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The Journal of Chemical Physics|May 7, 2022
Intramolecular hydrogen bonding analysisTaylor Harville, Mark S GordonJournal of Chemical Theory and Computation|November 20, 2015
Fast and Flexible Coupled Cluster ImplementationAndrey Asadchev, Mark S GordonThe Journal of Physical Chemistry. A|May 8, 2010
ORMAS-SCF study of silicon (100) surface clustersLuke Roskop, Mark S GordonThe Journal of Physical Chemistry. A|January 16, 2019
Analytic Gradients for the Spin-Flip ORMAS-CI Method: Optimizing Minima, Saddle Points, and Conical IntersectionsJoani Mato, Mark S GordonThe Journal of Physical Chemistry. A|July 13, 2006
Solvent effects on the S(N)2 reaction: Application of the density functional theory-based effective fragment potential methodIvana Adamovic, Mark S GordonThe Journal of Chemical Physics|April 7, 2007
Polarization energy gradients in combined quantum mechanics, effective fragment potential, and polarizable continuum model calculationsHui Li, Mark S GordonThe Journal of Chemical Physics|December 21, 2006
Exploring the effect of anharmonicity of molecular vibrations on thermodynamic propertiesBosiljka Njegic, Mark S GordonThe Journal of Physical Chemistry. A|June 7, 2011
Photoisomerization of stilbene: a spin-flip density functional theory approachNoriyuki Minezawa, Mark S GordonThe Journal of Chemical Physics|August 3, 2011
Quasi-degenerate second-order perturbation theory for occupation restricted multiple active space self-consistent field reference functionsLuke Roskop, Mark S GordonJournal of Chemical Theory and Computation|November 26, 2015
New Multithreaded Hybrid CPU/GPU Approach to Hartree-FockAndrey Asadchev, Mark S GordonPageof 25