Showing results (71-80 of 5,925) with videos related to
Sort By:
Pageof 593
Journal of Computational Chemistry|April 2, 2011
Multigrid solver for the reference interaction site model of molecular liquids theoryVolodymyr P Sergiievskyi, Wolfgang Hackbusch, Maxim V FedorovJournal of Computational Chemistry|March 23, 2011
Effect of native defects and Co doping on ferromagnetism in HfO2: first-principles calculationsChong Han, Shi-Shen Yan, Xue-Ling Lin, et al.Journal of Computational Chemistry|April 14, 2011
Calculation of binding free energies of inhibitors to plasmepsin IIDenise Steiner, Chris Oostenbrink, François Diederich, et al.Journal of Computational Chemistry|March 4, 2021
New insights in chemical reactivity from quantum chemical topologyJohanna Klein, Paul Fleurat-Lessard, Julien PilméJournal of Computational Chemistry|July 26, 2019
ESCAPE: A novel approach for a fast estimation of dynamic correlation energies: Application to large organic moleculesLisa Warczinski, Robert Franke, Volker StaemmlerJournal of Computational Chemistry|October 27, 2018
TANGO: A high through-put conformation generation and semiempirical method-based optimization tool for ligand moleculesVivek Gavane, Shruti Koulgi, Vinod Jani, et al.Journal of Computational Chemistry|October 27, 2018
Kinetics of the OH+HCl→H2 O+Cl reaction: Rate determining roles of stereodynamics and roaming and of quantum tunnelingNayara D Coutinho, Flavio O Sanches-Neto, Valter H Carvalho-Silva, et al.Journal of Computational Chemistry|April 22, 2024
Ab initio multireference calculation of electronic spectra of the osmium complexes, [Os(bpy) ] and [Os(phen) ]Saša Terek, Milan MilovanovićJournal of Computational Chemistry|October 26, 2013
New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculationsEvgeny Epifanovsky, Michael Wormit, Tomasz Kuś, et al.Journal of Computational Chemistry|August 19, 2014
CHARMM-GUI Membrane Builder toward realistic biological membrane simulationsEmilia L Wu, Xi Cheng, Sunhwan Jo, et al.Pageof 593