Showing results (3311-3320 of 5,977) with videos related to
Sort By:
Pageof 598
Journal of Computational Chemistry|December 16, 2014
STOCK: structure mapper and online coarse-graining kit for molecular simulationsStaš Bevc, Christoph Junghans, Matej PraprotnikJournal of Computational Chemistry|January 13, 2015
Single-ended transition state finding with the growing string methodPaul M ZimmermanJournal of Computational Chemistry|September 25, 2015
A coupled-cluster study on the noble gas binding ability of metal cyanides versus metal halides (metal = Cu, Ag, Au)Sudip Pan, Ashutosh Gupta, Ranajit Saha, et al.Journal of Computational Chemistry|September 25, 2015
Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating chargesIvan Carnimeo, Chiara Cappelli, Vincenzo BaroneJournal of Computational Chemistry|September 25, 2015
Efficient "on-the-fly" calculation of Raman spectra from ab-initio molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk waterPouya Partovi-Azar, Thomas D KühneJournal of Computational Chemistry|August 8, 2015
A polarizable empirical force field for molecular dynamics simulation of liquid hydrocarbonsOliwia M Szklarczyk, Stephan J Bachmann, Wilfred F van GunsterenJournal of Computational Chemistry|August 8, 2015
GeauxDock: A novel approach for mixed-resolution ligand docking using a descriptor-based force fieldYun Ding, Ye Fang, Wei P Feinstein, et al.Journal of Computational Chemistry|August 4, 2015
Probing the range of applicability of structure- and energy-adjusted QM/MM link bondsManuel Hitzenberger, Thomas S HoferJournal of Computational Chemistry|September 30, 2015
Isomerization and fragmentation pathways of 1,2-azaborineKlara Edel, Reinhold F Fink, Holger F BettingerJournal of Computational Chemistry|December 31, 2015
Hybridizing rapidly exploring random trees and basin hopping yields an improved exploration of energy landscapesChristine-Andrea Roth, Tom Dreyfus, Charles H Robert, et al.Pageof 598