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Journal of Computational Chemistry|January 19, 2021
Real-time time-dependent density functional theory using density fitting and the continuous fast multipole methodCarolin Müller, Manas Sharma, Marek SierkaJournal of Computational Chemistry|March 10, 2011
A reoptimized GROMOS force field for hexopyranose-based carbohydrates accounting for the relative free energies of ring conformers, anomers, epimers, hydroxymethyl rotamers, and glycosidic linkage conformersHalvor S Hansen, Philippe H HünenbergerJournal of Computational Chemistry|March 10, 2011
Protein inherent structures by different minimization strategiesFrancesco RaoJournal of Computational Chemistry|March 10, 2011
Internucleotide J-couplings and chemical shifts of the N-H···N hydrogen-bonds in the radiation-damaged guanine-cytosine base pairsHuifang Li, Laibin Zhang, Li Han, et al.Journal of Computational Chemistry|March 10, 2011
Mechanism of methylacetylene bisselenation catalyzed by palladium complex from density functional studyMeiyan Wang, Lin Cheng, Jinping Wang, et al.Journal of Computational Chemistry|March 10, 2011
Spin-driven activation of dioxygen in various metalloenzymes and their inspired modelsAurelien de la Lande, Dennis R Salahub, Jacques Maddaluno, et al.Journal of Computational Chemistry|March 23, 2011
On easy implementation of a variant of the replica exchange with solute tempering in GROMACSTsuyoshi Terakawa, Tomoshi Kameda, Shoji TakadaJournal of Computational Chemistry|March 23, 2011
First-principles investigation of A-B intersite charge transfer and correlated electrical and magnetic properties in BiCu3Fe4O12Hongping Li, Shuhui Lv, Xiaojuan Liu, et al.Journal of Computational Chemistry|March 23, 2011
A theoretical investigation on optimal structures of ethane clusters (C2H6)n with n ≤ 25 and their building-up principleHiroshi TakeuchiJournal of Computational Chemistry|March 23, 2011
Reexamination of the π-bond strengths within H2C=XHn systems: a theoretical studyJun-Xian Chen, Chang Kon Kim, Hai Whang Lee, et al.Pageof 594