Showing results (1-10 of 4,102) with videos related to
Sort By:
Pageof 411
Journal of Chemical Theory and Computation|November 19, 2015
The R(-7) Dispersion Interaction in the General Effective Fragment Potential MethodPeng Xu, Federico Zahariev, Mark S GordonThe Journal of Chemical Physics|May 17, 2014
Nonlinear response time-dependent density functional theory combined with the effective fragment potential methodFederico Zahariev, Mark S GordonThe Journal of Chemical Physics|March 20, 2012
Benchmarking the performance of time-dependent density functional methodsSarom S Leang, Federico Zahariev, Mark S GordonThe Journal of Physical Chemistry. A|March 21, 2015
Combined fragment molecular orbital cluster in molecule approach to massively parallel electron correlation calculations for large systemsAlexander D Findlater, Federico Zahariev, Mark S GordonThe Journal of Chemical Physics|December 3, 2008
Solvent effects on optical properties of molecules: a combined time-dependent density functional theory/effective fragment potential approachSoohaeng Yoo, Federico Zahariev, Sarom Sok, et al.The Journal of Physical Chemistry. A|July 29, 2011
Solvent-induced shift of the lowest singlet π → π* charge-transfer excited state of p-nitroaniline in water: an application of the TDDFT/EFP1 methodSarom Sok, Soohaeng Y Willow, Federico Zahariev, et al.The Journal of Chemical Physics|February 10, 2011
Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: application to excited-state molecular dynamics simulationsNoriyuki Minezawa, Nuwan De Silva, Federico Zahariev, et al.The Journal of Physical Chemistry. A|September 3, 2014
Dynamics simulations with spin-flip time-dependent density functional theory: photoisomerization and photocyclization mechanisms of cis-stilbene in ππ* statesYu Harabuchi, Kristopher Keipert, Federico Zahariev, et al.Journal of Chemical Theory and Computation|November 20, 2015
Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital MethodKurt R Brorsen, Federico Zahariev, Hiroya Nakata, et al.Journal of Chemical Information and Modeling|February 8, 2017
ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio DataFederico Zahariev, Nuwan De Silva, Mark S Gordon, et al.Pageof 411