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@article{DBLP:journals/jcc/AhirwarD23, author = {Mini Bharati Ahirwar and Milind M. Deshmukh}, title = {Fragments-in-fragments method for efficient and reliable estimates of individual hydrogen bond energies in large molecular clusters}, journal = {J. Comput. Chem.}, volume = {44}, number = {23}, pages = {1861--1874}, year = {2023}, url = {https://doi.org/10.1002/jcc.27133}, doi = {10.1002/JCC.27133}, timestamp = {Sat, 05 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/AhirwarD23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/AlQaisiMMRASRAFBJ23, author = {Samah Al{-}Qaisi and Abdelazim M. Mebed and Muhammad Mushtaq and D. P. Rai and Tahani A. Alrebdi and Rais Ahmad Sheikh and Habib Rached and R. Ahmed and Muhammad Faizan and S. Bouzgarrou and Muhammad Anjum Javed}, title = {A theoretical investigation of the lead-free double perovskites halides Rb\({}_{\mbox{2}}\)XCl\({}_{\mbox{6}}\) {(X} = Se, Ti) for optoelectronic and thermoelectric applications}, journal = {J. Comput. Chem.}, volume = {44}, number = {19}, pages = {1690--1703}, year = {2023}, url = {https://doi.org/10.1002/jcc.27119}, doi = {10.1002/JCC.27119}, timestamp = {Fri, 21 Jul 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/AlQaisiMMRASRAFBJ23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/AlQaisiRABBMKAVE23, author = {Samah Al{-}Qaisi and Habib Rached and Tahani A. Alrebdi and S. Bouzgarrou and Debidatta Behera and Sanat Kumar Mukherjee and Mohamed Khuili and Mohamed Adam and Ajay Singh Verma and Mohammed Ezzeldien}, title = {Study of mechanical, optical, and thermoelectric characteristics of Ba\({}_{\mbox{2}}\)XMoO\({}_{\mbox{6}}\) {(X} = Zn, Cd) double perovskite for energy harvesting}, journal = {J. Comput. Chem.}, volume = {44}, number = {32}, pages = {2442--2452}, year = {2023}, url = {https://doi.org/10.1002/jcc.27209}, doi = {10.1002/JCC.27209}, timestamp = {Wed, 24 Jan 2024 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/AlQaisiRABBMKAVE23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/AliBASKW23, author = {Malak Azmat Ali and Aboud Ahmed Awadh Bahajjaj and Samah Al{-}Qaisi and Mika A. Sillanp{\"{a}}{\"{a}} and Afzal Khan and Xiaoyu Wang}, title = {Structural, electronic, magnetic and thermoelectric properties of Tl\({}_{\mbox{2}}\)NbX\({}_{\mbox{6}}\) {(X} = Cl, Br) variant perovskites calculated via density functional theory}, journal = {J. Comput. Chem.}, volume = {44}, number = {23}, pages = {1875--1883}, year = {2023}, url = {https://doi.org/10.1002/jcc.27166}, doi = {10.1002/JCC.27166}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/AliBASKW23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/AndersWKTP23, author = {Jennifer Anders and Henrik Wiedenhaupt and Florian Kreuter and Ralf Tonner{-}Zech and Beate Paulus}, title = {Chemical bonding of HF, HCl, and {H} 2 {O} onto {YF} 3 surfaces: Quantification by first principles}, journal = {J. Comput. Chem.}, volume = {44}, number = {25}, pages = {1986--1997}, year = {2023}, url = {https://doi.org/10.1002/jcc.27168}, doi = {10.1002/JCC.27168}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/AndersWKTP23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/AnilaS23, author = {Sebastian Anila and Cherumuttathu H. Suresh}, title = {Fulleride-metal {\(\eta\)}\({}^{\mbox{5}}\) sandwich and multi-decker sandwich complexes: {A} {DFT} prediction}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {199--208}, year = {2023}, url = {https://doi.org/10.1002/jcc.26860}, doi = {10.1002/JCC.26860}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/AnilaS23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/AraujoRWSPSPG23, author = {Luis Octavio de Araujo and Celso R. C. R{\^{e}}go and Wolfgang Wenzel and Danilo N. Silveira and Maur{\'{\i}}cio J. Piotrowski and Fernando P. Sabino and Yohanes Pramudya and Diego Guedes{-}Sobrinho}, title = {How cation nature controls the bandgap and bulk Rashba splitting of halide perovskites}, journal = {J. Comput. Chem.}, volume = {44}, number = {14}, pages = {1395--1403}, year = {2023}, url = {https://doi.org/10.1002/jcc.27094}, doi = {10.1002/JCC.27094}, timestamp = {Wed, 17 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/AraujoRWSPSPG23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/BajpaiPTANT23, author = {Shitanshu Bajpai and Brian K. Petkov and Muchen Tong and Charlles R. A. Abreu and Nisanth N. Nair and Mark E. Tuckerman}, title = {An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM package}, journal = {J. Comput. Chem.}, volume = {44}, number = {28}, pages = {2166--2183}, year = {2023}, url = {https://doi.org/10.1002/jcc.27182}, doi = {10.1002/JCC.27182}, timestamp = {Sun, 24 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/BajpaiPTANT23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/BandyopadhyayS23, author = {Prasanta Bandyopadhyay and Mainak Sadhukhan}, title = {Modeling coarse-grained van der Waals interactions using dipole-coupled anisotropic quantum Drude oscillators}, journal = {J. Comput. Chem.}, volume = {44}, number = {12}, pages = {1164--1173}, year = {2023}, url = {https://doi.org/10.1002/jcc.27073}, doi = {10.1002/JCC.27073}, timestamp = {Sun, 16 Apr 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/BandyopadhyayS23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/BealVGB23, author = {Roiney Beal and Danillo Valverde and Paulo F. B. Gon{\c{c}}alvez and Antonio Carlos Borin}, title = {Photophysics of \({}^{\mbox{tz}}\)Adenine and \({}^{\mbox{tz}}\)Guanine fluorescent nucleobases embedded into {DNA} and {RNA}}, journal = {J. Comput. Chem.}, volume = {44}, number = {29}, pages = {2246--2255}, year = {2023}, url = {https://doi.org/10.1002/jcc.27194}, doi = {10.1002/JCC.27194}, timestamp = {Sun, 24 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/BealVGB23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/BlancMT23, author = {Ambre Blanc and Antonio Monari and Jean Christophe Tremblay}, title = {A posteriori localization of many-body excited states through simultaneous diagonalization}, journal = {J. Comput. Chem.}, volume = {44}, number = {2}, pages = {105--116}, year = {2023}, url = {https://doi.org/10.1002/jcc.27019}, doi = {10.1002/JCC.27019}, timestamp = {Tue, 07 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/BlancMT23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/BodeR23, author = {Jan Bode and Gabriele Raabe}, title = {Molecular dynamics studies of the solubility behavior of carbon dioxide (CO\({}_{\mbox{2}}\)), difluoromethane (R-32), 1-chloro-3,3,3-trifluoropropene (R-1233zd(E)) and 2,3,3,3-tetrafluoro-1-propene (R-1234yf) in pentaerythritol tetra(2-ethylhexanoate) (PEB8), pentaerythritol tetrabutyrate {(PEC4)} and pentaerythritol tetraoctanoate {(PEC8)}}, journal = {J. Comput. Chem.}, volume = {44}, number = {29}, pages = {2274--2283}, year = {2023}, url = {https://doi.org/10.1002/jcc.27196}, doi = {10.1002/JCC.27196}, timestamp = {Wed, 01 Nov 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/BodeR23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/BorgesGMRNLA23, author = {Itamar Borges Jr. and Roberta M. P. O. Guimar{\~{a}}es and Gabriel Monteiro{-}de{-}Castro and Nath{\'{a}}lia M. P. Rosa and Reed Nieman and Hans Lischka and Ad{\'{e}}lia J. A. Aquino}, title = {A comprehensive analysis of charge transfer effects on donor-pyrene (bridge)-acceptor systems using different substituents}, journal = {J. Comput. Chem.}, volume = {44}, number = {31}, pages = {2424--2436}, year = {2023}, url = {https://doi.org/10.1002/jcc.27208}, doi = {10.1002/JCC.27208}, timestamp = {Thu, 09 Nov 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/BorgesGMRNLA23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/BriccolaniBandiniBPCCA23, author = {Lorenzo Briccolani{-}Bandini and {\'{E}}ric Br{\'{e}}mond and Marco Pagliai and Gianni Cardini and Ilaria Ciofini and Carlo Adamo}, title = {Concerted versus stepwise proton transfer reactions in the [2, 2{\({'}\)}-bipyridyl]-3-3{\({'}\)}-diol molecule: {A} static and dynamic ab-initio investigation}, journal = {J. Comput. Chem.}, volume = {44}, number = {30}, pages = {2308--2318}, year = {2023}, url = {https://doi.org/10.1002/jcc.27198}, doi = {10.1002/JCC.27198}, timestamp = {Tue, 07 May 2024 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/BriccolaniBandiniBPCCA23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/BrodneyBBKOS23, author = {Marian D. Brodney and Gregory A. Bakken and Christopher R. Butler and Jacquelyn L. Klug{-}McLeod and Robert Owen and Shao{-}Tien Sng}, title = {Integrated design environment: {A} multi-use platform for design idea capture, evaluation, and tracking in medicinal chemistry}, journal = {J. Comput. Chem.}, volume = {44}, number = {6}, pages = {788--800}, year = {2023}, url = {https://doi.org/10.1002/jcc.27041}, doi = {10.1002/JCC.27041}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/BrodneyBBKOS23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Brzeski23, author = {Jakub Brzeski}, title = {Aluminabenzene-based Lewis superacids and weakly coordinating anions}, journal = {J. Comput. Chem.}, volume = {44}, number = {15}, pages = {1454--1463}, year = {2023}, url = {https://doi.org/10.1002/jcc.27104}, doi = {10.1002/JCC.27104}, timestamp = {Wed, 17 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Brzeski23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ByunVCHKL23, author = {Jinyoung Byun and Srivithya Vellampatti and Prathit Chatterjee and Sun Ha Hwang and Byoung Choul Kim and Juyong Lee}, title = {Characterization of the role of Kunitz-type protease inhibitor domain in dimerization of amyloid precursor protein}, journal = {J. Comput. Chem.}, volume = {44}, number = {15}, pages = {1437--1445}, year = {2023}, url = {https://doi.org/10.1002/jcc.27100}, doi = {10.1002/JCC.27100}, timestamp = {Wed, 17 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ByunVCHKL23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/CaoKH23, author = {Siqin Cao and Michael L. Kalin and Xuhui Huang}, title = {{EPISOL:} {A} software package with expanded functions to perform 3D-RISM calculations for the solvation of chemical and biological molecules}, journal = {J. Comput. Chem.}, volume = {44}, number = {17}, pages = {1536--1549}, year = {2023}, url = {https://doi.org/10.1002/jcc.27088}, doi = {10.1002/JCC.27088}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/CaoKH23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/CaparCZ23, author = {M. Ilk Capar and A. Cetin and Alexandre V. Zakharov}, title = {Water/organic liquid interface properties with amine, carboxyl, thiol, and methyl terminal groups as seen from {MD} simulations}, journal = {J. Comput. Chem.}, volume = {44}, number = {31}, pages = {2404--2413}, year = {2023}, url = {https://doi.org/10.1002/jcc.27205}, doi = {10.1002/JCC.27205}, timestamp = {Fri, 27 Oct 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/CaparCZ23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/CardenasLMPARPDMN23, author = {Gustavo C{\'{a}}rdenas and Jes{\'{u}}s Lucia{-}Tamudo and Henar Mateo{-}delaFuente and Vito F. Palmisano and Nuria Anguita{-}Ortiz and Lorena Ruano and {\'{A}}lvaro P{\'{e}}rez{-}Barcia and Sergio D{\'{\i}}az{-}Tendero and Marcos Mandado and Juan J. Nogueira}, title = {MoBioTools: {A} toolkit to setup quantum mechanics/molecular mechanics calculations}, journal = {J. Comput. Chem.}, volume = {44}, number = {4}, pages = {516--533}, year = {2023}, url = {https://doi.org/10.1002/jcc.27018}, doi = {10.1002/JCC.27018}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/CardenasLMPARPDMN23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/CehicN23, author = {Mirsada Cehic and Ivana Niksic{-}Franjic}, title = {Reactions of a hydrogen atom with haloacetates in aqueous solutions: Computational evidence for proton-coupled electron transfer and competing mechanisms}, journal = {J. Comput. Chem.}, volume = {44}, number = {28}, pages = {2212--2222}, year = {2023}, url = {https://doi.org/10.1002/jcc.27191}, doi = {10.1002/JCC.27191}, timestamp = {Sun, 24 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/CehicN23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/CerezoS23, author = {Javier Cerezo and Fabrizio Santoro}, title = {\emph{FCclasses3}: Vibrationally-resolved spectra simulated at the edge of the harmonic approximation}, journal = {J. Comput. Chem.}, volume = {44}, number = {4}, pages = {626--643}, year = {2023}, url = {https://doi.org/10.1002/jcc.27027}, doi = {10.1002/JCC.27027}, timestamp = {Sat, 13 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/CerezoS23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Chen23, author = {Guang Chen}, title = {polyGraft 1.0: {A} program for molecular structure and topology generation of polymer-grafted hybrid nanostructures}, journal = {J. Comput. Chem.}, volume = {44}, number = {28}, pages = {2230--2239}, year = {2023}, url = {https://doi.org/10.1002/jcc.27206}, doi = {10.1002/JCC.27206}, timestamp = {Sun, 24 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Chen23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ChenL23, author = {Hsing{-}Yin Chen and Yu{-}Fen Lin}, title = {{DFT} study on the catalytic decomposition of hydrogen peroxide by iron complexes of nitrilotriacetate}, journal = {J. Comput. Chem.