2024},
url = {https://doi.org/10.1002/jcc.27271},
doi = {10.1002/JCC.27271},
timestamp = {Thu, 29 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/WadaTST24a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangCYCLWY24,
author = {Jing Wang and
Sheng Chen and
Qianmu Yuan and
Jianwen Chen and
Danping Li and
Lei Wang and
Yuedong Yang},
title = {Predicting the effects of mutations on protein solubility using graph
convolution network and protein language model representation},
journal = {J. Comput. Chem.},
volume = {45},
number = {8},
pages = {436--445},
year = {2024},
url = {https://doi.org/10.1002/jcc.27249},
doi = {10.1002/JCC.27249},
timestamp = {Thu, 29 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/WangCYCLWY24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangW24,
author = {Jie Wang and
Gui{-}Chang Wang},
title = {Mechanisms of CH\({}_{\mbox{4}}\) activation over oxygen-preadsorbed
transition metals by ReaxFF and {AIMD} simulations},
journal = {J. Comput. Chem.},
volume = {45},
number = {5},
pages = {238--246},
year = {2024},
url = {https://doi.org/10.1002/jcc.27233},
doi = {10.1002/JCC.27233},
timestamp = {Thu, 29 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/WangW24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangYCHLHFCC24,
author = {Shuai Wang and
ChiYung Yam and
Shuguang Chen and
LiHong Hu and
Liping Li and
Faan{-}Fung Hung and
Jiaqi Fan and
Chi{-}Ming Che and
Guanhua Chen},
title = {Predictions of photophysical properties of phosphorescent platinum(II)
complexes based on ensemble machine learning approach},
journal = {J. Comput. Chem.},
volume = {45},
number = {6},
pages = {321--330},
year = {2024},
url = {https://doi.org/10.1002/jcc.27238},
doi = {10.1002/JCC.27238},
timestamp = {Fri, 08 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/WangYCHLHFCC24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangZWZLCW24,
author = {Kai Wang and
Ying Zhang and
Chaoyong Wang and
Jun Zhao and
Le Liu and
Jiaye Chen and
Yarui Wang},
title = {Discovery of a series of silicon-based ferrimagnets in CrMnSi\emph{\({}_{\mbox{\emph{n}}}\)}
(\emph{n} = 4-20) clusters},
journal = {J. Comput. Chem.},
volume = {45},
number = {8},
pages = {446--453},
year = {2024},
url = {https://doi.org/10.1002/jcc.27250},
doi = {10.1002/JCC.27250},
timestamp = {Fri, 22 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/WangZWZLCW24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WilsonGG24,
author = {Carter J. Wilson and
Bert L. de Groot and
Vytautas Gapsys},
title = {Resolving coupled pH titrations using alchemical free energy calculations},
journal = {J. Comput. Chem.},
volume = {45},
number = {17},
pages = {1444--1455},
year = {2024},
url = {https://doi.org/10.1002/jcc.27318},
doi = {10.1002/JCC.27318},
timestamp = {Fri, 31 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WilsonGG24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/X24,
title = {Correction to "Terminal end-on coordination of dinitrogen vs. isoelectronic
{CO:} {A} comparison using the charge displacement analysis"},
journal = {J. Comput. Chem.},
volume = {45},
number = {4},
pages = {230--232},
year = {2024},
url = {https://doi.org/10.1002/jcc.27241},
doi = {10.1002/JCC.27241},
timestamp = {Mon, 08 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/X24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XiaoIVZT24,
author = {Sian Xiao and
Mayar Tarek Ibrahim and
Gennady M. Verkhivker and
Brian D. Zoltowski and
Peng Tao},
title = {\emph{{\(\beta\)}}-sheets mediate the conformational change and allosteric
signal transmission between the \emph{As}LOV2 termini},
journal = {J. Comput. Chem.},
volume = {45},
number = {17},
pages = {1493--1504},
year = {2024},
url = {https://doi.org/10.1002/jcc.27344},
doi = {10.1002/JCC.27344},
timestamp = {Fri, 31 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/XiaoIVZT24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XuZCWYZZ24,
author = {Wenjun Xu and
Yanling Zhao and
Jialu Chen and
Zhongyu Wan and
Dadong Yan and
Xinghua Zhang and
Ruiqin Zhang},
title = {A Q-learning method based on coarse-to-fine potential energy surface
for locating transition state and reaction pathway},
