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Journal of Computational Chemistry|August 27, 2010
Time-dependent quantum study of H(2S) + FO(2Pi) --> OH(2Pi) + F(2P) reaction on the 1(3)A' and 1(3)A'' statesFahrettin Gogtas, Rukiye Tutuk, Mustafa KurbanJournal of Computational Chemistry|August 27, 2010
Chemical reactivity predictions: use of data mining techniques for analyzing regioselective azidolysis of epoxidesAlice Borghini, Paolo Crotti, Daniele Pietra, et al.Journal of Computational Chemistry|August 25, 2010
Quality of random number generators significantly affects results of Monte Carlo simulations for organic and biological systemsTimothy H Click, Aibing Liu, George A KaminskiJournal of Computational Chemistry|August 24, 2010
Effect of ligand binding on the intraminimum dynamics of proteinsBurak Alakent, Sena Baskan, Pemra DorukerJournal of Computational Chemistry|August 24, 2010
Density functional theory investigation of Cu(I)- and Cu(II)-curcumin complexesMatthew A Addicoat, Gregory F Metha, Tak W KeeJournal of Computational Chemistry|July 8, 2010
Homology modeling and molecular dynamics simulation studies of human type 1 3β-hydroxysteroid dehydrogenase: Toward the understanding of cofactor specificityYongbing Zhao, Jingfa XiaoJournal of Computational Chemistry|July 21, 2010
QM/MM method for metal-organic interfacesMaria L Sushko, Peter V Sushko, Igor V Abarenkov, et al.Journal of Computational Chemistry|July 21, 2010
Correlation between thermal conductivity and bond length alternation in carbon nanotubes: a combined reverse nonequilibrium molecular dynamics--crystal orbital analysisMohammad Alaghemandi, Joachim Schulte, Frédéric Leroy, et al.Journal of Computational Chemistry|July 21, 2010
Shape and size effects in π-π interactions: face-to-face dimersChaoyang ZhangJournal of Computational Chemistry|July 21, 2010
Domain decomposition-based structural condensation of large protein structures for understanding their conformational dynamicsJae In Kim, Sungsoo Na, Kilho EomPageof 595