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Journal of Chemical Theory and Computation|July 6, 2026
Charge Transfer Interaction between <i>Ab Initio</i> and Effective Fragment Potential MoleculesMegan R Schlinsog, Mark S GordonJournal of Chemical Theory and Computation|October 26, 2021
Electronic Structure Theory Calculations Using Modern Architectures: KNL vs HaswellTaylor Harville, Mark S GordonThe Journal of Physical Chemistry. A|August 25, 2006
Methanol-water mixtures: a microsolvation study using the effective fragment potential methodIvana Adamovic, Mark S GordonThe Journal of Chemical Physics|December 3, 2008
Reaction mechanism of the direct gas phase synthesis of H(2)O(2) catalyzed by Au(3)Bosiljka Njegic, Mark S GordonThe Journal of Chemical Physics|December 3, 2008
Predicting accurate vibrational frequencies for highly anharmonic systemsBosiljka Njegic, Mark S GordonJournal of Chemical Theory and Computation|October 25, 2023
Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP DirectivesDipayan Datta, Mark S GordonPhysical Chemistry Chemical Physics : PCCP|January 11, 2018
A general spin-complete spin-flip configuration interaction methodJoani Mato, Mark S GordonThe Journal of Physical Chemistry. A|November 13, 2009
Optimizing conical intersections by spin-flip density functional theory: application to ethyleneNoriyuki Minezawa, Mark S GordonJournal of Chemical Theory and Computation|July 28, 2016
Analytic Gradients for the Effective Fragment Molecular Orbital MethodColleen Bertoni, Mark S GordonPhysical Chemistry Chemical Physics : PCCP|December 24, 2019
Analytic non-adiabatic couplings for the spin-flip ORMAS methodJoani Mato, Mark S GordonPageof 25