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Journal of Computational Chemistry|December 17, 2011
Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexesJan Rezáč, Kevin E Riley, Pavel HobzaJournal of Computational Chemistry|June 10, 2011
A chirality-based metrics for free-energy calculations in biomolecular systemsAdriana Pietropaolo, Davide Branduardi, Massimiliano Bonomi, et al.Journal of Computational Chemistry|May 21, 2011
On the applicability of cluster models to study the chemical reactivity of carbon nanotubesPablo A Denis, Federico IribarneJournal of Computational Chemistry|May 21, 2011
Computer simulation of trifluoromethane properties with ab initio force fieldYi-Hsing Chung, Arvin Huang-Te Li, Sheng D ChaoJournal of Computational Chemistry|May 21, 2011
A dissected ring current model for assessing magnetic aromaticity: a general approach for both organic and inorganic ringsCina Foroutan-Nejad, Shant Shahbazian, Ferran Feixas, et al.Journal of Computational Chemistry|May 21, 2011
Application of a ligand-based theoretical approach to derive conversion paths and ligand conformations in CYP11B2-mediated aldosterone formationLuc Roumen, Bram Van Hoof, Koen Pieterse, et al.Journal of Computational Chemistry|May 21, 2011
Alkaline hydrolysis of ethylene phosphate: an ab initio study by supermolecule model and polarizable continuum approachFuting Xia, Hua ZhuJournal of Computational Chemistry|May 21, 2011
Theoretical study on the ring-opening isomerization reaction mechanism of the ring isomers of N8H8Han-Ying Wu, Wan-Fei Cai, Lai-Cai Li, et al.Journal of Computational Chemistry|February 29, 2012
Flexible protein-ligand docking using the Fleksy protocolMarkus Wagener, Jacob de Vlieg, Sander B NabuursJournal of Computational Chemistry|February 29, 2012
CORAL: QSAR models for acute toxicity in fathead minnow (Pimephales promelas)A P Toropova, A A Toropov, A Lombardo, et al.Pageof 593