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Journal of Computational Chemistry|May 22, 2015
MOLSIM: A modular molecular simulation softwareReščič Jurij, Linse PerJournal of Computational Chemistry|July 22, 2015
Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizabilityNicolás Otero, Christian Van Alsenoy, Claude Pouchan, et al.Journal of Computational Chemistry|July 23, 2016
A generalized operational formula based on total electronic densities to obtain 3D pictures of the dual descriptor to reveal nucleophilic and electrophilic sites accurately on closed-shell moleculesJorge I Martínez-ArayaJournal of Computational Chemistry|July 26, 2016
Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set LimitJunji Seino, Hiromi NakaiJournal of Computational Chemistry|July 20, 2016
Performance of heterogeneous computing with graphics processing unit and many integrated core for hartree potential calculations on a numerical gridSunghwan Choi, Oh-Kyoung Kwon, Jaewook Kim, et al.Journal of Computational Chemistry|April 15, 2020
Absorption and emission properties of 5-phenyl tris(8-hydroxyquinolinato) M(III) complexes (M = Al, Ga, In) and correlations with molecular electrostatic potentialBai A Anjali, Cherumuttathu H SureshJournal of Computational Chemistry|April 15, 2020
Complete active space analysis of a reaction pathway: Investigation of the oxygen-oxygen bond formationRuocheng Han, Sandra LuberJournal of Computational Chemistry|April 17, 2020
Double hybrid DFT calculations with Slater type orbitalsArno Förster, Lucas VisscherJournal of Computational Chemistry|June 17, 2020
Photocatalytic properties of graphene-supported titania clusters from density-functional theorySabuhi V Badalov, René Wilhelm, Wolf G SchmidtJournal of Computational Chemistry|May 1, 2020
Accurate prediction of relative binding affinities of a series of HIV-1 protease inhibitors using semi-empirical quantum mechanical chargeCheng Peng, Jinan Wang, Zhijian Xu, et al.Pageof 598