}, volume = {44}, number = {26}, pages = {2058--2072}, year = {2023}, url = {https://doi.org/10.1002/jcc.27179}, doi = {10.1002/JCC.27179}, timestamp = {Thu, 31 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ChenL23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ChenX23, author = {Bozhu Chen and Xin Xu}, title = {Discriminating and understanding molecular crystal polymorphism}, journal = {J. Comput. Chem.}, volume = {44}, number = {9}, pages = {969--979}, year = {2023}, url = {https://doi.org/10.1002/jcc.27057}, doi = {10.1002/JCC.27057}, timestamp = {Tue, 21 Mar 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/ChenX23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ChevreauP23, author = {Hilaire Chevreau and Julien Pilm{\'{e}}}, title = {Promising insights in parallel grid-based algorithms for quantum chemical topology}, journal = {J. Comput. Chem.}, volume = {44}, number = {16}, pages = {1505--1516}, year = {2023}, url = {https://doi.org/10.1002/jcc.27105}, doi = {10.1002/JCC.27105}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ChevreauP23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ChoCHS23, author = {Myung Keun Cho and Song{-}Ho Chong and Sihyun Ham and Seokmin Shin}, title = {Comparing the influence of explicit and implicit solvation models on site-specific thermodynamic stability of proteins}, journal = {J. Comput. Chem.}, volume = {44}, number = {25}, pages = {1976--1985}, year = {2023}, url = {https://doi.org/10.1002/jcc.27167}, doi = {10.1002/JCC.27167}, timestamp = {Thu, 31 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ChoCHS23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ChongH23, author = {Song{-}Ho Chong and Sihyun Ham}, title = {Evolutionary conservation of amino acids contributing to the protein folding transition state}, journal = {J. Comput. Chem.}, volume = {44}, number = {9}, pages = {1002--1009}, year = {2023}, url = {https://doi.org/10.1002/jcc.27060}, doi = {10.1002/JCC.27060}, timestamp = {Tue, 28 Mar 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ChongH23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/CordinaST23, author = {Robert J. Cordina and Beccy Smith and Tell Tuttle}, title = {Triacylglyceride melting point determination using coarse-grained molecular dynamics}, journal = {J. Comput. Chem.}, volume = {44}, number = {21}, pages = {1795--1801}, year = {2023}, url = {https://doi.org/10.1002/jcc.27128}, doi = {10.1002/JCC.27128}, timestamp = {Mon, 05 Feb 2024 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/CordinaST23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/DasDSM23, author = {Sujit Das and Kavita Devi and Sonam Suthar and Kartik Chandra Mondal}, title = {Bonding and stability of elusive silaboryne (Si{\unicode{63741}}B) and germaboryne (Ge{\unicode{63741}}B) with donor base ligands}, journal = {J. Comput. Chem.}, volume = {44}, number = {19}, pages = {1673--1689}, year = {2023}, url = {https://doi.org/10.1002/jcc.27118}, doi = {10.1002/JCC.27118}, timestamp = {Fri, 21 Jul 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/DasDSM23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/DengZ23, author = {Qianqian Deng and Jun Zhu}, title = {Adaptive {\(\sigma\)} aromaticity in the rhenacyclopropene rings}, journal = {J. Comput. Chem.}, volume = {44}, number = {29}, pages = {2294--2301}, year = {2023}, url = {https://doi.org/10.1002/jcc.27192}, doi = {10.1002/JCC.27192}, timestamp = {Sun, 24 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/DengZ23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/DeyB23, author = {Priya Dey and Parbati Biswas}, title = {Aggregation propensities of proteins with varying degrees of disorder}, journal = {J. Comput. Chem.}, volume = {44}, number = {8}, pages = {874--886}, year = {2023}, url = {https://doi.org/10.1002/jcc.27049}, doi = {10.1002/JCC.27049}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/DeyB23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/DobrovolskiyK23, author = {Ivan N. Dobrovolskiy and Victor V. Kostjukov}, title = {{TD-DFT} study of {BIPS} spiropyran: Effects of functionals and high-polarity solvent on C\({}_{\mbox{spiro}}\){\unicode{63743}}O bond dissociation and recovery}, journal = {J. Comput. Chem.}, volume = {44}, number = {24}, pages = {1928--1940}, year = {2023}, url = {https://doi.org/10.1002/jcc.27175}, doi = {10.1002/JCC.27175}, timestamp = {Fri, 28 Jul 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/DobrovolskiyK23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/DongLHLYZWZG23, author = {Shizhi Dong and Yanshuai Li and Hongyu Hu and Ruichuan Li and Bing Yan and Xing Zhang and Zeliang Wang and Jinyu Zhang and Lin Guo}, title = {Effect of ZrS\({}_{\mbox{2}}\) load single/dual-atom catalysts on the hydrogen evolution reaction: {A} first-principles study}, journal = {J. Comput. Chem.}, volume = {44}, number = {1}, pages = {15--26}, year = {2023}, url = {https://doi.org/10.1002/jcc.27010}, doi = {10.1002/JCC.27010}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/DongLHLYZWZG23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/DubeySB23, author = {Gurudutt Dubey and Tejender Singh and Prasad V. Bharatam}, title = {The importance of four-membered NHCs in stabilizing Breslow intermediates on benzoin condensation pathway}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {346--354}, year = {2023}, url = {https://doi.org/10.1002/jcc.26935}, doi = {10.1002/JCC.26935}, timestamp = {Mon, 28 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/DubeySB23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/FaizanP23, author = {Mohmmad Faizan and Ravinder Pawar}, title = {Alanine boronic acid functionalized UiO-66 {MOF} as a nanoreactor for the conversion of CO\({}_{\mbox{2}}\) into formic acid}, journal = {J. Comput. Chem.}, volume = {44}, number = {18}, pages = {1624--1633}, year = {2023}, url = {https://doi.org/10.1002/jcc.27113}, doi = {10.1002/JCC.27113}, timestamp = {Mon, 26 Jun 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/FaizanP23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/FanDDWM23, author = {Dan Fan and Juan Du and Jingshuang Dang and Changwei Wang and Yirong Mo}, title = {The strength and selectivity of perfluorinated nano-hoops and buckybowls for anion binding and the nature of anion-{\(\pi\)} interactions}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {138--148}, year = {2023}, url = {https://doi.org/10.1002/jcc.26820}, doi = {10.1002/JCC.26820}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/FanDDWM23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/FatkovaCB23, author = {Katerina Fatkov{\'{a}} and Radim Cajzl and Jaroslav V. Burda}, title = {The vertical excitation energies and a lifetime of the two lowest singlet excited states of the conjugated polyenes from {C2} to {C22:} Ab initio, DFT, and semiclassical {MNDO-MD} simulations}, journal = {J. Comput. Chem.}, volume = {44}, number = {6}, pages = {777--787}, year = {2023}, url = {https://doi.org/10.1002/jcc.27040}, doi = {10.1002/JCC.27040}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/FatkovaCB23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/FelixBMNORGPFP23, author = {Jo{\~{a}}o P. C. S. Felix and Krys E. A. Batista and Wesley O. Morais and Glaucio R. Nagurniak and Renato Pereira Orenha and Celso R. C. R{\^{e}}go and Diego Guedes{-}Sobrinho and Renato L. T. Parreira and Mateus Meneghetti Ferrer and Maur{\'{\i}}cio J. Piotrowski}, title = {Molecular adsorption on coinage metal subnanoclusters: {A} {DFT+D3} investigation}, journal = {J. Comput. Chem.}, volume = {44}, number = {10}, pages = {1040--1051}, year = {2023}, url = {https://doi.org/10.1002/jcc.27063}, doi = {10.1002/JCC.27063}, timestamp = {Sat, 29 Apr 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/FelixBMNORGPFP23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/FeltesPMD23, author = {Bruno C{\'{e}}sar Feltes and {\'{E}}derson Sales Moreira Pinto and Arthur Tonietto Mangini and M{\'{a}}rcio Dorn}, title = {NIAS-Server 2.0: {A} versatile complementary tool for structural biology studies}, journal = {J. Comput. Chem.}, volume = {44}, number = {18}, pages = {1610--1623}, year = {2023}, url = {https://doi.org/10.1002/jcc.27112}, doi = {10.1002/JCC.27112}, timestamp = {Fri, 07 Jul 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/FeltesPMD23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/FreitesLT23, author = {J. Alfredo Freites and Mohab N. Louis and Douglas J. Tobias}, title = {Insights into the solubility of {\(\gamma\)} D-crystallin from multiscale atomistic simulations}, journal = {J. Comput. Chem.}, volume = {44}, number = {19}, pages = {1658--1666}, year = {2023}, url = {https://doi.org/10.1002/jcc.27116}, doi = {10.1002/JCC.27116}, timestamp = {Fri, 21 Jul 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/FreitesLT23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/FukuharaYIO23, author = {Daiki Fukuhara and Masataka Yamauchi and Satoru G. Itoh and Hisashi Okumura}, title = {Ingenuity in performing replica permutation: How to order the state labels for improving sampling efficiency}, journal = {J. Comput. Chem.}, volume = {44}, number = {4}, pages = {534--545}, year = {2023}, url = {https://doi.org/10.1002/jcc.27020}, doi = {10.1002/JCC.27020}, timestamp = {Sat, 13 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/FukuharaYIO23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/GeerlingsP23, author = {Paul Geerlings and Frank De Proft}, title = {External fields in conceptual density functional theory}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {442--455}, year = {2023}, url = {https://doi.org/10.1002/jcc.26978}, doi = {10.1002/JCC.26978}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/GeerlingsP23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/GerhardsNKHS23, author = {Luca Gerhards and Claus Nielsen and Daniel R. Kattnig and P. J. Hore and Ilia A. Solov'yov}, title = {Modeling spin relaxation in complex radical systems using \emph{MolSpin}}, journal = {J. Comput. Chem.}, volume = {44}, number = {19}, pages = {1704--1714}, year = {2023}, url = {https://doi.org/10.1002/jcc.27120}, doi = {10.1002/JCC.27120}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/GerhardsNKHS23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/GhiamiShomamiH23, author = {Ali Ghiami{-}Shomami and Christof H{\"{a}}ttig}, title = {Performance of the {COSMO} solvation model for photoacidity and basicity in water}, journal = {J. Comput. Chem.}, volume = {44}, number = {24}, pages = {1941--1955}, year = {2023}, url = {https://doi.org/10.1002/jcc.27173}, doi = {10.1002/JCC.27173}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/GhiamiShomamiH23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/GorantlaKAMM23, author = {Sai Manoj N. V. T. Gorantla and Harsha S. Karnamkkott and Selvakumar Arumugam and Sangita Mondal and Kartik Chandra Mondal}, title = {Cover Image}, journal = {J. Comput. Chem.}, volume = {44}, number = {1}, pages = {i}, year = {2023}, url = {https://doi.org/10.1002/jcc.27045}, doi = {10.1002/JCC.27045}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/GorantlaKAMM23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/GorantlaKAMM23a, author = {Sai Manoj N. V. T. Gorantla and Harsha S. Karnamkkott and Selvakumar Arumugam and Sangita Mondal and Kartik Chandra Mondal}, title = {Stability and bonding of carbon(0)-iron-N\({}_{\mbox{2}}\) complexes relevant to nitrogenase co-factor: {EDA-NOCV} analyses}, journal = {J. Comput. Chem.}, volume = {44}, number = {1}, pages = {43--60}, year = {2023}, url = {https://doi.org/10.1002/jcc.27012}, doi = {10.1002/JCC.27012}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/GorantlaKAMM23a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/GrandeKB23, author = {Silvia Di Grande and Mihaly K{\'{a}}llay and Vincenzo Barone}, title = {Accurate thermochemistry at affordable cost by means of an improved version of the JunChS-F12 model chemistry}, journal = {J. Comput. Chem.}, volume = {44}, number = {27}, pages = {2149--2157}, year = {2023}, url = {https://doi.org/10.1002/jcc.27187}, doi = {10.1002/JCC.27187}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/GrandeKB23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/GuanSJYW23, author = {Xiao{-}Ling Guan and Rui Sun and Bo Jin and Caixia Yuan and Yan{-}Bo Wu}, title = {3-D molecular stars with covalent axial bonding}, journal = {J. Comput. Chem.}, volume = {44}, number = {15}, pages = {1410--1417}, year = {2023}, url = {https://doi.org/10.1002/jcc.27096}, doi = {10.1002/JCC.27096}, timestamp = {Wed, 17 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/GuanSJYW23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/GusmaoH23, author = {Eriosvaldo Florentino Gusm{\~{a}}o and Roberto Luiz Andrade Haiduke}, title = {Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radon}, journal = {J. Comput. Chem.}, volume = {44}, number = {32}, pages = {2478--2485}, year = {2023}, url = {https://doi.org/10.1002/jcc.27212}, doi = {10.1002/JCC.27212}, timestamp = {Tue, 28 Nov 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/GusmaoH23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/HaaslerMK23, author = {Matthias Haasler and Toni M. Maier and Martin Kaupp}, title = {Toward a correct treatment of core properties with local hybrid functionals}, journal = {J. Comput. Chem.