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Journal of Computational Chemistry|July 28, 2011
Comparison between self-guided Langevin dynamics and molecular dynamics simulations for structure refinement of protein loop conformationsMark A Olson, Sidhartha Chaudhury, Michael S LeeJournal of Computational Chemistry|July 28, 2011
Impact of different potentials on the structures and energies of clustersZhinan Ma, Wensheng Cai, Xueguang ShaoJournal of Computational Chemistry|December 7, 2010
A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulationsSamuel Genheden, Ulf RydeJournal of Computational Chemistry|May 4, 2011
Electron localization and delocalization indices for solidsAlexey I Baranov, Miroslav KohoutJournal of Computational Chemistry|April 12, 2011
Role of stereoelectronic features of imine and enamine in (S)-proline catalyzed Mannich reaction of acetaldehyde: an in silico studyManjaly J Ajitha, Cherumuttathu H SureshJournal of Computational Chemistry|June 8, 2011
Indexing molecules with chemical graph identifiersElisabet Gregori-Puigjané, Rut Garriga-Sust, Jordi MestresJournal of Computational Chemistry|June 8, 2011
Gradients for configuration interaction energies with spin-orbit coupling in a semiempirical frameworkGiovanni Granucci, Maurizio PersicoJournal of Computational Chemistry|March 10, 2011
Non-Boltzmann sampling and Bennett's acceptance ratio method: how to profit from bending the rulesGerhard König, Stefan BoreschJournal of Computational Chemistry|March 10, 2011
Adsorption and dissociation of NH3 on clean and hydroxylated TiO2 rutile (110) surfaces: a computational studyJee-Gong Chang, Hsin-Tsung Chen, Shin-Pon Ju, et al.Journal of Computational Chemistry|March 10, 2011
Inter- and intramolecular dispersion interactionsMarcel Swart, Miquel Solà, F Matthias BickelhauptPageof 593