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Journal of Computational Chemistry|August 27, 2010
Modeling environmental effects on charge density distributions in polar organometallics: validation of embedded cluster models for the methyl lithium crystalKathrin Götz, Florian Meier, Carlo Gatti, et al.Journal of Computational Chemistry|August 27, 2010
Accurate prediction of enthalpies of formation for a large set of organic compoundsCun-Xi Liu, Hai-Xia Wang, Ze-Rong Li, et al.Journal of Computational Chemistry|August 27, 2010
DNA-backbone radio resistivity induced by spin blockade effectRamin M Abolfath, Thomas BrabecJournal of Computational Chemistry|September 15, 2010
New parameterization approaches of the LIE method to improve free energy calculations of PlmII-Inhibitors complexesPedro A Valiente, Alejandro Gil, Paulo R Batista, et al.Journal of Computational Chemistry|September 15, 2010
Mechanism of the decrease in catalytic activity of human cytochrome P450 2C9 polymorphic variants investigated by computational analysisEri Sano, Weihua Li, Hitomi Yuki, et al.Journal of Computational Chemistry|September 15, 2010
Ab initio investigation on the ion-associated species and process in Mg(NO3)2 solutionHao Zhang, Yun-Hong ZhangJournal of Computational Chemistry|September 15, 2010
First principles studies on the interaction of O2 with X@Al12 (X = Al-, P+, C, Si) clustersQi Liang Lu, Li Li Chen, Jian Guo Wan, et al.Journal of Computational Chemistry|September 15, 2010
Pharmacophore alignment search tool: Influence of canonical atom labeling on similarity searchingVolker Hähnke, Matthias Rupp, Mireille Krier, et al.Journal of Computational Chemistry|June 21, 2008
Formation pathways of DMSO from DMS-OH in the presence of O(2) and NO(x): A theoretical studyJuan M Ramírez-Anguita, Angels González-Lafont, José M LluchJournal of Computational Chemistry|March 27, 2010
A toolkit to assist ONIOM calculationsPeng Tao, H Bernhard SchlegelPageof 595