}, volume = {44}, number = {32}, pages = {2461--2477}, year = {2023}, url = {https://doi.org/10.1002/jcc.27211}, doi = {10.1002/JCC.27211}, timestamp = {Tue, 28 Nov 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/HaaslerMK23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/HanasakiACBW23, author = {Kota Hanasaki and Zulfikhar A. Ali and Min Choi and Mauro Del Ben and Bryan M. Wong}, title = {Implementation of real-time {TDDFT} for periodic systems in the open-source PySCF software package}, journal = {J. Comput. Chem.}, volume = {44}, number = {9}, pages = {980--987}, year = {2023}, url = {https://doi.org/10.1002/jcc.27058}, doi = {10.1002/JCC.27058}, timestamp = {Sat, 13 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/HanasakiACBW23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/HarithaS23, author = {Mambatta Haritha and Cherumuttathu H. Suresh}, title = {Hydrogen bonds of OC{\unicode{63743}}NH motif in rings in drugs: {A} molecular electrostatic potential analysis}, journal = {J. Comput. Chem.}, volume = {44}, number = {17}, pages = {1550--1559}, year = {2023}, url = {https://doi.org/10.1002/jcc.27107}, doi = {10.1002/JCC.27107}, timestamp = {Fri, 07 Jul 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/HarithaS23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/HasebeTTT23, author = {Masatoshi Hasebe and Takuro Tsutsumi and Tetsuya Taketsugu and Takao Tsuneda}, title = {Total and orbital density-based analyses of molecules revealing long-range interaction regions}, journal = {J. Comput. Chem.}, volume = {44}, number = {31}, pages = {2391--2403}, year = {2023}, url = {https://doi.org/10.1002/jcc.27204}, doi = {10.1002/JCC.27204}, timestamp = {Fri, 27 Oct 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/HasebeTTT23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/HayashiUUO23, author = {Sota Hayashi and Naoki Uemura and Masayuki Uranagase and Shuji Ogata}, title = {Pressure-assisted decomposition of tricresyl phosphate on amorphous FeO using hybrid quantum-classical simulations}, journal = {J. Comput. Chem.}, volume = {44}, number = {6}, pages = {766--776}, year = {2023}, url = {https://doi.org/10.1002/jcc.27039}, doi = {10.1002/JCC.27039}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/HayashiUUO23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/IgnatchenkoW23, author = {Alexey V. Ignatchenko and Jacob P. Willower}, title = {Schwarz P-surface via isolated sp\({}^{\mbox{2}}\) carbon heptagons: Design and properties}, journal = {J. Comput. Chem.}, volume = {44}, number = {9}, pages = {954--961}, year = {2023}, url = {https://doi.org/10.1002/jcc.27055}, doi = {10.1002/JCC.27055}, timestamp = {Tue, 28 Mar 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/IgnatchenkoW23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/InoueN23, author = {Nobuki Inoue and Takahito Nakajima}, title = {Realistic nuclear charge distribution model function for analytic nuclear attraction integrals in Gaussian basis functions}, journal = {J. Comput. Chem.}, volume = {44}, number = {11}, pages = {1148--1157}, year = {2023}, url = {https://doi.org/10.1002/jcc.27072}, doi = {10.1002/JCC.27072}, timestamp = {Sun, 16 Apr 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/InoueN23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/InoueN23a, author = {Nobuki Inoue and Takahito Nakajima}, title = {Analytical quadrature method using recurrence formulas for two-electron integrals of frequency-dependent Breit interaction}, journal = {J. Comput. Chem.}, volume = {44}, number = {26}, pages = {2073--2085}, year = {2023}, url = {https://doi.org/10.1002/jcc.27180}, doi = {10.1002/JCC.27180}, timestamp = {Thu, 31 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/InoueN23a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/IzsakRBSHCCNS23, author = {R{\'{o}}bert Izs{\'{a}}k and Christoph Riplinger and Nick S. Blunt and Bernardo de Souza and Nicole Holzmann and Ophelia Crawford and Joan Camps and Frank Neese and Patrick Schopf}, title = {Quantum computing in pharma: {A} multilayer embedding approach for near future applications}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {406--421}, year = {2023}, url = {https://doi.org/10.1002/jcc.26958}, doi = {10.1002/JCC.26958}, timestamp = {Fri, 08 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/IzsakRBSHCCNS23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/JungKS23, author = {Jaewoon Jung and Chigusa Kobayashi and Yuji Sugita}, title = {Acceleration of generalized replica exchange with solute tempering simulations of large biological systems on massively parallel supercomputer}, journal = {J. Comput. Chem.}, volume = {44}, number = {20}, pages = {1740--1749}, year = {2023}, url = {https://doi.org/10.1002/jcc.27124}, doi = {10.1002/JCC.27124}, timestamp = {Fri, 21 Jul 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/JungKS23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KalathingalR23, author = {Mahroof Kalathingal and Young Min Rhee}, title = {Molecular mechanism of binding between a therapeutic {RNA} aptamer and its protein target {VEGF:} {A} molecular dynamics study}, journal = {J. Comput. Chem.}, volume = {44}, number = {11}, pages = {1129--1137}, year = {2023}, url = {https://doi.org/10.1002/jcc.27070}, doi = {10.1002/JCC.27070}, timestamp = {Sun, 16 Apr 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KalathingalR23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KanemaruWYN23, author = {Kodai Kanemaru and Yoshihiro Watanabe and Norio Yoshida and Haruyuki Nakano}, title = {Solvent effects in four-component relativistic electronic structure theory based on the reference interaction-site model}, journal = {J. Comput. Chem.}, volume = {44}, number = {1}, pages = {5--14}, year = {2023}, url = {https://doi.org/10.1002/jcc.27009}, doi = {10.1002/JCC.27009}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/KanemaruWYN23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KarachiE23, author = {Sara Sadat Karachi and Kiamars Eskandari}, title = {Bonding in the high spin lithium clusters: Non-nuclear attractors play a crucial role}, journal = {J. Comput. Chem.}, volume = {44}, number = {9}, pages = {962--968}, year = {2023}, url = {https://doi.org/10.1002/jcc.27056}, doi = {10.1002/JCC.27056}, timestamp = {Sun, 12 Mar 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/KarachiE23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KarachiE23a, author = {Sara Sadat Karachi and Kiamars Eskandari}, title = {Back Cover}, journal = {J. Comput. Chem.}, volume = {44}, number = {9}, pages = {C4}, year = {2023}, url = {https://doi.org/10.1002/jcc.27101}, doi = {10.1002/JCC.27101}, timestamp = {Sun, 12 Mar 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/KarachiE23a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KeWX23, author = {Zhipeng Ke and Jingwei Weng and Xin Xu}, title = {Calculating \({}^{\mbox{13}}\)C {NMR} chemical shifts of large molecules using the eXtended {ONIOM} method at high accuracy with a low cost}, journal = {J. Comput. Chem.}, volume = {44}, number = {30}, pages = {2347--2357}, year = {2023}, url = {https://doi.org/10.1002/jcc.27201}, doi = {10.1002/JCC.27201}, timestamp = {Wed, 18 Oct 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KeWX23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KelichZOV23, author = {Payam Kelich and Huanhuan Zhao and Jose R. Orona and Lela Vukovic}, title = {\emph{BinderSpace}: {A} package for sequence space analyses for datasets of affinity-selected oligonucleotides and peptide-based molecules}, journal = {J. Comput. Chem.}, volume = {44}, number = {22}, pages = {1836--1844}, year = {2023}, url = {https://doi.org/10.1002/jcc.27130}, doi = {10.1002/JCC.27130}, timestamp = {Fri, 21 Jul 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KelichZOV23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KhireG23, author = {Subodh Khire and Shridhar R. Gadre}, title = {Development and testing of an algorithm for efficient {MP2/CCSD(T)} energy estimation of molecular clusters with the 2-body approach}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {261--267}, year = {2023}, url = {https://doi.org/10.1002/jcc.26881}, doi = {10.1002/JCC.26881}, timestamp = {Mon, 28 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KhireG23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KidoK23, author = {Kentaro Kido and Masashi Kaneko}, title = {Conformation, hydration, and ligand exchange process of ruthenium nitrosyl complexes in aqueous solution: Free-energy calculations by a combination of molecular-orbital theories and different solvent models}, journal = {J. Comput. Chem.}, volume = {44}, number = {4}, pages = {546--558}, year = {2023}, url = {https://doi.org/10.1002/jcc.27021}, doi = {10.1002/JCC.27021}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KidoK23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KimLZSCZI23, author = {Seonghan Kim and Yi Liu and Matthew Ziarnik and Sangjae Seo and Yiwei Cao and X. Frank Zhang and Wonpil Im}, title = {Binding of human {ACE2} and {RBD} of Omicron enhanced by unique interaction patterns among SARS-CoV-2 variants of concern}, journal = {J. Comput. Chem.}, volume = {44}, number = {4}, pages = {594--601}, year = {2023}, url = {https://doi.org/10.1002/jcc.27025}, doi = {10.1002/JCC.27025}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/KimLZSCZI23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KimRSMVHA23, author = {Taewon David Kim and Michael Richer and Gabriela S{\'{a}}nchez{-}D{\'{\i}}az and Ram{\'{o}}n Alain Miranda{-}Quintana and Toon Verstraelen and Farnaz Heidar{-}Zadeh and Paul W. Ayers}, title = {Fanpy: {A} python library for prototyping multideterminant methods in \emph{ab initio} quantum chemistry}, journal = {J. Comput. Chem.}, volume = {44}, number = {5}, pages = {697--709}, year = {2023}, url = {https://doi.org/10.1002/jcc.27034}, doi = {10.1002/JCC.27034}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KimRSMVHA23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KirklandJV23, author = {Justin K. Kirkland and Sophia K. Johnson and Konstantinos D. Vogiatzis}, title = {Computational investigation of functionalized carbenes on dinitrogen activation}, journal = {J. Comput. Chem.}, volume = {44}, number = {7}, pages = {832--842}, year = {2023}, url = {https://doi.org/10.1002/jcc.27046}, doi = {10.1002/JCC.27046}, timestamp = {Sat, 25 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/KirklandJV23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KohnBHG23, author = {Julia Kohn and Markus Bursch and Andreas Hansen and Stefan Grimme}, title = {Computational study of ground-state properties of \emph{{\(\mu\)}}\({}_{\mbox{2}}\)-bridged group 14 porphyrinic sandwich complexes}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {229--239}, year = {2023}, url = {https://doi.org/10.1002/jcc.26870}, doi = {10.1002/JCC.26870}, timestamp = {Sat, 13 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KohnBHG23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KoliogiorgosPR23, author = {Athanasios Koliogiorgos and Tom{\'{a}}s Polcar and Bohuslav Rezek}, title = {Energy transfer between Si nanocrystals and protoporphyrin molecules as a function of distance, orientation and size}, journal = {J. Comput. Chem.}, volume = {44}, number = {11}, pages = {1138--1147}, year = {2023}, url = {https://doi.org/10.1002/jcc.27071}, doi = {10.1002/JCC.27071}, timestamp = {Sun, 12 Nov 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/KoliogiorgosPR23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KotaruKAK23, author = {Saikiran Kotaru and Sven K{\"{a}}hler and Maristella Alessio and Anna I. Krylov}, title = {Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin-flip {DFT} and Heisenberg effective Hamiltonians}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {367--380}, year = {2023}, url = {https://doi.org/10.1002/jcc.26941}, doi = {10.1002/JCC.26941}, timestamp = {Mon, 28 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KotaruKAK23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KourTBS23, author = {Manjinder Kour and Attila T{\'{a}}borosi and Eric S. Boyd and Robert K. Szilagyi}, title = {Development of molecular cluster models to probe pyrite surface reactivity}, journal = {J. Comput. Chem.}, volume = {44}, number = {32}, pages = {2486--2500}, year = {2023}, url = {https://doi.org/10.1002/jcc.27213}, doi = {10.1002/JCC.27213}, timestamp = {Wed, 24 Jan 2024 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/KourTBS23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KramerPHV23, author = {Aaron Kramer and Ruth Pachter and Julia W. P. Hsu and William G. Vandenberghe}, title = {The effect of solvent on determining highest occupied molecular orbital energies of semiconducting organic molecules: Insight from a combined computational approach}, journal = {J. Comput. Chem.}, volume = {44}, number = {10}, pages = {1064--1072}, year = {2023}, url = {https://doi.org/10.1002/jcc.27065}, doi = {10.1002/JCC.27065}, timestamp = {Sun, 16 Apr 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KramerPHV23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KrogEK23, author = {Dan Krog and Martin B{\o}dker Enghoff and Christoph K{\"{o}}hn}, title = {A Monte Carlo approach to study the effect of ions on the nucleation of sulfuric acid-water clusters}, journal = {J. Comput. Chem.