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Journal of Computational Chemistry|December 15, 2018
Hydrogenation of 3d-metal oxide clusters: Effects on the structure and magnetic propertiesG L Gutsev, K V Bozhenko, L G Gutsev, et al.Journal of Computational Chemistry|December 19, 2017
Complementary version of fermion coupled coherent states method and gram-schmidt algorithm: Theory and applications for electronic states of H2 and H2Mohammadreza Eidi, Mohsen Vafaee, Mitra RooeinJournal of Computational Chemistry|November 29, 2018
The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H2 O2 , H2 S2 , H2 Se2 , and H2 Te2Gabriel I Pagola, Martin A B Larsen, Marta Ferraro, et al.Journal of Computational Chemistry|December 28, 2017
Theoretical insights into the 1D-charge transport properties in a series of hexaazatrinaphthylene-based discotic moleculesBeibei An, Keke Wen, Songyan Feng, et al.Journal of Computational Chemistry|December 31, 2013
Assessing protein-ligand docking for the binding of organometallic compounds to proteinsElisabeth Ortega-Carrasco, Agusti Lledós, Jean-Didier MaréchalJournal of Computational Chemistry|December 31, 2013
Importance of ligand conformational energies in carbohydrate docking: Sorting the wheat from the chaffAnita K Nivedha, Spandana Makeneni, Bethany Lachele Foley, et al.Journal of Computational Chemistry|November 22, 2013
An efficient and extensible format, library, and API for binary trajectory data from molecular simulationsMagnus Lundborg, Rossen Apostolov, Daniel Spångberg, et al.Journal of Computational Chemistry|January 3, 2022
Hydration patterns of rings in drugs and relationship to lipophilicity: A DFT studyMambatta Haritha, Cherumuttathu H SureshJournal of Computational Chemistry|September 6, 2022
Ligand-stabilized heteronuclear diatomics of group 13 and 15Aishvaryadeep Kaur, David J D WilsonJournal of Computational Chemistry|September 7, 2022
Optimization of density fitting auxiliary Slater-type basis functions for time-dependent density functional theoryMarco Medves, Giovanna Fronzoni, Mauro StenerPageof 594