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Journal of Computational Chemistry|October 24, 2008
An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfacesJuan I Rodríguez, Andreas M Köster, Paul W Ayers, et al.Journal of Computational Chemistry|June 25, 2010
A theoretical study on the catalytic mechanism of Mus musculus adenosine deaminaseXian-Hui Wu, Guo-Lin Zou, Jun-Min Quan, et al.Journal of Computational Chemistry|June 25, 2010
Polarizable empirical force field for sulfur-containing compounds based on the classical Drude oscillator modelXiao Zhu, Alexander D MacKerellJournal of Computational Chemistry|June 4, 2011
Brownian dynamics simulations on CPU and GPU with BD_BOXMaciej Długosz, Paweł Zieliński, Joanna TrylskaJournal of Computational Chemistry|February 21, 2012
Curvature correction for microiterative optimizations with QM/MM electronic embeddingTibor András Rokob, Lubomír RulíšekJournal of Computational Chemistry|January 19, 2012
Voids and necks in liquid ammonia and their roles in diffusion of ions of varying sizeDebashree Chakraborty, Amalendu ChandraJournal of Computational Chemistry|October 20, 2011
Dynamics and mechanism of structural diffusion in linear hydrogen bondSermsiri Chaiwongwattana, Mayuree Phonyiem, Viwat Vchirawongkwin, et al.Journal of Computational Chemistry|October 15, 2011
Molecular dynamics simulation of hydrated DPPC monolayers using charge equilibration force fieldsTimothy R Lucas, Brad A Bauer, Joseph E Davis, et al.Journal of Computational Chemistry|January 10, 2012
Assessment of enveloping distribution sampling to calculate relative free enthalpies of binding for eight netropsin-DNA duplex complexes in aqueous solutionNiels Hansen, Jožica Dolenc, Matthias Knecht, et al.Journal of Computational Chemistry|January 10, 2012
Dispersive interactions in water bilayers at metallic surfaces: a comparison of the PBE and RPBE functional including semiempirical dispersion correctionsKatrin Tonigold, Axel GrossPageof 593