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Journal of the American Chemical Society|March 25, 2004
Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexesAndreas Dreuw, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|January 17, 2014
ωB97X-V: a 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategyNarbe Mardirossian, Martin Head-GordonThe Journal of Physical Chemistry Letters|August 21, 2015
Attenuating Away the Errors in Inter- and Intramolecular Interactions from Second-Order Møller-Plesset Calculations in the Small Aug-cc-pVDZ Basis SetMatthew Goldey, Martin Head-GordonThe Journal of Chemical Physics|February 23, 2015
Mapping the genome of meta-generalized gradient approximation density functionals: the search for B97M-VNarbe Mardirossian, Martin Head-GordonJournal of Chemical Theory and Computation|February 18, 2026
Is it Possible to Reconcile the Amount of Charge Transfer Defined in Real Space by the Charge Displacement Function and in Hilbert Space by Absolutely Localized Molecular Orbitals?Hengyuan Shen, Martin Head-GordonThe Journal of Chemical Physics|November 5, 2013
The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interactionEleonora Luppi, Martin Head-GordonThe Journal of Chemical Physics|September 3, 2015
An energy decomposition analysis for second-order Møller-Plesset perturbation theory based on absolutely localized molecular orbitalsJonathan Thirman, Martin Head-GordonJournal of Chemical Theory and Computation|November 22, 2015
Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction EnergiesNarbe Mardirossian, Martin Head-GordonThe Journal of Physical Chemistry Letters|August 14, 2015
Electrostatic Domination of the Effect of Electron Correlation in Intermolecular InteractionsJonathan Thirman, Martin Head-GordonThe Journal of Chemical Physics|July 2, 2018
Survival of the most transferable at the top of Jacob's ladder: Defining and testing the ωB97M(2) double hybrid density functionalNarbe Mardirossian, Martin Head-GordonPageof 44