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Journal of Computational Chemistry|June 24, 2003
Statistical thermodynamics of internal rotation in a hindering potential of mean force obtained from computer simulationsVladimir Hnizdo, Adam Fedorowicz, Harshinder Singh, et al.Journal of Computational Chemistry|June 24, 2003
A QM-MM interface between CHARMM and TURBOMOLE: implementation and application to systems in bulk phase and biologically active systemsMarkus J Loferer, Hannes H Loeffler, Klaus R LiedlJournal of Computational Chemistry|January 28, 2003
A computationally inexpensive modification of the point dipole electrostatic polarization model for molecular simulationsGeorge A Kaminski, Richard A Friesner, Ruhong ZhouJournal of Computational Chemistry|January 28, 2003
Nonspecific interaction forces at water-membrane interface by forced molecular dynamics simulationsAlicia C Lorenzo, Pedro G Pascutti, Paulo M BischJournal of Computational Chemistry|January 28, 2003
Coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanicsJaroslav Koca, Chang-Guo Zhan, Robert C Rittenhouse, et al.Journal of Computational Chemistry|April 25, 2017
The role of the long-range exchange corrections in the description of electron delocalization in aromatic speciesDariusz W Szczepanik, Miquel Solà, Marcin Andrzejak, et al.Journal of Computational Chemistry|April 25, 2017
An open-source framework for analyzing N-electron dynamics. I. Multideterminantal wave functionsVincent Pohl, Gunter Hermann, Jean Christophe TremblayJournal of Computational Chemistry|April 25, 2017
Theoretical evidence for bond stretch isomerism in Grubbs olefin metathesisPremaja R Remya, Cherumuttathu H SureshJournal of Computational Chemistry|April 25, 2017
Exploring possible reaction pathways for the o-atom transfer reactions to unsaturated substrates catalyzed by a [Ni-NO2 ] ↔ [Ni-NO] redox couple using DFT methodsAthanassios C TsipisPageof 593