Showing results (281-290 of 5,927) with videos related to
Sort By:
Pageof 593
Journal of Computational Chemistry|March 18, 2025
Optimizing Computational Parameters for Nuclear Electronic Orbital Density Functional Theory: A Benchmark Study on Proton AffinitiesRaza Ullah Khan, Ralf Tonner-ZechJournal of Computational Chemistry|October 8, 2003
Theoretical approach to the mechanism of reactions between halogen atoms and unsaturated hydrocarbons: the Cl + propene reactionPedro Braña, José A SordoJournal of Computational Chemistry|October 8, 2003
An environmental pseudopotential approach to molecular interactions: Implementation in MOLPROE Valderrama, R J WheatleyJournal of Computational Chemistry|May 8, 2013
PathOpt--a global transition state search approach: outline of algorithmChristoph Grebner, Lukas P Pason, Bernd EngelsJournal of Computational Chemistry|February 20, 2013
Parameterization of a reactive force field using a Monte Carlo algorithmE Iype, M Hütter, A P J Jansen, et al.Journal of Computational Chemistry|February 20, 2013
Grand challenges in quantum-classical modeling of molecule-surface interactionsClaudia R Herbers, Chunli Li, Nico F A van der VegtJournal of Computational Chemistry|February 20, 2013
A partition function-based weighting scheme in force field parameter development using ab initio calculation results in global configurational spaceYao Wu, Xiaodong Dai, Niu Huang, et al.Journal of Computational Chemistry|May 25, 2013
Application of replica exchange umbrella sampling to protein structure refinement of nontemplate modelsMark A Olson, Michael S LeeJournal of Computational Chemistry|May 25, 2013
Internal-to-Cartesian back transformation of molecular geometry steps using high-order geometric derivativesVladimir V Rybkin, Ulf Ekström, Trygve HelgakerJournal of Computational Chemistry|May 25, 2013
Differential geometric analysis of alterations in MH α-helicesBirgit Hischenhuber, Hans Havlicek, Jelena Todoric, et al.Pageof 593