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Journal of Computational Chemistry|May 9, 2009
Ab initio and DFT studies of the thermal rearrangement of trimethylsilyl(methyl)silylene: remarkable rearrangements of silicon intermediatesBong Hyun Boo, Suk Im, Sungyul LeeJournal of Computational Chemistry|May 23, 2009
Artificial reaction coordinate "tunneling" in free-energy calculations: the catalytic reaction of RNase HEdina Rosta, H Lee Woodcock, Bernard R Brooks, et al.Journal of Computational Chemistry|May 23, 2009
On-the-path random walk sampling for efficient optimization of minimum free-energy pathMengen Chen, Wei YangJournal of Computational Chemistry|May 23, 2009
Protein-protein docking dealing with the unknownIrina S Moreira, Pedro A Fernandes, Maria J RamosJournal of Computational Chemistry|May 23, 2009
Model of twelve properties of a set of organic solvents with graph-theoretical and/or experimental parametersLionello PoglianiJournal of Computational Chemistry|June 6, 2009
Trends of the bonding effect on the performance of DFT methods in electric properties calculations: a pattern recognition and metric space approach on some XY2 (X = O, S and Y = H, O, F, S, Cl) moleculesChristos Christodouleas, Demetrios Xenides, Theodore E SimosJournal of Computational Chemistry|June 6, 2009
Theoretical study and rate constants calculation for the reactions of SiH3 radical with SiH3CH3 and SiH2(CH3)2Hui Zhang, Gui-Ling Zhang, Jing-Yao Liu, et al.Journal of Computational Chemistry|June 6, 2009
MOLCAS 7: the next generationFrancesco Aquilante, Luca De Vico, Nicolas Ferré, et al.Journal of Computational Chemistry|June 6, 2009
Relativistic correlating basis sets for 57La and 89AcMasahiro Sekiya, Takeshi Noro, Toshikatsu Koga, et al.Journal of Computational Chemistry|June 6, 2009
AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreadingOleg Trott, Arthur J OlsonPageof 595