journal = {J. Comput. Chem.},
volume = {45},
number = {8},
pages = {487--497},
year = {2024},
url = {https://doi.org/10.1002/jcc.27259},
doi = {10.1002/JCC.27259},
timestamp = {Thu, 29 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/XuZCWYZZ24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YashminSMS24,
author = {Farnaz Yashmin and
Rohan Sharma and
Lakhya Jyoti Mazumder and
Pankaz Kumar Sharma},
title = {Noble gas dative bonding with coinage metal carbene complexes: {A}
theoretical study},
journal = {J. Comput. Chem.},
volume = {45},
number = {9},
pages = {536--545},
year = {2024},
url = {https://doi.org/10.1002/jcc.27253},
doi = {10.1002/JCC.27253},
timestamp = {Thu, 29 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/YashminSMS24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YuMMSS24,
author = {Isseki Yu and
Takaharu Mori and
Daisuke Matsuoka and
Donatas Surblys and
Yuji Sugita},
title = {{SPANA:} Spatial decomposition analysis for cellular-scale molecular
dynamics simulations},
journal = {J. Comput. Chem.},
volume = {45},
number = {8},
pages = {498--505},
year = {2024},
url = {https://doi.org/10.1002/jcc.27260},
doi = {10.1002/JCC.27260},
timestamp = {Thu, 29 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/YuMMSS24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZengQ24,
author = {Jin Zeng and
Yue Qian},
title = {Adaptive lambda schemes for efficient relative binding free energy
calculation},
journal = {J. Comput. Chem.},
volume = {45},
number = {12},
pages = {855--862},
year = {2024},
url = {https://doi.org/10.1002/jcc.27287},
doi = {10.1002/JCC.27287},
timestamp = {Mon, 15 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZengQ24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZengYZ24,
author = {Jie Zeng and
Feiying You and
Jun Zhu},
title = {Screening seven-electron boron-centered radicals for dinitrogen activation},
journal = {J. Comput. Chem.},
volume = {45},
number = {10},
pages = {648--654},
year = {2024},
url = {https://doi.org/10.1002/jcc.27281},
doi = {10.1002/JCC.27281},
timestamp = {Thu, 21 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ZengYZ24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangHGZC24,
author = {Yueyang Zhang and
Gaofeng Hu and
Xueting Gao and
Zhuxia Zhang and
Peng Cui},
title = {Simulation study on functional group-modified Ni-MOF-74 for CH\({}_{\mbox{4}}\)/N\({}_{\mbox{2}}\)
adsorption separation},
journal = {J. Comput. Chem.},
volume = {45},
number = {17},
pages = {1515--1524},
year = {2024},
url = {https://doi.org/10.1002/jcc.27342},
doi = {10.1002/JCC.27342},
timestamp = {Fri, 31 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangHGZC24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangWLMZQZZJZW24,
author = {Jia{-}Ming Zhang and
Huai{-}Qian Wang and
Hui{-}Fang Li and
Xun{-}Jie Mei and
Jin{-}Kun Zeng and
Lan{-}Xin Qin and
Hao Zheng and
Yong{-}Hang Zhang and
Kai{-}Le Jiang and
Bo Zhang and
Wen{-}Hai Wu},
title = {Aromatic and magnetic properties in a series of heavy rare earth-doped
Ge\({}_{\mbox{6}}\) cluster anions},
journal = {J. Comput. Chem.},
volume = {45},
number = {14},
pages = {1087--1097},
year = {2024},
url = {https://doi.org/10.1002/jcc.27317},
doi = {10.1002/JCC.27317},
timestamp = {Fri, 17 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangWLMZQZZJZW24.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BosySBBC23,
author = {Michal Bosy and
Matthew W. Scroggs and
Timo Betcke and
Erik Burman and
Christopher D. Cooper},
title = {Coupling finite and boundary element methods to solve the Poisson-Boltzmann
equation for electrostatics in molecular solvation},
journal = {J. Comput. Chem.},
volume = {45},
number = {11},
pages = {787--797},
year = {2023},
url = {https://doi.org/10.1002/jcc.27262},
doi = {10.1002/JCC.27262},
timestamp = {Mon, 15 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BosySBBC23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CsiziR23,
author = {Katja{-}Sophia Csizi and
Markus Reiher},
title = {Automated preparation of nanoscopic structures: Graph-based sequence
analysis, mismatch detection, and pH-consistent protonation with uncertainty
estimates},