}, volume = {44}, number = {13}, pages = {1250--1262}, year = {2023}, url = {https://doi.org/10.1002/jcc.27076}, doi = {10.1002/JCC.27076}, timestamp = {Sat, 13 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KrogEK23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KumarPKS23, author = {Yenamareddy Bhargav Kumar and Anwesh Pandey and Nandan Kumar and G. Narahari Sastry}, title = {Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: {A} first principles study}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {432--441}, year = {2023}, url = {https://doi.org/10.1002/jcc.26977}, doi = {10.1002/JCC.26977}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KumarPKS23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KurisakiTMUMT23, author = {Ikuo Kurisaki and Seiya Tanaka and Ichiro Mori and Toshihito Umegaki and Yoshiharu Mori and Shigenori Tanaka}, title = {Thermal conductivity and conductance of protein in aqueous solution: Effects of geometrical shape}, journal = {J. Comput. Chem.}, volume = {44}, number = {7}, pages = {857--868}, year = {2023}, url = {https://doi.org/10.1002/jcc.27048}, doi = {10.1002/JCC.27048}, timestamp = {Tue, 28 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/KurisakiTMUMT23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LangstiehLKS23, author = {Derek R. Langstieh and Richard H. Duncan Lyngdoh and Robert Bruce King and Henry F. Schaefer III}, title = {Lantern-type dinickel complexes: An exploration of possibilities for nickel-nickel bonding with bridging bidentate ligands}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {355--366}, year = {2023}, url = {https://doi.org/10.1002/jcc.26936}, doi = {10.1002/JCC.26936}, timestamp = {Mon, 28 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LangstiehLKS23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LazaricPFBH23, author = {Aleksandar Lazaric and Viren Pattni and Kaprao Fuegner and Arieh Ben{-}Naim and Matthias Heyden}, title = {Solvation free energy arithmetic for small organic molecules}, journal = {J. Comput. Chem.}, volume = {44}, number = {13}, pages = {1263--1277}, year = {2023}, url = {https://doi.org/10.1002/jcc.27081}, doi = {10.1002/JCC.27081}, timestamp = {Sat, 29 Apr 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LazaricPFBH23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LeeSP23, author = {Seho Lee and Chaok Seok and Hahnbeom Park}, title = {Benchmarking applicability of medium-resolution cryo-EM protein structures for structure-based drug design}, journal = {J. Comput. Chem.}, volume = {44}, number = {14}, pages = {1360--1368}, year = {2023}, url = {https://doi.org/10.1002/jcc.27091}, doi = {10.1002/JCC.27091}, timestamp = {Wed, 17 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LeeSP23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LeeYKS23, author = {Changsoo Lee and Jinsol Yang and Sohee Kwon and Chaok Seok}, title = {GalaxyDock2-HEME: Protein-ligand docking for heme proteins}, journal = {J. Comput. Chem.}, volume = {44}, number = {14}, pages = {1369--1380}, year = {2023}, url = {https://doi.org/10.1002/jcc.27092}, doi = {10.1002/JCC.27092}, timestamp = {Wed, 17 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LeeYKS23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LefebvreKKBH23, author = {Corentin Lefebvre and Jacques Klein and H. Khartabil and Jean{-}Charles Boisson and Eric H{\'{e}}non}, title = {IGMPlot: {A} program to identify, characterize, and quantify molecular interactions}, journal = {J. Comput. Chem.}, volume = {44}, number = {20}, pages = {1750--1766}, year = {2023}, url = {https://doi.org/10.1002/jcc.27123}, doi = {10.1002/JCC.27123}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LefebvreKKBH23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LevinaT23, author = {Elena O. Levina and Vladimir G. Tsirelson}, title = {{DFT} potentials from a chemical perspective: Anatomy of electron (de)localization in molecules and crystals}, journal = {J. Comput. Chem.}, volume = {44}, number = {22}, pages = {1817--1835}, year = {2023}, url = {https://doi.org/10.1002/jcc.27131}, doi = {10.1002/JCC.27131}, timestamp = {Fri, 21 Jul 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LevinaT23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LiLZZHW23, author = {Xiao{-}Lei Li and Chao{-}Ming Li and Jia{-}Yi Zhu and Zhan Zhou and Qiang Hao and Chang{-}Sheng Wang}, title = {A scheme for rapid evaluation of the intermolecular three-body polarization effect in water clusters}, journal = {J. Comput. Chem.}, volume = {44}, number = {5}, pages = {677--686}, year = {2023}, url = {https://doi.org/10.1002/jcc.27032}, doi = {10.1002/JCC.27032}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/LiLZZHW23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LiZWZZ23, author = {Hongmin Li and Yangyu Zhou and Guanjun Wang and Xiaoqing Zeng and Mingfei Zhou}, title = {Formation and infrared spectroscopic characterization of carbon suboxide complexes TM-\emph{{\(\eta\)}}\({}^{\mbox{1}}\)-C\({}_{\mbox{3}}\)O\({}_{\mbox{2}}\) and the inserted ketenylidene complexes {OCTMCCO} (TM=Cu, Ag, Au) in solid neon}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {129--137}, year = {2023}, url = {https://doi.org/10.1002/jcc.26817}, doi = {10.1002/JCC.26817}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/LiZWZZ23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LigorioRKS23, author = {Raphael F. Lig{\'{o}}rio and Jos{\'{e}} L. Rodrigues and Anna Krawczuk and Leonardo H. R. Dos Santos}, title = {A building-block database of distributed polarizabilities and dipole moments to estimate optical properties of biomacromolecules in isolation or in an explicitly solvated medium}, journal = {J. Comput. Chem.}, volume = {44}, number = {6}, pages = {745--754}, year = {2023}, url = {https://doi.org/10.1002/jcc.27037}, doi = {10.1002/JCC.27037}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LigorioRKS23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LipskaSCLOPCKL23, author = {Agnieszka G. Lipska and Adam K. Sieradzan and Cezary Czaplewski and Andrea D. Lipinska and Krzysztof M. Ocetkiewicz and Jerzy Proficz and Pawel Czarnul and Henryk Krawczyk and Adam Liwo}, title = {Long-time scale simulations of virus-like particles from three human-norovirus strains}, journal = {J. Comput. Chem.}, volume = {44}, number = {16}, pages = {1470--1483}, year = {2023}, url = {https://doi.org/10.1002/jcc.27087}, doi = {10.1002/JCC.27087}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LipskaSCLOPCKL23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LoMLNH23, author = {Rabindranath Lo and Anna Mas{\'{\i}}nov{\'{a}} and Maximili{\'{a}}n Lamanec and Dana Nachtigallova and Pavel Hobza}, title = {The unusual stability of H-bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {329--333}, year = {2023}, url = {https://doi.org/10.1002/jcc.26928}, doi = {10.1002/JCC.26928}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LoMLNH23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LopezSosaCK23, author = {Luis L{\'{o}}pez{-}Sosa and Patrizia Calaminici and Andreas M. K{\"{o}}ster}, title = {Cartesian constraints in {QM/MM} optimizations}, journal = {J. Comput. Chem.}, volume = {44}, number = {30}, pages = {2358--2368}, year = {2023}, url = {https://doi.org/10.1002/jcc.27202}, doi = {10.1002/JCC.27202}, timestamp = {Wed, 20 Mar 2024 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/LopezSosaCK23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LourencoHHCKTS23, author = {Maicon Pierre Louren{\c{c}}o and Jir{\'{\i}} Hostas and Lizandra Barrios Herrera and Patrizia Calaminici and Andreas M. K{\"{o}}ster and Alain Tchagang and Dennis R. Salahub}, title = {GAMaterial - {A} genetic-algorithm software for material design and discovery}, journal = {J. Comput. Chem.}, volume = {44}, number = {7}, pages = {814--823}, year = {2023}, url = {https://doi.org/10.1002/jcc.27043}, doi = {10.1002/JCC.27043}, timestamp = {Sat, 11 Mar 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/LourencoHHCKTS23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LuAMYPXFMKJ23, author = {Hui Lu and Alireza Azizi and Xiao Peng Mi and Wenjing Yu and Yuting Peng and Tianlv Xu and Herbert Fr{\"{u}}chtl and Tanja Van Mourik and Steven R. Kirk and Samantha Jenkins}, title = {Scoring molecular wires subject to an ultrafast laser pulse for molecular electronic devices}, journal = {J. Comput. Chem.}, volume = {44}, number = {21}, pages = {1776--1785}, year = {2023}, url = {https://doi.org/10.1002/jcc.27126}, doi = {10.1002/JCC.27126}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LuAMYPXFMKJ23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LuJWHSL23, author = {Jun{-}Bo Lu and Xue{-}Lian Jiang and Jia{-}Qi Wang and Han{-}Shi Hu and W. H. Eugen Schwarz and Jun Li}, title = {On the highest oxidation states of the actinoids in AnO\({}_{\mbox{4}}\) molecules (An = Ac - Cm): {A} {DMRG-CASSCF} study}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {190--198}, year = {2023}, url = {https://doi.org/10.1002/jcc.26856}, doi = {10.1002/JCC.26856}, timestamp = {Fri, 08 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LuJWHSL23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LuyHGJMT23, author = {Jan{-}Niclas Luy and Pascal Henkel and Daniel Grigjanis and Jannis Jung and Doreen Mollenhauer and Ralf Tonner{-}Zech}, title = {Bonding character of intermediates in on-surface Ullmann reactions revealed with energy decomposition analysis}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {179--189}, year = {2023}, url = {https://doi.org/10.1002/jcc.26855}, doi = {10.1002/JCC.26855}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LuyHGJMT23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MaL0DLLZSJ23, author = {Yingjin Ma and ZhiYing Li and Xin Chen and Bowen Ding and Ning Li and Teng Lu and Baohua Zhang and Bingbing Suo and Zhong Jin}, title = {Machine-learning assisted scheduling optimization and its application in quantum chemical calculations}, journal = {J. Comput. Chem.}, volume = {44}, number = {12}, pages = {1174--1188}, year = {2023}, url = {https://doi.org/10.1002/jcc.27075}, doi = {10.1002/JCC.27075}, timestamp = {Sun, 16 Apr 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/MaL0DLLZSJ23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MaMLYHZ23, author = {Delong Ma and Song Ma and Yunfeng Li and Jianyong Yuan and Jionghao He and Shuangliang Zhao}, title = {Reactivities of silane coupling agents in the silica/rubber composites: Theoretical insights into the relationships between energy barriers and electronic characteristics}, journal = {J. Comput. Chem.}, volume = {44}, number = {4}, pages = {581--593}, year = {2023}, url = {https://doi.org/10.1002/jcc.27024}, doi = {10.1002/JCC.27024}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/MaMLYHZ23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MacchiagodenaPP23, author = {Marina Macchiagodena and Marco Pagliai and Piero Procacci}, title = {{NE-RDFE:} {A} protocol and toolkit for computing relative dissociation free energies with {GROMACS} between dissimilar molecules using bidirectional nonequilibrium dual topology schemes}, journal = {J. Comput. Chem.}, volume = {44}, number = {12}, pages = {1221--1230}, year = {2023}, url = {https://doi.org/10.1002/jcc.27077}, doi = {10.1002/JCC.27077}, timestamp = {Sat, 13 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/MacchiagodenaPP23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MaleyLBSYBE23, author = {Steven M. Maley and Graham R. Lief and Richard M. Buck and Orson L. Sydora and Qing Yang and Steven M. Bischof and Daniel H. Ess}, title = {Density functional theory and {CCSD(T)} evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts}, journal = {J. Comput. Chem.}, volume = {44}, number = {4}, pages = {506--515}, year = {2023}, url = {https://doi.org/10.1002/jcc.26890}, doi = {10.1002/JCC.26890}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/MaleyLBSYBE23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MaltsevAMMO23, author = {Maxim A. Maltsev and Svetlana A. Aksenova and Igor V. Morozov and Yury Minenkov and Evgenia L. Osina}, title = {Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArN\({}^{\mbox{+}}\)}, journal = {J. Comput. Chem.}, volume = {44}, number = {12}, pages = {1189--1198}, year = {2023}, url = {https://doi.org/10.1002/jcc.27078}, doi = {10.1002/JCC.27078}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/MaltsevAMMO23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MazumderSYS23, author = {Lakhya Jyoti Mazumder and Rohan Sharma and Farnaz Yashmin and Pankaz Kumar Sharma}, title = {Beryllium bonding with noble gas atoms}, journal = {J. Comput. Chem.}, volume = {44}, number = {4}, pages = {644--655}, year = {2023}, url = {https://doi.org/10.1002/jcc.27028}, doi = {10.1002/JCC.27028}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/MazumderSYS23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/McCutcheonC23, author = {Jessica N. McCutcheon and D. Allen Clabo Jr.}, title = {An atoms-in-molecules characterization of the nature of the O{\unicode{63743}}O bond in peroxides and nitroxide dimers}, journal = {J. Comput. Chem.