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Physical 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-GordonPhysical Chemistry Chemical Physics : PCCP|April 6, 2011
Characterization of electronically excited states in anionic acetonitrile clustersJulian Azar, Westin Kurlancheek, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|September 26, 2019
Beyond the Coulson-Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociationsDiptarka Hait, Adam Rettig, Martin Head-GordonChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|September 21, 2019
Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand ComplexesTim Stauch, Romit Chakraborty, Martin Head-GordonThe Journal of Chemical Physics|February 17, 2018
Energy decomposition analysis for exciplexes using absolutely localized molecular orbitalsQinghui Ge, Yuezhi Mao, Martin Head-GordonJournal of Computational Chemistry|April 21, 2007
Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsityYousung Jung, Yihan Shao, Martin Head-GordonDalton Transactions (Cambridge, England : 2003)|August 14, 2008
Effects of ligands and spin-polarization on the preferred conformation of distannynesWestin Kurlancheek, Yousung Jung, Martin Head-GordonJournal of Chemical Theory and Computation|January 11, 2020
Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular PropertiesMatthias Loipersberger, Yuezhi Mao, Martin Head-GordonPageof 45