Showing results (121-130 of 7,346) with videos related to
Sort By:
Pageof 735
Physical Chemistry Chemical Physics : PCCP|August 15, 2013
Attenuated second-order Møller-Plesset perturbation theory: performance within the aug-cc-pVTZ basisMatthew Goldey, Anthony Dutoi, Martin Head-GordonThe Journal of Chemical Physics|December 3, 2005
An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basisWanZhen Liang, Yi Zhao, Martin Head-GordonThe Journal of Physical Chemistry Letters|January 13, 2026
Third-Order Perturbation Theory Made Regular: A Noniterative Correction to the Size-Consistent Second-Order Brillouin-Wigner Perturbation TheoryZhenling Wang, Yao Shen, Martin Head-GordonChemical Science|December 21, 2018
Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysisYuezhi Mao, Martin Head-Gordon, Yihan ShaoThe Journal of Chemical Physics|March 10, 2019
Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H2Diptarka Hait, Adam Rettig, Martin Head-GordonJournal of Chemical Theory and Computation|November 18, 2022
Generalization of ETS-NOCV and ALMO-COVP Energy Decomposition Analysis to Connect Any Two Electronic States and Comparative AssessmentHengyuan Shen, Zhenling Wang, Martin Head-GordonJournal of the American Chemical Society|August 12, 2010
Theoretical study of substituted PBPB dimers: structural analysis, tetraradical character, and excited statesFranziska Bell, David Casanova, Martin Head-GordonPhysical Review Letters|December 31, 2008
Locating multiple self-consistent field solutions: an approach inspired by metadynamicsAlex J W Thom, Martin Head-GordonThe Journal of Chemical Physics|October 27, 2016
Cost-effective description of strong correlation: Efficient implementations of the perfect quadruples and perfect hextuples modelsSusi Lehtola, John Parkhill, Martin Head-GordonThe Journal of Chemical Physics|February 15, 2023
Sparsity of the electron repulsion integral tensor using different localized virtual orbital representations in local second-order Møller-Plesset theoryZhenling Wang, Abdulrahman Aldossary, Martin Head-GordonPageof 735