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Journal of Chemical Theory and Computation|February 19, 2015
Efficient implementation of the pair atomic resolution of the identity approximation for exact exchange for hybrid and range- separated density functionalsSamuel F Manzer, Evgeny Epifanovsky, Martin Head-GordonThe Journal of Physical Chemistry. A|July 13, 2006
Scaled opposite spin second order Møller-Plesset theory with improved physical description of long-range dispersion interactionsRohini C Lochan, Yousung Jung, Martin Head-GordonThe Journal of Chemical Physics|March 24, 2016
Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energiesPaul R Horn, Yuezhi Mao, Martin Head-GordonThe Journal of Physical Chemistry Letters|July 2, 2019
Third-Order Møller-Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular InteractionsLuke W Bertels, Joonho Lee, Martin Head-GordonJournal of the American Chemical Society|October 10, 2002
Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobinAndreas Dreuw, Barry D Dunietz, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|September 30, 2011
Benchmark results for empirical post-GGA functionals: difficult exchange problems and independent testsNarbe Mardirossian, John A Parkhill, Martin Head-GordonJournal of Chemical Theory and Computation|January 6, 2021
Polishing the Gold Standard: The Role of Orbital Choice in CCSD(T) Vibrational Frequency PredictionLuke W Bertels, Joonho Lee, Martin Head-GordonThe Journal of Chemical Physics|May 2, 2008
Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interactionDavid Casanova, Young Min Rhee, Martin Head-GordonThe Journal of Chemical Physics|December 12, 2019
Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole statesJoonho Lee, David W Small, Martin Head-GordonJournal of the American Chemical Society|November 22, 2014
Hydrogen physisorption on metal-organic framework linkers and metalated linkers: a computational study of the factors that control binding strengthEhud Tsivion, Jeffrey R Long, Martin Head-GordonPageof 44