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Journal of Computational Chemistry|April 25, 2017
Effects of zero point vibration on the reaction dynamics of water dimer cations following ionizationHiroto TachikawaJournal of Computational Chemistry|April 25, 2017
Conformational changes of ubiquitin under high pressure conditions: A pressure simulated tempering molecular dynamics studyYoshiharu Mori, Yuko OkamotoJournal of Computational Chemistry|March 1, 2008
Molecular simulation of multistate peptide dynamics: a comparison between microsecond timescale sampling and multiple shorter trajectoriesLuca Monticelli, Eric J Sorin, D Peter Tieleman, et al.Journal of Computational Chemistry|March 1, 2008
Local approach to coupled cluster evaluation of polarizabilities for long conjugated moleculesQingxu Li, Yuanping Yi, Zhigang ShuaiJournal of Computational Chemistry|July 20, 2007
Torsional effects on excitation energies of thiophene derivatives induced by beta-substituents: comparison between time-dependent density functional theory and approximated coupled cluster approachesM Piacenza, F Della Sala, E Fabiano, et al.Journal of Computational Chemistry|May 23, 2007
Stochastic simulation of physicochemical processes performance over supported metal nanoparticlesEvgenii V Kovalyov, Vladimir I Elokhin, Aleksandr V MyshlyavtsevJournal of Computational Chemistry|April 21, 2007
Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsityYousung Jung, Yihan Shao, Martin Head-GordonJournal of Computational Chemistry|August 1, 2007
An approximate diatomics in molecules formulation of generalized valence bond theoryJohn CullenJournal of Computational Chemistry|September 6, 2007
Empirical bond-order potential for hydrocarbons: adaptive treatment of van der Waals interactionsAibing Liu, Steven J StuartJournal of Computational Chemistry|September 19, 2007
Insertion of C50 into single-walled carbon nanotubes: Selectivity in interwall spacing and C50 isomersZhen Zhou, Jijun Zhao, Paul von Ragué Schleyer, et al.Pageof 593