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Journal of Computational Chemistry|April 10, 2002
Density functional theory for efficient ab initio molecular dynamics simulations in solutionJean-Luc Fattebert, François GygiJournal of Computational Chemistry|April 10, 2002
Computation of pressure components due to Class II force fieldsJohn E CarpenterJournal of Computational Chemistry|March 23, 2002
A fast annealing evolutionary algorithm for global optimizationWensheng Cai, Xueguang ShaoJournal of Computational Chemistry|March 23, 2002
Studies on 4,7-di-substitution effects of one ligand in [Ru(phen)3]2+ with DFT methodKangcheng Zheng, Juping Wang, Yong Shen, et al.Journal of Computational Chemistry|March 23, 2002
Calibration of force-field dependency in free energy landscapes of peptide conformations by quantum chemical calculationsSatoshi Ono, Masataka Kuroda, Junichi Higo, et al.Journal of Computational Chemistry|March 23, 2002
Rapidly converging lattice sums for nonelectrostatic interactionsGwon Hee Ko, William H FinkJournal of Computational Chemistry|March 23, 2002
Improved semiempirical heats of formation through the use of bond and group equivalentsMatthew P Repasky, Jayaraman Chandrasekhar, William L JorgensenJournal of Computational Chemistry|September 27, 2014
Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: insights from TD-DFT and many-body perturbation theory (part II)Alexander Hoffmann, Martin Rohrmüller, Anton Jesser, et al.Journal of Computational Chemistry|September 30, 2014
Controlling the oxidative addition of aryl halides to Au(I)Israel Fernández, Lando P Wolters, F Matthias BickelhauptJournal of Computational Chemistry|September 30, 2014
GneimoSim: a modular internal coordinates molecular dynamics simulation packageAdrien B Larsen, Jeffrey R Wagner, Saugat Kandel, et al.Pageof 594