Showing results (3481-3490 of 5,977) with videos related to
Sort By:
Pageof 598
Journal of Computational Chemistry|April 28, 2017
A charge equilibration formalism for treating charge transfer effects in MD simulations: Application to water clustersSudipta Kumar Sinha, Mohit Mehta, Sandeep PatelJournal of Computational Chemistry|April 11, 2018
Is the choice of a standard zeroth-order hamiltonian in CASPT2 ansatz optimal in calculations of excitation energies in protonated and unprotonated schiff bases of retinal?Łukasz Wolański, Dawid Grabarek, Tadeusz AndruniówJournal of Computational Chemistry|April 11, 2018
Dipole moments of molecules with multi-reference character from optimally tuned range-separated density functional theoryMojtaba AlipourJournal of Computational Chemistry|July 12, 2017
OO bond homolysis in hydrogen peroxideLakshmanan Sandhiya, Hendrik ZipseJournal of Computational Chemistry|April 3, 2018
Quantum chemical exploration of formaldehyde clusters (H2 CO)n (n = 2-4)Koichi Ohno, Yoshitomo Kodaya, Hideo YamakadoJournal of Computational Chemistry|April 3, 2018
Effects of multidimensional tunneling in the kinetics of hydrogen abstraction reactions of O (3 P) with CH3 OCHOE F V de Carvalho, O Roberto-NetoJournal of Computational Chemistry|December 19, 2009
An ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solutionChinapong Kritayakornupong, Viwat Vchirawongkwin, Bernd M RodeJournal of Computational Chemistry|January 21, 2010
Density functional investigation and bonding analysis of pentacoordinated iron complexes with mixed cyano and carbonyl ligandsJohn T Tsalavoutis, Michael P SigalasJournal of Computational Chemistry|January 2, 2010
MVPACK: a package to calculate energy levels and magnetic properties of high nuclearity mixed valence clustersJ J Borrás-Almenar, S Cardona-Serra, J M Clemente-Juan, et al.Journal of Computational Chemistry|January 15, 2010
Phase stability and mechanical properties of rhenium borides by first-principles calculationsErjun Zhao, Jinping Wang, Jian Meng, et al.Pageof 598