journal = {J. Comput. Chem.},
volume = {45},
number = {11},
pages = {761--776},
year = {2023},
url = {https://doi.org/10.1002/jcc.27276},
doi = {10.1002/JCC.27276},
timestamp = {Mon, 08 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CsiziR23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KarnamkkottDMM23,
author = {Harsha S. Karnamkkott and
Sujit Das and
Totan Mondal and
Kartik Chandra Mondal},
title = {Small molecule activation by sila/germa boryne species},
journal = {J. Comput. Chem.},
volume = {45},
number = {11},
pages = {804--819},
year = {2023},
url = {https://doi.org/10.1002/jcc.27275},
doi = {10.1002/JCC.27275},
timestamp = {Mon, 15 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KarnamkkottDMM23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KirschbaumWB23,
author = {Thorren Kirschbaum and
Xiangfei Wang and
Annika Bande},
title = {Ground and excited state charge transfer at aqueous nanodiamonds},
journal = {J. Comput. Chem.},
volume = {45},
number = {11},
pages = {710--718},
year = {2023},
url = {https://doi.org/10.1002/jcc.27279},
doi = {10.1002/JCC.27279},
timestamp = {Mon, 15 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KirschbaumWB23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MerazYYS23,
author = {Md Mostakim Meraz and
Wenhong Yang and
Weisheng Yang and
Wen{-}Hua Sun},
title = {Predicting the catalytic activities of transition metal (Cr, Fe, Co,
Ni) complexes towards ethylene polymerization by machine learning},
journal = {J. Comput. Chem.},
volume = {45},
number = {11},
pages = {798--803},
year = {2023},
url = {https://doi.org/10.1002/jcc.27291},
doi = {10.1002/JCC.27291},
timestamp = {Mon, 15 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MerazYYS23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MrovecG23,
author = {Martin Mrovec and
Peter M. W. Gill},
title = {How delocalized are the polyacenes?},
journal = {J. Comput. Chem.},
volume = {45},
number = {11},
pages = {701--709},
year = {2023},
url = {https://doi.org/10.1002/jcc.27258},
doi = {10.1002/JCC.27258},
timestamp = {Mon, 15 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MrovecG23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PuzzariniYA23,
author = {Cristina Puzzarini and
Hexu Ye and
Silvia Alessandrini},
title = {Isomerism of {CH} 2 {SO} : Accurate structural, energetic, and spectroscopic
characterization},
journal = {J. Comput. Chem.},
volume = {45},
number = {11},
pages = {777--786},
year = {2023},
url = {https://doi.org/10.1002/jcc.27283},
doi = {10.1002/JCC.27283},
timestamp = {Mon, 15 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PuzzariniYA23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SiJA23,
author = {Pradip Si and
Ajay Jayanth and
Oliviero Andreussi},
title = {Soft-sphere continuum solvation models for nonaqueous solvents},
journal = {J. Comput. Chem.},
volume = {45},
number = {11},
pages = {719--737},
year = {2023},
url = {https://doi.org/10.1002/jcc.27254},
doi = {10.1002/JCC.27254},
timestamp = {Mon, 08 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SiJA23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SuHHLL23,
author = {Ruirui Su and
Xue He and
Kendall N. Houk and
Qianqian Lu and
Fang Liu},
title = {Periselectivity and ambimodal transition states in cycloadditions
of tetrachloro-\emph{o}-benzoquinone with 6,6-dimethylfulvene},
journal = {J. Comput. Chem.},
volume = {45},
number = {11},
pages = {752--760},
year = {2023},
url = {https://doi.org/10.1002/jcc.27264},
doi = {10.1002/JCC.27264},
timestamp = {Mon, 15 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SuHHLL23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Yoshidome23,
author = {Takashi Yoshidome},
title = {Four-dimensional imaging for cryo-electron microscopy experiments
using molecular simulations and manifold learning},
journal = {J. Comput. Chem.},
volume = {45},
number = {11},
pages = {738--751},
year = {2023},
url = {https://doi.org/10.1002/jcc.27290},
doi = {10.1002/JCC.27290},
timestamp = {Mon, 15 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Yoshidome23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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