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Physical 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-GordonThe Journal of Physical Chemistry. A|August 30, 2021
Effective Two-Body InteractionsCameron Mackie, Alexander Zech, Martin Head-GordonJournal of Chemical Theory and Computation|November 3, 2023
Earth Mover's Distance as a Metric to Evaluate the Extent of Charge Transfer in Excitations Using Discretized Real-Space DensitiesZhe Wang, Jiashu Liang, Martin Head-GordonJournal of Chemical Theory and Computation|May 28, 2016
Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory CalculationsSusi Lehtola, Martin Head-Gordon, Hannes JónssonPageof 735