}, volume = {44}, number = {13}, pages = {1278--1290}, year = {2023}, url = {https://doi.org/10.1002/jcc.27082}, doi = {10.1002/JCC.27082}, timestamp = {Sat, 29 Apr 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/McCutcheonC23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MelinHALW23, author = {Timoth{\'{e}} R. L. Melin and Preston Harell and Betoul Ali and Narasimhan Loganathan and Angela K. Wilson}, title = {Thermochemistry of per- and polyfluoroalkyl substances}, journal = {J. Comput. Chem.}, volume = {44}, number = {4}, pages = {570--580}, year = {2023}, url = {https://doi.org/10.1002/jcc.27023}, doi = {10.1002/JCC.27023}, timestamp = {Mon, 05 Feb 2024 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/MelinHALW23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MelseAKZ23, author = {Okke Melse and Iris Antes and Ville R. I. Kaila and Martin Zacharias}, title = {Benchmarking biomolecular force field-based Zn\({}^{\mbox{2+}}\) for mono- and bimetallic ligand binding sites}, journal = {J. Comput. Chem.}, volume = {44}, number = {8}, pages = {912--926}, year = {2023}, url = {https://doi.org/10.1002/jcc.27052}, doi = {10.1002/JCC.27052}, timestamp = {Sat, 13 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/MelseAKZ23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MilanezSJUFALM23, author = {Bruno D. Milanez and Gustavo M. dos Santos and Max Pinheiro Jr and Leonardo T. Ueno and Luiz F. A. Ferr{\~{a}}o and Ad{\'{e}}lia J. A. Aquino and Hans Lischka and Francisco B. C. Machado}, title = {Structural stability and the low-lying singlet and triplet states of BN-\emph{n}-acenes, \emph{n} = 1-7}, journal = {J. Comput. Chem.}, volume = {44}, number = {6}, pages = {755--765}, year = {2023}, url = {https://doi.org/10.1002/jcc.27038}, doi = {10.1002/JCC.27038}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/MilanezSJUFALM23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MinenkovCP23, author = {Yury Minenkov and Luigi Cavallo and Kirk A. Peterson}, title = {Influence of the complete basis set approximation, tight weighted-core, and diffuse functions on the {DLPNO-CCSD(T1)} atomization energies of neutral H,C,O-compounds}, journal = {J. Comput. Chem.}, volume = {44}, number = {5}, pages = {687--696}, year = {2023}, url = {https://doi.org/10.1002/jcc.27033}, doi = {10.1002/JCC.27033}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/MinenkovCP23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MishimaIKSAKO23, author = {Hirokazu Mishima and Yukihiro Itoh and Takashi Kurohara and Takayoshi Suzuki and Naoya Asada and Ken{-}ichi Kusakabe and Yuko Okamoto}, title = {Origin of the kinetic HDAC2-selectivity of an {HDAC} inhibitor}, journal = {J. Comput. Chem.}, volume = {44}, number = {18}, pages = {1604--1609}, year = {2023}, url = {https://doi.org/10.1002/jcc.27111}, doi = {10.1002/JCC.27111}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/MishimaIKSAKO23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MitsutaA23, author = {Yuki Mitsuta and Toshio Asada}, title = {Curvature-weighted nudged elastic band method using the Riemann curvature}, journal = {J. Comput. Chem.}, volume = {44}, number = {5}, pages = {662--669}, year = {2023}, url = {https://doi.org/10.1002/jcc.27030}, doi = {10.1002/JCC.27030}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/MitsutaA23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MitsutaA23a, author = {Yuki Mitsuta and Toshio Asada}, title = {Nudged elastic stiffness band method: {A} method to solve kinks problems of reaction paths}, journal = {J. Comput. Chem.}, volume = {44}, number = {23}, pages = {1884--1897}, year = {2023}, url = {https://doi.org/10.1002/jcc.27169}, doi = {10.1002/JCC.27169}, timestamp = {Sat, 05 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/MitsutaA23a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MondalJSSC23, author = {Sukanta Mondal and Gourhari Jana and Hemant Kumar Srivastava and Garikapati Narahari Sastry and Pratim Kumar Chattaraj}, title = {Structure and stability of the sH binary hydrate cavity and host-guest versus guest-guest interactions therein: {A} {DFT} approach}, journal = {J. Comput. Chem.}, volume = {44}, number = {15}, pages = {1446--1453}, year = {2023}, url = {https://doi.org/10.1002/jcc.27102}, doi = {10.1002/JCC.27102}, timestamp = {Wed, 17 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/MondalJSSC23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MonteirodeCastroB23, author = {Gabriel Monteiro{-}de{-}Castro and Itamar Borges Jr.}, title = {A Hammett's analysis of the substituent effect in functionalized diketopyrrolopyrrole {(DPP)} systems: Optoelectronic properties and intramolecular charge transfer effects}, journal = {J. Comput. Chem.}, volume = {44}, number = {29}, pages = {2256--2273}, year = {2023}, url = {https://doi.org/10.1002/jcc.27195}, doi = {10.1002/JCC.27195}, timestamp = {Sun, 24 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/MonteirodeCastroB23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Morera-BoadoB23, author = {Cercis Morera{-}Boado and Margarita Isabel Bernal{-}Uruchurtu}, title = {Interaction energy of Cl\({}_{\mbox{2}}\) and Br\({}_{\mbox{2}}\) with H\({}_{\mbox{2}}\)O: Exchange, dispersion and density the crucial ingredients}, journal = {J. Comput. Chem.}, volume = {44}, number = {10}, pages = {1073--1087}, year = {2023}, url = {https://doi.org/10.1002/jcc.27066}, doi = {10.1002/JCC.27066}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Morera-BoadoB23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MorinMartinezAZCM23, author = {Armando A. Morin{-}Martinez and Jessica Arcudia and Ximena Zarate and Miguel Eduardo Cifuentes{-}Quintal and Gabriel Merino}, title = {The quest for a bidirectional auxetic, elastic, and enhanced fracture toughness material: Revisiting the mechanical properties of the BeH\({}_{\mbox{2}}\) monolayers}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {248--255}, year = {2023}, url = {https://doi.org/10.1002/jcc.26875}, doi = {10.1002/JCC.26875}, timestamp = {Fri, 08 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/MorinMartinezAZCM23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MuhasinaP23, author = {Puthan Veetil Muhasina and Pattiyil Parameswaran}, title = {{\(\sigma\)} versus {\(\pi\)}-radical: Tuning the electronic nature of neutral carbon {(I)} compounds with three non-bonding electrons}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {422--431}, year = {2023}, url = {https://doi.org/10.1002/jcc.26964}, doi = {10.1002/JCC.26964}, timestamp = {Mon, 28 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/MuhasinaP23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/NakamuraANNKTN23, author = {Shinya Nakamura and Tatsuo Akaki and Keiji Nishiwaki and Midori Nakatani and Yuji Kawase and Yuki Takahashi and Isao Nakanishi}, title = {System truncation accelerates binding affinity calculations with the fragment molecular orbital method: {A} benchmark study}, journal = {J. Comput. Chem.}, volume = {44}, number = {7}, pages = {824--831}, year = {2023}, url = {https://doi.org/10.1002/jcc.27044}, doi = {10.1002/JCC.27044}, timestamp = {Sat, 25 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/NakamuraANNKTN23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/NamLC23, author = {Youhyun Nam and Songyi Lee and Rakwoo Chang}, title = {Structure and stability of polydiacetylene membrane systems: Molecular dynamics simulation studies}, journal = {J. Comput. Chem.}, volume = {44}, number = {8}, pages = {927--934}, year = {2023}, url = {https://doi.org/10.1002/jcc.27053}, doi = {10.1002/JCC.27053}, timestamp = {Tue, 28 Mar 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/NamLC23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/NashSH23, author = {Harry W. Nash and Robert A. Shaw and John Grant Hill}, title = {Correlation consistent auxiliary basis sets in density fitting Hartree-Fock: The atoms sodium through argon revisited}, journal = {J. Comput. Chem.}, volume = {44}, number = {11}, pages = {1119--1128}, year = {2023}, url = {https://doi.org/10.1002/jcc.27069}, doi = {10.1002/JCC.27069}, timestamp = {Sat, 13 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/NashSH23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Neese23, author = {Frank Neese}, title = {The {SHARK} integral generation and digestion system}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {381--396}, year = {2023}, url = {https://doi.org/10.1002/jcc.26942}, doi = {10.1002/JCC.26942}, timestamp = {Sat, 13 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Neese23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/NeugebauerBEHG23, author = {Hagen Neugebauer and Benedikt B{\"{a}}dorf and Sebastian Ehlert and Andreas Hansen and Stefan Grimme}, title = {High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methods}, journal = {J. Comput. Chem.}, volume = {44}, number = {27}, pages = {2120--2129}, year = {2023}, url = {https://doi.org/10.1002/jcc.27185}, doi = {10.1002/JCC.27185}, timestamp = {Sun, 24 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/NeugebauerBEHG23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/NieuwlandVBG23, author = {Celine Nieuwland and Pascal Vermeeren and Friedrich Matthias Bickelhaupt and C{\'{e}}lia Fonseca Guerra}, title = {Understanding chemistry with the symmetry-decomposed Voronoi deformation density charge analysis}, journal = {J. Comput. Chem.}, volume = {44}, number = {27}, pages = {2108--2119}, year = {2023}, url = {https://doi.org/10.1002/jcc.27184}, doi = {10.1002/JCC.27184}, timestamp = {Sun, 24 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/NieuwlandVBG23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/NourianP23, author = {Pouria Nourian and Andrew J. Peters}, title = {Implementation of probe rheology simulation technique in atomistically detailed molecular dynamics simulations}, journal = {J. Comput. Chem.}, volume = {44}, number = {16}, pages = {1484--1492}, year = {2023}, url = {https://doi.org/10.1002/jcc.27099}, doi = {10.1002/JCC.27099}, timestamp = {Fri, 07 Jul 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/NourianP23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/NovakPGP23, author = {Jurica Novak and Prateek Pathak and Maria A. Grishina and Vladimir A. Potemkin}, title = {The design of compounds with desirable properties - The anti-HIV case study}, journal = {J. Comput. Chem.}, volume = {44}, number = {10}, pages = {1016--1030}, year = {2023}, url = {https://doi.org/10.1002/jcc.27061}, doi = {10.1002/JCC.27061}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/NovakPGP23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ODonnellAC23, author = {Timoth{\'{e}}e O'Donnell and Viraj Agashe and Fr{\'{e}}d{\'{e}}ric Cazals}, title = {Geometric constraints within tripeptides and the existence of tripeptide reconstructions}, journal = {J. Comput. Chem.}, volume = {44}, number = {13}, pages = {1236--1249}, year = {2023}, url = {https://doi.org/10.1002/jcc.27074}, doi = {10.1002/JCC.27074}, timestamp = {Sat, 29 Apr 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ODonnellAC23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ODonnellC23, author = {Timoth{\'{e}}e O'Donnell and Fr{\'{e}}d{\'{e}}ric Cazals}, title = {Enhanced conformational exploration of protein loops using a global parameterization of the backbone geometry}, journal = {J. Comput. Chem.}, volume = {44}, number = {11}, pages = {1094--1104}, year = {2023}, url = {https://doi.org/10.1002/jcc.27067}, doi = {10.1002/JCC.27067}, timestamp = {Sun, 16 Apr 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ODonnellC23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/OtlyotovM23, author = {Arseniy A. Otlyotov and Yury Minenkov}, title = {Gas-phase thermochemistry of noncovalent ligand-alkali metal ion clusters: An impact of low frequencies}, journal = {J. Comput. Chem.}, volume = {44}, number = {22}, pages = {1807--1816}, year = {2023}, url = {https://doi.org/10.1002/jcc.27129}, doi = {10.1002/JCC.27129}, timestamp = {Fri, 21 Jul 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/OtlyotovM23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/OzuguzelANMK23, author = {Umut Ozuguzel and Ad{\'{e}}lia J. A. Aquino and Reed Nieman and Shelley D. Minteer and Carol Korzeniewski}, title = {Resonance Raman spectra and excited state properties of methyl viologen and its radical cation from time-dependent density functional theory}, journal = {J. Comput. Chem.}, volume = {44}, number = {31}, pages = {2414--2423}, year = {2023}, url = {https://doi.org/10.1002/jcc.27207}, doi = {10.1002/JCC.27207}, timestamp = {Fri, 27 Oct 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/OzuguzelANMK23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/PagolaPFL23, author = {Gabriel I. Pagola and Patricio F. Provasi and Marta B. Ferraro and Paolo Lazzeretti}, title = {On the axial chirality of leucoindigo}, journal = {J. Comput. Chem.}, volume = {44}, number = {17}, pages = {1578--1586}, year = {2023}, url = {https://doi.org/10.1002/jcc.27109}, doi = {10.1002/JCC.27109}, timestamp = {Fri, 07 Jul 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/PagolaPFL23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/PalC23, author = {Ranita Pal and Pratim Kumar Chattaraj}, title = {Electrophilicity index revisited}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {278--297}, year = {2023}, url = {https://doi.org/10.1002/jcc.26886}, doi = {10.1002/JCC.26886}, timestamp = {Mon, 28 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/PalC23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Pan23, author = {Cong Pan}, title = {A formula and numerical study on Ewald 1D summation}, journal = {J. Comput. Chem.