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The Journal of Physical Chemistry. B|August 29, 2007
Theoretical study of solvent effects on the thermodynamics of iron(III) [tetrakis(pentafluorophenyl)]porphyrin chloride dissociationRustam Z Khaliullin, Martin Head-Gordon, Alexis T BellThe Journal of Chemical Physics|May 3, 2014
A finite difference Davidson procedure to sidestep full ab initio hessian calculation: application to characterization of stationary points and transition state searchesShaama Mallikarjun Sharada, Alexis T Bell, Martin Head-GordonThe Journal of Chemical Physics|January 17, 2020
Compressed intramolecular dispersion interactionsCameron J Mackie, Jérôme F Gonthier, Martin Head-GordonJournal of Chemical Theory and Computation|April 25, 2019
Non-Orthogonal Configuration Interaction with Single Substitutions for Core-Excited States: An Extension to Doublet RadicalsKatherine J Oosterbaan, Alec F White, Martin Head-GordonThe Journal of Chemical Physics|May 23, 2023
Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessmentsJiashu Liang, Xintian Feng, Xiao Liu, et al.Journal of Chemical Theory and Computation|June 20, 2020
Remarkable Accuracy of an O(N6) Perturbative Correction to Opposite-Spin CCSD: Are Triples Necessary for Chemical Accuracy in Coupled Cluster?David W SmallJournal of the American Chemical Society|July 18, 2009
Effects of ligand composition on the oxidative carbonylation of toluene to toluic acid catalyzed by Rh(III) complexesJoseph Zakzeski, Andrew Behn, Martin Head-Gordon, et al.Journal of Chemical Theory and Computation|August 26, 2025
Extending Orbital-Optimized Density Functional Theory to L-Edge XPS and Beyond: Spin-Orbit Coupling via Nonorthogonal Quasi-Degenerate Perturbation TheoryRichard Kang, Leonardo A Cunha, Diptarka Hait, et al.The Journal of Chemical Physics|March 24, 2025
Real-time propagation of adaptive sampling selected configuration interaction wave functionsAvijit Shee, Zhen Huang, Martin Head-Gordon, et al.Journal of Chemical Theory and Computation|November 18, 2015
Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure ApproachesJonathon Witte, Matthew Goldey, Jeffrey B Neaton, et al.Pageof 45