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Journal of Computational Chemistry|September 18, 2004
Theoretical study on reaction mechanism of the fluoromethylene radical with nitrogen dioxideJia-Xu Zhang, Jing-Yao Liu, Ze-Sheng Li, et al.Journal of Computational Chemistry|June 30, 2004
Retardation of setting of plaster of Paris by organic acids: understanding the mechanism through molecular modelingJörg-Rüdiger Hill, Johann PlankJournal of Computational Chemistry|April 30, 2004
Geometry optimization in density functional methodsJ Ulises Reveles, Andreas M KösterJournal of Computational Chemistry|April 30, 2004
Development and testing of a general amber force fieldJunmei Wang, Romain M Wolf, James W Caldwell, et al.Journal of Computational Chemistry|March 9, 2005
Agreement between experiment and hybrid DFT calculations for O--H bond dissociation enthalpies in manganese complexesMarcus Lundberg, Per E M SiegbahnJournal of Computational Chemistry|December 23, 2004
OOPSE: an object-oriented parallel simulation engine for molecular dynamicsMatthew A Meineke, Charles F Vardeman, Teng Lin, et al.Journal of Computational Chemistry|December 23, 2004
A free energy calculation study of the effect of H-->F substitution on binding affinity in ligand-antibody interactionsMinoru Saito, Isao Okazaki, Masayuki Oda, et al.Journal of Computational Chemistry|February 3, 2005
Chemical structures from the analysis of domain-averaged fermi holes. Nature of the Mn-Mn bond in bis(pentacarbonylmanganese)Robert Ponec, Gleb Yuzhakov, Markku R SundbergJournal of Computational Chemistry|February 3, 2005
Structures and electron affinities of the di-arsenic fluorides As2Fn/As2Fn- (n=1-8)Veronika Kasalová, Henry F SchaeferJournal of Computational Chemistry|July 16, 2005
Structure and dynamics of hydrated NH(4) (+): an ab initio QM/MM molecular dynamics simulationPathumwadee Intharathep, Anan Tongraar, Kritsana SagarikPageof 593