}, volume = {44}, number = {8}, pages = {902--911}, year = {2023}, url = {https://doi.org/10.1002/jcc.27051}, doi = {10.1002/JCC.27051}, timestamp = {Tue, 21 Mar 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/Pan23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/PanthiDC23, author = {Bhavana Panthi and Saheb Dutta and Amalendu Chandra}, title = {All-atom simulations of the trimeric spike protein of SARS-CoV-2 in aqueous medium: Nature of interactions, conformational stability and free energy diagrams for conformational transition of the protein}, journal = {J. Comput. Chem.}, volume = {44}, number = {17}, pages = {1560--1577}, year = {2023}, url = {https://doi.org/10.1002/jcc.27108}, doi = {10.1002/JCC.27108}, timestamp = {Fri, 07 Jul 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/PanthiDC23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ParambathTP23, author = {Sneha Parambath and Vishnu Thannimangalath and Pattiyil Parameswaran}, title = {Dative quadruple bonds between d\({}^{\mbox{10}}\) transition metals and beryllium in BeM(PMe\({}_{\mbox{3}}\))\({}_{\mbox{2}}\) and BeM(CO)\({}_{\mbox{2}}\) {(M} = Ni, Pd, and Pt) complexes: Transition metal fragments as six-electron donor and two-electron acceptor}, journal = {J. Comput. Chem.}, volume = {44}, number = {18}, pages = {1645--1652}, year = {2023}, url = {https://doi.org/10.1002/jcc.27115}, doi = {10.1002/JCC.27115}, timestamp = {Fri, 07 Jul 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ParambathTP23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ParkJJL23, author = {Jimin Park and InSuk Joung and Keehyoung Joo and Jooyoung Lee}, title = {Application of conformational space annealing to the protein structure modeling using cryo-EM maps}, journal = {J. Comput. Chem.}, volume = {44}, number = {30}, pages = {2332--2346}, year = {2023}, url = {https://doi.org/10.1002/jcc.27200}, doi = {10.1002/JCC.27200}, timestamp = {Fri, 27 Oct 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ParkJJL23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/PascaleDGD23, author = {Fabien Pascale and Klaus Doll and Francesco Silvio Gentile and Roberto Dovesi}, title = {How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds}, journal = {J. Comput. Chem.}, volume = {44}, number = {2}, pages = {65--75}, year = {2023}, url = {https://doi.org/10.1002/jcc.27015}, doi = {10.1002/JCC.27015}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/PascaleDGD23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/PerumallaGPHHJ23, author = {D. Sravanakumar Perumalla and Sagar Ghorai and Tanmoy Pal and Drahom{\'{\i}}r Hnyk and Josef Holub and Eluvathingal D. Jemmis}, title = {Rearrangement of dicarboranyl methyl cation to icosahedral C\({}_{\mbox{3}}\)B\({}_{\mbox{9}}\)H\({}_{\mbox{12}}\)\({}^{\mbox{+}}\): An ab initio dynamics view}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {256--260}, year = {2023}, url = {https://doi.org/10.1002/jcc.26880}, doi = {10.1002/JCC.26880}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/PerumallaGPHHJ23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/PomogaevaLZT23, author = {Anna V. Pomogaeva and Anna S. Lisovenko and Artem S. Zavgorodnii and Alexey Y. Timoshkin}, title = {Lewis acid stabilized group 13-15 element analogs of ethylene}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {218--228}, year = {2023}, url = {https://doi.org/10.1002/jcc.26867}, doi = {10.1002/JCC.26867}, timestamp = {Mon, 28 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/PomogaevaLZT23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/PoojaP23, author = {Pooja and Ravinder Pawar}, title = {Origin of structure and stability of M@C\({}_{\mbox{18}}\) {(M} = Cu, Ag, and Au) complexes with D\({}_{\mbox{9h}}\) point group}, journal = {J. Comput. Chem.}, volume = {44}, number = {21}, pages = {1786--1794}, year = {2023}, url = {https://doi.org/10.1002/jcc.27127}, doi = {10.1002/JCC.27127}, timestamp = {Fri, 21 Jul 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/PoojaP23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/PorwalCI23, author = {Vishal Kumar Porwal and Antoine Carof and Francesca Ingrosso}, title = {Hydration effects on the vibrational properties of carboxylates: From continuum models to {QM/MM} simulations}, journal = {J. Comput. Chem.}, volume = {44}, number = {23}, pages = {1898--1911}, year = {2023}, url = {https://doi.org/10.1002/jcc.27171}, doi = {10.1002/JCC.27171}, timestamp = {Sat, 05 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/PorwalCI23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/PutroSANA23, author = {Permono Adi Putro and Aditya Wibawa Sakti and Faozan Ahmad and Hiromi Nakai and Husin Alatas}, title = {Quantum mechanical assessment on the optical properties of capsanthin conformers}, journal = {J. Comput. Chem.}, volume = {44}, number = {30}, pages = {2319--2331}, year = {2023}, url = {https://doi.org/10.1002/jcc.27199}, doi = {10.1002/JCC.27199}, timestamp = {Fri, 27 Oct 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/PutroSANA23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/RahaliZSRA23, author = {Emna Rahali and Mohamed Oussama Zouaghi and Javier Fern{\'{a}}ndez Sanz and Noureddine Raouafi and Youssef Arfaoui}, title = {{\(\sigma\)}-Hole intermolecular interactions between carbon oxides and dihalogens: Ab-initio investigations}, journal = {J. Comput. Chem.}, volume = {44}, number = {15}, pages = {1426--1436}, year = {2023}, url = {https://doi.org/10.1002/jcc.27098}, doi = {10.1002/JCC.27098}, timestamp = {Wed, 17 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/RahaliZSRA23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/RamosSanchezHG23, author = {Pablo Ramos{-}S{\'{a}}nchez and Jeremy N. Harvey and Jos{\'{e}} A. G{\'{a}}mez}, title = {An automated method for graph-based chemical space exploration and transition state finding}, journal = {J. Comput. Chem.}, volume = {44}, number = {1}, pages = {27--42}, year = {2023}, url = {https://doi.org/10.1002/jcc.27011}, doi = {10.1002/JCC.27011}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/RamosSanchezHG23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/RappoportBMLGSF23, author = {Dmitrij Rappoport and Samuel Bekoe and Luke Nambi Mohanam and Scott Le and Naje' George and Ziyue Shen and Filipp Furche}, title = {Libkrylov: {A} modular open-source software library for extremely large on-the-fly matrix computations}, journal = {J. Comput. Chem.}, volume = {44}, number = {11}, pages = {1105--1118}, year = {2023}, url = {https://doi.org/10.1002/jcc.27068}, doi = {10.1002/JCC.27068}, timestamp = {Mon, 28 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/RappoportBMLGSF23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/RasspeLangeHGHLH23, author = {Lukas Ra{\ss}pe{-}Lange and Alexander Hoffmann and Christoph Udo Gertig and Joshua Heck and Kai Leonhard and Sonja Herres{-}Pawlis}, title = {Geometrical benchmarking and analysis of redox potentials of copper(I/II) guanidine-quinoline complexes: Comparison of semi-empirical tight-binding and {DFT} methods and the challenge of describing the entatic state (part {III)}}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {319--328}, year = {2023}, url = {https://doi.org/10.1002/jcc.26927}, doi = {10.1002/JCC.26927}, timestamp = {Sat, 13 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/RasspeLangeHGHLH23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/RastetterWH23, author = {Ursula Rastetter and Axel Jacobi von Wangelin and Carmen Herrmann}, title = {Redox-active ligands as a challenge for electronic structure methods}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {468--479}, year = {2023}, url = {https://doi.org/10.1002/jcc.27013}, doi = {10.1002/JCC.27013}, timestamp = {Sat, 13 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/RastetterWH23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ReitzMSDCSJK23, author = {Linda S. Reitz and Peter C. M{\"{u}}ller and David Schnieders and Richard Dronskowski and Woon Ih Choi and Won{-}Joon Son and Inkook Jang and Dae Sin Kim}, title = {On the atomistic origin of the polymorphism and the dielectric physical properties of beryllium oxide}, journal = {J. Comput. Chem.}, volume = {44}, number = {10}, pages = {1052--1063}, year = {2023}, url = {https://doi.org/10.1002/jcc.27064}, doi = {10.1002/JCC.27064}, timestamp = {Sat, 13 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ReitzMSDCSJK23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/RezendeSB23, author = {Umar Lucio Rezende and Leonardo A. De Souza and Jadson Cl{\'{a}}udio Belchior}, title = {An approach based on genetic algorithms and machine learning coupled for studying alloy and molecular clusters by optimizing quantum energy surfaces}, journal = {J. Comput. Chem.}, volume = {44}, number = {24}, pages = {1956--1969}, year = {2023}, url = {https://doi.org/10.1002/jcc.27174}, doi = {10.1002/JCC.27174}, timestamp = {Sat, 05 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/RezendeSB23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/RousseyD23, author = {Nicole M. Roussey and Alex Dickson}, title = {Quality over quantity: Sampling high probability rare events with the weighted ensemble algorithm}, journal = {J. Comput. Chem.}, volume = {44}, number = {8}, pages = {935--947}, year = {2023}, url = {https://doi.org/10.1002/jcc.27054}, doi = {10.1002/JCC.27054}, timestamp = {Sat, 13 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/RousseyD23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/RublevTB23, author = {Pavel Rublev and Nikolay V. Tkachenko and Alexander I. Boldyrev}, title = {Overlapping electron density and the global delocalization of \emph{{\(\pi\)}}-aromatic fragments as the reason of conductivity of the biphenylene network}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {168--178}, year = {2023}, url = {https://doi.org/10.1002/jcc.26854}, doi = {10.1002/JCC.26854}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/RublevTB23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SabaterSSA23, author = {Enric Sabater and Miquel Sol{\`{a}} and Pedro Salvador and Diego M. Andrada}, title = {Cage-size effects on the encapsulation of P\({}_{\mbox{2}}\) by fullerenes}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {268--277}, year = {2023}, url = {https://doi.org/10.1002/jcc.26884}, doi = {10.1002/JCC.26884}, timestamp = {Mon, 26 Jun 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SabaterSSA23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SagatovaGSB23, author = {Dinara N. Sagatova and Pavel N. Gavryushkin and Nursultan E. Sagatov and Maksim V. Banaev}, title = {Crystal structures and \emph{P-T} phase diagrams of SrC 2 {O} 5 and BaC 2 {O} 5}, journal = {J. Comput. Chem.}, volume = {44}, number = {32}, pages = {2453--2460}, year = {2023}, url = {https://doi.org/10.1002/jcc.27210}, doi = {10.1002/JCC.27210}, timestamp = {Tue, 07 May 2024 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SagatovaGSB23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Saielli23, author = {Giacomo Saielli}, title = {Computational {NMR} spectroscopy of \({}^{\mbox{205}}\)Tl}, journal = {J. Comput. Chem.}, volume = {44}, number = {25}, pages = {2016--2029}, year = {2023}, url = {https://doi.org/10.1002/jcc.27176}, doi = {10.1002/JCC.27176}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Saielli23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Salgado-BlancoF23, author = {Daniel Salgado{-}Blanco and Diana S. M. Flores{-}Salda{\~{n}}a and Fabiola Jaimes{-}Miranda and Florentino L{\'{o}}pez{-}Ur{\'{\i}}as}, title = {Electronic and magnetic properties of {TATA-DNA} sequence driven by chemical functionalization}, journal = {J. Comput. Chem.}, volume = {44}, number = {12}, pages = {1199--1207}, year = {2023}, url = {https://doi.org/10.1002/jcc.27079}, doi = {10.1002/JCC.27079}, timestamp = {Sat, 29 Apr 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Salgado-BlancoF23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SarkarSMP23, author = {Arkadeep Sarkar and Lucia Sessa and Francesco Marrafino and Stefano Piotto}, title = {{GUIDE:} {A} {GUI} for automated quantum chemistry calculations}, journal = {J. Comput. Chem.}, volume = {44}, number = {25}, pages = {2030--2036}, year = {2023}, url = {https://doi.org/10.1002/jcc.27177}, doi = {10.1002/JCC.27177}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SarkarSMP23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SchmittK23, author = {Manuel Schmitt and Ingo Krossing}, title = {Terminal end-on coordination of dinitrogen versus isoelectronic {CO:} {A} comparison using the charge displacement analysis}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {149--158}, year = {2023}, url = {https://doi.org/10.1002/jcc.26837}, doi = {10.1002/JCC.26837}, timestamp = {Sat, 13 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SchmittK23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SchmitzS23, author = {Gunnar Schmitz and Bastian Schnieder}, title = {Adaptive regularized Gaussian process regression for application in the context of hydrogen adsorption on graphene sheets}, journal = {J. Comput. Chem.