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The Journal of Physical Chemistry. B|February 26, 2014
Separate electronic attenuation allowing a spin-component-scaled second-order Møller-Plesset theory to be effective for both thermochemistry and noncovalent interactionsMatthew Goldey, Martin Head-GordonJournal 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-GordonJournal of Chemical Theory and Computation|February 5, 2020
Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional TheoryDiptarka Hait, 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-GordonPhysical Chemistry Chemical Physics : PCCP|July 21, 2018
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometryDiptarka Hait, 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-GordonThe Journal of Physical Chemistry Letters|May 7, 2021
Orbital Optimized Density Functional Theory for Electronic Excited StatesDiptarka Hait, 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-GordonPageof 735