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The Journal of Chemical Physics|June 10, 2016
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlationNarbe Mardirossian, Martin Head-GordonJournal of Chemical Theory and Computation|August 19, 2016
How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?Narbe Mardirossian, Martin Head-GordonJournal of Chemical Theory and Computation|August 21, 2020
Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with the Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas Phase and Solvents Ranging from Hexanes to AcetonitrileJames Shee, Martin Head-GordonJournal of Chemical Theory and Computation|December 1, 2025
Gold-Standard Chemical Database 137 (GSCDB137): A Diverse Set of Accurate Energy Differences for Assessing and Developing Density FunctionalsJiashu Liang, Martin Head-GordonThe Journal of Chemical Physics|July 19, 2013
Orbital optimized double-hybrid density functionalsRoberto Peverati, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|June 16, 2006
A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimerYousung Jung, Martin Head-GordonThe Journal of Chemical Physics|August 22, 2008
The spin-flip extended single excitation configuration interaction methodDavid Casanova, Martin Head-GordonThe Journal of Physical Chemistry. A|December 23, 2016
Efficient Implementation of Energy Decomposition Analysis for Second-Order Møller-Plesset Perturbation Theory and Application to Anion-π InteractionsJonathan Thirman, Martin Head-GordonJournal of Chemical Theory and Computation|November 25, 2015
Fast Sparse Cholesky Decomposition and Inversion using Nested Dissection Matrix ReorderingKai Brandhorst, Martin Head-GordonThe Journal of Physical Chemistry Letters|June 27, 2019
Probing Blue-Shifting Hydrogen Bonds with Adiabatic Energy Decomposition AnalysisYuezhi Mao, Martin Head-GordonPageof 44