}, volume = {44}, number = {6}, pages = {732--744}, year = {2023}, url = {https://doi.org/10.1002/jcc.27035}, doi = {10.1002/JCC.27035}, timestamp = {Tue, 28 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/SchmitzS23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SchneiderC23, author = {Felipe S. S. Schneider and Giovanni F. Caramori}, title = {Overreact, an in silico lab: Automative quantum chemical microkinetic simulations for complex chemical reactions}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {209--217}, year = {2023}, url = {https://doi.org/10.1002/jcc.26861}, doi = {10.1002/JCC.26861}, timestamp = {Mon, 28 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SchneiderC23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SchneiderR23, author = {Moritz Schneider and Guntram Rauhut}, title = {Quantum chemical rovibrational analysis of aminoborane and its isotopologues}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {298--306}, year = {2023}, url = {https://doi.org/10.1002/jcc.26893}, doi = {10.1002/JCC.26893}, timestamp = {Mon, 28 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SchneiderR23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SchwanAZSVDSM23, author = {Sebastian Schwan and Andreas J. Achazi and Ferdinand Ziese and Peter R. Schreiner and Kerstin Volz and Stefanie Dehnen and Simone Sanna and Doreen Mollenhauer}, title = {Insights into molecular cluster materials with adamantane-like core structures by considering dimer interactions}, journal = {J. Comput. Chem.}, volume = {44}, number = {7}, pages = {843--856}, year = {2023}, url = {https://doi.org/10.1002/jcc.27047}, doi = {10.1002/JCC.27047}, timestamp = {Tue, 07 May 2024 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SchwanAZSVDSM23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SeidlerLB23, author = {Leopold Maximilian Seidler and Joachim Laun and Thomas Bredow}, title = {BSSE-corrected consistent Gaussian basis sets of triple-zeta valence quality of the lanthanides La-Lu for solid-state calculations}, journal = {J. Comput. Chem.}, volume = {44}, number = {15}, pages = {1418--1425}, year = {2023}, url = {https://doi.org/10.1002/jcc.27097}, doi = {10.1002/JCC.27097}, timestamp = {Wed, 17 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SeidlerLB23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ShaimardanovSP23, author = {Arslan R. Shaimardanov and Dmitry Shulga and Vladimir A. Palyulin}, title = {On hidden anisotropy of formally charged fragments}, journal = {J. Comput. Chem.}, volume = {44}, number = {13}, pages = {1312--1315}, year = {2023}, url = {https://doi.org/10.1002/jcc.27083}, doi = {10.1002/JCC.27083}, timestamp = {Sat, 29 Apr 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ShaimardanovSP23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ShekarappaKL23, author = {Sharath Belenahalli Shekarappa and Shivananda Kandagalla and Julian Lee}, title = {Development of machine learning models based on molecular fingerprints for selection of small molecule inhibitors against {JAK2} protein}, journal = {J. Comput. Chem.}, volume = {44}, number = {16}, pages = {1493--1504}, year = {2023}, url = {https://doi.org/10.1002/jcc.27103}, doi = {10.1002/JCC.27103}, timestamp = {Fri, 07 Jul 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ShekarappaKL23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SieradzanSLCLLOPCKL23, author = {Adam K. Sieradzan and Jordi Sans{-}Du{\~{n}}{\'{o}} and Emilia A. Lubecka and Cezary Czaplewski and Agnieszka G. Lipska and Henryk Leszczynski and Krzysztof M. Ocetkiewicz and Jerzy Proficz and Pawel Czarnul and Henryk Krawczyk and Adam Liwo}, title = {Optimization of parallel implementation of {UNRES} package for coarse-grained simulations to treat large proteins}, journal = {J. Comput. Chem.}, volume = {44}, number = {4}, pages = {602--625}, year = {2023}, url = {https://doi.org/10.1002/jcc.27026}, doi = {10.1002/JCC.27026}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SieradzanSLCLLOPCKL23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SobhiMBNMC23, author = {Chafia Sobhi and Lynda Merzoud and Souad Bouasla and Abdelmalek Khorief Nacereddine and Christophe Morell and Henry Chermette}, title = {Understanding the mechanism and regio- and stereo selectivity of {[3} + 2] cycloaddition reactions between substituted azomethine ylide and 3, 3, 3-trifluoro-1-nitroprop-1-ene, within the molecular electron density theory}, journal = {J. Comput. Chem.}, volume = {44}, number = {12}, pages = {1208--1220}, year = {2023}, url = {https://doi.org/10.1002/jcc.27080}, doi = {10.1002/JCC.27080}, timestamp = {Sun, 16 Apr 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SobhiMBNMC23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SomnarinKGG23, author = {Thanachon Somnarin and Pacharaporn Krawmanee and Matthew Paul Gleeson and Duangkamol Gleeson}, title = {Computational investigation of the radical-mediated mechanism of formation of difluoro methyl oxindoles: Elucidation of the reaction selectivity and yields}, journal = {J. Comput. Chem.}, volume = {44}, number = {5}, pages = {670--676}, year = {2023}, url = {https://doi.org/10.1002/jcc.27031}, doi = {10.1002/JCC.27031}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/SomnarinKGG23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SongDH23, author = {Zilin Song and Ye Ding and Jing Huang}, title = {Constant advance replicas method for locating minimum energy paths and transition states}, journal = {J. Comput. Chem.}, volume = {44}, number = {26}, pages = {2042--2057}, year = {2023}, url = {https://doi.org/10.1002/jcc.27178}, doi = {10.1002/JCC.27178}, timestamp = {Thu, 31 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SongDH23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SugitaH23, author = {Masatake Sugita and Fumio Hirata}, title = {Realization of the structural fluctuation of biomolecules in solution: Generalized Langevin mode analysis}, journal = {J. Comput. Chem.}, volume = {44}, number = {10}, pages = {1031--1039}, year = {2023}, url = {https://doi.org/10.1002/jcc.27062}, doi = {10.1002/JCC.27062}, timestamp = {Sun, 16 Apr 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SugitaH23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SummaZL23, author = {Francesco Ferdinando Summa and Riccardo Zanasi and Paolo Lazzeretti}, title = {On the computation of frequency-dependent molecular magnetizabilities via dynamical charge and current electron densities}, journal = {J. Comput. Chem.}, volume = {44}, number = {16}, pages = {1517--1530}, year = {2023}, url = {https://doi.org/10.1002/jcc.27106}, doi = {10.1002/JCC.27106}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SummaZL23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SunHHCMW23, author = {Yuchen Sun and Xibing He and Tingjun Hou and Lianjin Cai and Viet Hoang Man and Junmei Wang}, title = {Development and test of highly accurate endpoint free energy methods. 1: Evaluation of {ABCG2} charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the {PBSA} method}, journal = {J. Comput. Chem.}, volume = {44}, number = {14}, pages = {1334--1346}, year = {2023}, url = {https://doi.org/10.1002/jcc.27089}, doi = {10.1002/JCC.27089}, timestamp = {Wed, 17 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SunHHCMW23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SunHHMW23, author = {Yuchen Sun and Tingjun Hou and Xibing He and Viet Hoang Man and Junmei Wang}, title = {Development and test of highly accurate endpoint free energy methods. 2: Prediction of logarithm of \emph{n}-octanol-water partition coefficient (logP) for druglike molecules using {MM-PBSA} method}, journal = {J. Comput. Chem.}, volume = {44}, number = {13}, pages = {1300--1311}, year = {2023}, url = {https://doi.org/10.1002/jcc.27086}, doi = {10.1002/JCC.27086}, timestamp = {Sat, 29 Apr 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SunHHMW23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SunHPHB23, author = {Xiaobo Sun and Thomas Hansen and Jordi Poater and Trevor A. Hamlin and Friedrich Matthias Bickelhaupt}, title = {Rational design of iron catalysts for {C-X} bond activation}, journal = {J. Comput. Chem.}, volume = {44}, number = {4}, pages = {495--505}, year = {2023}, url = {https://doi.org/10.1002/jcc.26818}, doi = {10.1002/JCC.26818}, timestamp = {Sat, 13 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SunHPHB23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SutharM23, author = {Sonam Suthar and Kartik Chandra Mondal}, title = {Open shell versus closed shell bonding interaction in cyclopropane derivatives: {EDA-NOCV} analyses}, journal = {J. Comput. Chem.}, volume = {44}, number = {28}, pages = {2184--2211}, year = {2023}, url = {https://doi.org/10.1002/jcc.27190}, doi = {10.1002/JCC.27190}, timestamp = {Sun, 24 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SutharM23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/TaoualiANC23, author = {Walid Taouali and Kamel Alimi and Asma Sindhoo Nangraj and Mark E. Casida}, title = {Density-functional theory {(DFT)} and time-dependent {DFT} study of the chemical and physical origins of key photoproperties of end-group derivatives of a nonfullerene acceptor molecule for bulk heterojunction organic solar cells}, journal = {J. Comput. Chem.}, volume = {44}, number = {27}, pages = {2130--2148}, year = {2023}, url = {https://doi.org/10.1002/jcc.27186}, doi = {10.1002/JCC.27186}, timestamp = {Sun, 24 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/TaoualiANC23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/TehraniACRTVAH23, author = {Alireza Tehrani and James S. M. Anderson and Debajit Chakraborty and Juan I. Rodriguez{-}Hernandez and David C. Thompson and Toon Verstraelen and Paul W. Ayers and Farnaz Heidar{-}Zadeh}, title = {An information-theoretic approach to basis-set fitting of electron densities and other non-negative functions}, journal = {J. Comput. Chem.}, volume = {44}, number = {25}, pages = {1998--2015}, year = {2023}, url = {https://doi.org/10.1002/jcc.27170}, doi = {10.1002/JCC.27170}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/TehraniACRTVAH23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/TemelTK23, author = {M{\"{u}}tesir Temel and Omer Tayfuroglu and Abdulkadir Kocak}, title = {The performance of {ANI-ML} potentials for ligand-n(H\({}_{\mbox{2}}\)O) interaction energies and estimation of hydration free energies from end-point {MD} simulations}, journal = {J. Comput. Chem.}, volume = {44}, number = {4}, pages = {559--569}, year = {2023}, url = {https://doi.org/10.1002/jcc.27022}, doi = {10.1002/JCC.27022}, timestamp = {Sat, 25 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/TemelTK23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ThomasHargreavesLCPB23, author = {Lewis R. Thomas{-}Hargreaves and Yu{-}Qian Liu and Zhongma Cui and Sudip Pan and Magnus R. Buchner}, title = {Bonding situations in tricoordinated beryllium phenyl complexes}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {397--405}, year = {2023}, url = {https://doi.org/10.1002/jcc.26950}, doi = {10.1002/JCC.26950}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ThomasHargreavesLCPB23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/TianXJT23, author = {Hao Tian and Sian Xiao and Xi Jiang and Peng Tao}, title = {PASSerRank: Prediction of allosteric sites with learning to rank}, journal = {J. Comput. Chem.}, volume = {44}, number = {28}, pages = {2223--2229}, year = {2023}, url = {https://doi.org/10.1002/jcc.27193}, doi = {10.1002/JCC.27193}, timestamp = {Tue, 07 May 2024 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/TianXJT23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Tikhonov23, author = {Denis S. Tikhonov}, title = {Metadynamics simulations with Bohmian-style bias potential}, journal = {J. Comput. Chem.}, volume = {44}, number = {21}, pages = {1771--1775}, year = {2023}, url = {https://doi.org/10.1002/jcc.27125}, doi = {10.1002/JCC.27125}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Tikhonov23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/TomecekLS23, author = {Josef Tomecek and Cen Li and Georg Schreckenbach}, title = {Actinium coordination chemistry: {A} density functional theory study with monodentate and bidentate ligands}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {334--345}, year = {2023}, url = {https://doi.org/10.1002/jcc.26929}, doi = {10.1002/JCC.26929}, timestamp = {Mon, 28 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/TomecekLS23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/TsunedaSHTT23, author = {Takao Tsuneda and Hiroki Sumitomo and Masatoshi Hasebe and Takuro Tsutsumi and Tetsuya Taketsugu}, title = {Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry}, journal = {J. Comput. Chem.}, volume = {44}, number = {2}, pages = {93--104}, year = {2023}, url = {https://doi.org/10.1002/jcc.27017}, doi = {10.1002/JCC.27017}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/TsunedaSHTT23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/UddinACMKJIIOAEH23, author = {Md. Jaish Uddin and Hasina Akhter and Urmi Chowdhury and Jannatul Mawah and Sanzida Tul Karim and Mohammad Jomel and Md. Sirajul Islam and Mohammad Raqibul Islam and Latifa Afrin Bhuiyan Onin and Md. Ackas Ali and Faiyaz Md. Efaz and Mohammad A. Halim}, title = {Large scale peptide screening against main protease of {SARS} CoV-2}, journal = {J. Comput. Chem.