Showing results (161-170 of 7,346) with videos related to
Sort By:
Pageof 735
The Journal of Chemical Physics|February 20, 2021
Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systemsDiptarka Hait, Yu Hsuan Liang, Martin Head-GordonThe Journal of Chemical Physics|May 9, 2025
The conundrum of diffuse basis sets: A blessing for accuracy yet a curse for sparsityHenryk Laqua, Linus Bjarne Dittmer, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|August 6, 2016
Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitalsPaul R Horn, Yuezhi Mao, Martin Head-GordonThe Journal of Chemical Physics|September 1, 2006
A near linear-scaling smooth local coupled cluster algorithm for electronic structureJoseph E Subotnik, Alex Sodt, Martin Head-GordonThe Journal of Chemical Physics|November 30, 2006
Linear scaling density fittingAlex Sodt, Joseph E Subotnik, Martin Head-GordonThe Journal of Chemical Physics|July 2, 2009
Transition state-finding strategies for use with the growing string methodAnthony Goodrow, Alexis T Bell, Martin Head-GordonThe Journal of Physical Chemistry. A|September 10, 2009
Performance of quasi-degenerate scaled opposite spin perturbation corrections to single excitation configuration interaction for excited state structures and excitation energies with application to the Stokes shift of 9-methyl-9,10-dihydro-9-silaphenanthreneYoung Min Rhee, David Casanova, Martin Head-GordonJournal of Chemical Theory and Computation|November 18, 2015
Attenuated MP2 with a Long-Range Dispersion Correction for Treating Nonbonded InteractionsMatthew B Goldey, Bastien Belzunces, Martin Head-GordonJournal of Chemical Theory and Computation|November 27, 2015
Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration InteractionYoung Min Rhee, David Casanova, Martin Head-GordonJournal of Chemical Theory and Computation|December 8, 2015
A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller-Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational EnergiesRobert A DiStasio, Yousung Jung, Martin Head-GordonPageof 735