}, volume = {44}, number = {8}, pages = {887--901}, year = {2023}, url = {https://doi.org/10.1002/jcc.27050}, doi = {10.1002/JCC.27050}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/UddinACMKJIIOAEH23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/UgandiR23, author = {Mihkel Ugandi and Michael Roemelt}, title = {A configuration-based heatbath-CI for spin-adapted multireference electronic structure calculations with large active spaces}, journal = {J. Comput. Chem.}, volume = {44}, number = {31}, pages = {2374--2390}, year = {2023}, url = {https://doi.org/10.1002/jcc.27203}, doi = {10.1002/JCC.27203}, timestamp = {Wed, 01 Nov 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/UgandiR23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/UslerKBS23, author = {Adrian L. Usler and Dennis Kemp and Alexander Bonkowski and Roger A. De Souza}, title = {A general expression for the statistical error in a diffusion coefficient obtained from a solid-state molecular-dynamics simulation}, journal = {J. Comput. Chem.}, volume = {44}, number = {14}, pages = {1347--1359}, year = {2023}, url = {https://doi.org/10.1002/jcc.27090}, doi = {10.1002/JCC.27090}, timestamp = {Wed, 17 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/UslerKBS23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ValdesCP23, author = {{\'{A}}lvaro Vald{\'{e}}s and Adriana Cabrera{-}Ram{\'{\i}}rez and Rita Prosmiti}, title = {Confining CO\({}_{\mbox{2}}\) inside sI clathrate-hydrates: The impact of the CO\({}_{\mbox{2}}\)-water interaction on quantized dynamics}, journal = {J. Comput. Chem.}, volume = {44}, number = {17}, pages = {1587--1598}, year = {2023}, url = {https://doi.org/10.1002/jcc.27110}, doi = {10.1002/JCC.27110}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ValdesCP23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/VornwegWJ23, author = {Johannes R. Vornweg and Mario Wolter and Christoph R. Jacob}, title = {A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions}, journal = {J. Comput. Chem.}, volume = {44}, number = {18}, pages = {1634--1644}, year = {2023}, url = {https://doi.org/10.1002/jcc.27114}, doi = {10.1002/JCC.27114}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/VornwegWJ23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/VorosM23, author = {D{\'{o}}ra V{\"{o}}r{\"{o}}s and Sebastian Mai}, title = {Excited states of ortho-nitrobenzaldehyde as a challenging case for single- and multi-reference electronic structure theory}, journal = {J. Comput. Chem.}, volume = {44}, number = {14}, pages = {1381--1394}, year = {2023}, url = {https://doi.org/10.1002/jcc.27093}, doi = {10.1002/JCC.27093}, timestamp = {Wed, 17 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/VorosM23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Vyboishchikov23, author = {Sergei F. Vyboishchikov}, title = {A quick solvation energy estimator based on electronegativity equalization}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {307--318}, year = {2023}, url = {https://doi.org/10.1002/jcc.26894}, doi = {10.1002/JCC.26894}, timestamp = {Sat, 13 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Vyboishchikov23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Wang23, author = {Kai Wang}, title = {Cr\({}_{\mbox{2}}\)Ge\emph{\({}_{\mbox{\emph{n}}}\)}\({}^{\mbox{-}}\) (\emph{n} = 15-20) clusters with two Cr atoms exhibited antiferromagnetic coupling}, journal = {J. Comput. Chem.}, volume = {44}, number = {19}, pages = {1667--1672}, year = {2023}, url = {https://doi.org/10.1002/jcc.27117}, doi = {10.1002/JCC.27117}, timestamp = {Fri, 21 Jul 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Wang23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/WangCTZW23, author = {Chao Wang and Lin Chen and Wanxia Tang and Bing Zhao and Ruige Wang}, title = {Molecular basis of {RNA} recognition by {TBP} of {HIV-1} from multiple molecular dynamics simulations and energy predictions}, journal = {J. Comput. Chem.}, volume = {44}, number = {13}, pages = {1291--1299}, year = {2023}, url = {https://doi.org/10.1002/jcc.27084}, doi = {10.1002/JCC.27084}, timestamp = {Sat, 29 Apr 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/WangCTZW23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/WangFLZ23, author = {Yu{-}Chen Wang and Shishi Feng and WanZhen Liang and Yi Zhao}, title = {Comment on "A posteriori localization of many-body excited states through simultaneous diagonalization"}, journal = {J. Comput. Chem.}, volume = {44}, number = {27}, pages = {2158--2159}, year = {2023}, url = {https://doi.org/10.1002/jcc.27188}, doi = {10.1002/JCC.27188}, timestamp = {Sun, 24 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/WangFLZ23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/WeiserCDBEF23, author = {Jonas Weiser and Jingjing Cui and Rian D. Dewhurst and Holger Braunschweig and Bernd Engels and Felipe Fantuzzi}, title = {Structure and bonding of proximity-enforced main-group dimers stabilized by a rigid naphthyridine diimine ligand}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {456--467}, year = {2023}, url = {https://doi.org/10.1002/jcc.26994}, doi = {10.1002/JCC.26994}, timestamp = {Sat, 13 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/WeiserCDBEF23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/WeserHM23, author = {Oskar Weser and Bj{\"{o}}rn Hein{-}Janke and Ricardo A. Mata}, title = {Automated handling of complex chemical structures in \emph{Z}-matrix coordinates - The chemcoord library}, journal = {J. Comput. Chem.}, volume = {44}, number = {5}, pages = {710--726}, year = {2023}, url = {https://doi.org/10.1002/jcc.27029}, doi = {10.1002/JCC.27029}, timestamp = {Tue, 28 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/WeserHM23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/WuKGBYJMM23, author = {Yufeng Wu and Jiajie Kang and Wei Gao and Mingshu Bi and Dongcheng Yang and Runlai Ji and Qingwei Meng and Cunfei Ma}, title = {A {DFT} and kinetic study: Is it possible to prepare epoxides without catalysts using the in-situ generated peroxy radicals or peroxides by one-step method?}, journal = {J. Comput. Chem.}, volume = {44}, number = {24}, pages = {1917--1927}, year = {2023}, url = {https://doi.org/10.1002/jcc.27172}, doi = {10.1002/JCC.27172}, timestamp = {Sat, 05 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/WuKGBYJMM23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/WuLSC23, author = {Mincong Wu and Jun Liao and Zirui Shu and Changjun Chen}, title = {Front Cover}, journal = {J. Comput. Chem.}, volume = {44}, number = {22}, pages = {C1}, year = {2023}, url = {https://doi.org/10.1002/jcc.27189}, doi = {10.1002/JCC.27189}, timestamp = {Fri, 21 Jul 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/WuLSC23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/WuLSC23a, author = {Mincong Wu and Jun Liao and Zirui Shu and Changjun Chen}, title = {Enhanced sampling in explicit solvent by deep learning module in {FSATOOL}}, journal = {J. Comput. Chem.}, volume = {44}, number = {22}, pages = {1845--1856}, year = {2023}, url = {https://doi.org/10.1002/jcc.27132}, doi = {10.1002/JCC.27132}, timestamp = {Fri, 21 Jul 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/WuLSC23a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/XieSPLCZMTLM23, author = {Zhaoxuan Xie and Yinxuan Song and Fangwen Peng and Jianhao Li and Yifan Cheng and Lingzhi Zhang and Yingjin Ma and Yingqi Tian and Zhen Luo and Haibo Ma}, title = {Kylin 1.0: An ab-initio density matrix renormalization group quantum chemistry program}, journal = {J. Comput. Chem.}, volume = {44}, number = {13}, pages = {1316--1328}, year = {2023}, url = {https://doi.org/10.1002/jcc.27085}, doi = {10.1002/JCC.27085}, timestamp = {Tue, 07 May 2024 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/XieSPLCZMTLM23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/XuDZ23, author = {Yu{-}Sheng Xu and Dong Die and Ben{-}Xia Zheng}, title = {Growth pattern and electronic and magnetic properties of Cr-doped silver clusters}, journal = {J. Comput. Chem.}, volume = {44}, number = {29}, pages = {2284--2293}, year = {2023}, url = {https://doi.org/10.1002/jcc.27197}, doi = {10.1002/JCC.27197}, timestamp = {Sun, 24 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/XuDZ23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/YanezOMA23, author = {Manuel Y{\'{a}}{\~{n}}ez and Filiberto Ort{\'{\i}}z{-}Chi and Gabriel Merino and Ibon Alkorta}, title = {Dismantlement of ammonia upon interaction with Be\({}_{\mbox{\emph{n}}}\) (\emph{n} {\(\leq\)} 10) clusters}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {159--167}, year = {2023}, url = {https://doi.org/10.1002/jcc.26843}, doi = {10.1002/JCC.26843}, timestamp = {Sat, 13 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/YanezOMA23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/YarishGGRMG23, author = {Dzvenymyra Yarish and Sofiya Garkot and Oleksandr O. Grygorenko and Dmytro S. Radchenko and Yurii S. Moroz and Oleksandr Gurbych}, title = {Advancing molecular graphs with descriptors for the prediction of chemical reaction yields}, journal = {J. Comput. Chem.}, volume = {44}, number = {2}, pages = {76--92}, year = {2023}, url = {https://doi.org/10.1002/jcc.27016}, doi = {10.1002/JCC.27016}, timestamp = {Tue, 07 May 2024 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/YarishGGRMG23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/YashminMSS23, author = {Farnaz Yashmin and Lakhya Jyoti Mazumder and Rohan Sharma and Pankaz Kumar Sharma}, title = {Coordination of noble gases by alkali-metal-like superatom cation Be\({}_{\mbox{3}}\)B\({}^{\mbox{+}}\)}, journal = {J. Comput. Chem.}, volume = {44}, number = {20}, pages = {1733--1739}, year = {2023}, url = {https://doi.org/10.1002/jcc.27122}, doi = {10.1002/JCC.27122}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/YashminMSS23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/YouC23, author = {Wanli You and Yuandao Chen}, title = {Exploring the inhibition mechanism of SARS-CoV-2 main protease by ebselen: {A} molecular docking, molecular dynamics simulation and {DFT} approach}, journal = {J. Comput. Chem.}, volume = {44}, number = {26}, pages = {2086--2095}, year = {2023}, url = {https://doi.org/10.1002/jcc.27181}, doi = {10.1002/JCC.27181}, timestamp = {Thu, 31 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/YouC23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/YuYLC23, author = {Rui Yu and Gai{-}ru Yan and Yu{-}Qian Liu and Zhong{-}hua Cui}, title = {Two-layer molecular rotors: {A} zinc dimer rotating over planar hypercoordinate motifs}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {240--247}, year = {2023}, url = {https://doi.org/10.1002/jcc.26871}, doi = {10.1002/JCC.26871}, timestamp = {Mon, 28 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/YuYLC23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ZarneckaK23, author = {Joanna M. Zarnecka and Katarzyna H. Kaminska}, title = {{FRAGMENTISE:} {A} user-friendly, cross-platform tool to create and analyze comprehensive small-molecule fragment databases}, journal = {J. Comput. Chem.}, volume = {44}, number = {26}, pages = {2096--2102}, year = {2023}, url = {https://doi.org/10.1002/jcc.27183}, doi = {10.1002/JCC.27183}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ZarneckaK23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ZhangBHGZ23, author = {Congcong Zhang and Han Bai and Junyuan Hu and Kai Guo and Lili Zhao}, title = {Computationally rational design of metal-involving halogen bonds with {\(\pi\)}-covalency: Structures and bonding analysis}, journal = {J. Comput. Chem.}, volume = {44}, number = {3}, pages = {480--488}, year = {2023}, url = {https://doi.org/10.1002/jcc.27036}, doi = {10.1002/JCC.27036}, timestamp = {Fri, 10 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/ZhangBHGZ23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ZhangZ23, author = {Yingfeng Zhang and Jian Zhao}, title = {A density fitting scheme for the fast evaluation of molecular electrostatic potential}, journal = {J. Comput. Chem.}, volume = {44}, number = {7}, pages = {806--813}, year = {2023}, url = {https://doi.org/10.1002/jcc.27042}, doi = {10.1002/JCC.27042}, timestamp = {Wed, 03 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ZhangZ23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ZhaoKJTHM23, author = {Mingtian Zhao and Abhishek A. Kognole and Sunhwan Jo and Aoxiang Tao and Anthony Hazel and Alexander D. MacKerell Jr.}, title = {GPU-specific algorithms for improved solute sampling in grand canonical Monte Carlo simulations}, journal = {J. Comput. Chem.}, volume = {44}, number = {20}, pages = {1719--1732}, year = {2023}, url = {https://doi.org/10.1002/jcc.27121}, doi = {10.1002/JCC.27121}, timestamp = {Fri, 21 Jul 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ZhaoKJTHM23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ZschauZ23, author = {Richard L. Zschau and Martin Zacharias}, title = {Mechanism of \emph{{\(\beta\)}}-hairpin formation in AzoChignolin and Chignolin}, journal = {J. Comput. Chem.}, volume = {44}, number = {9}, pages = {988--1001}, year = {2023}, url = {https://doi.org/10.1002/jcc.27059}, doi = {10.1002/JCC.27059}, timestamp = {Sat, 13 May 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ZschauZ23.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
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