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Journal 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 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.Physical Chemistry Chemical Physics : PCCP|August 6, 2025
An improved guess for the variational calculation of charge-transfer excitations in large systemsNicola Bogo, Zeyi Zhang, Martin Head-Gordon, et al.The Journal of Physical Chemistry Letters|June 7, 2023
A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular OrbitalsJustin J Talbot, Romit Chakraborty, Hengyuan Shen, et al.Journal of Computational Chemistry|March 10, 2026
Extensions to Extended Tight-Binding Methods for Transition-Metal Containing SystemsSiyavash Moradi, Rebecca Tomann, Martin Head-Gordon, et al.Journal of the American Chemical Society|June 1, 2006
Ab initio quantum chemistry calculations on the electronic structure of heavier alkyne congeners: diradical character and reactivityYousung Jung, Marcin Brynda, Philip P Power, et al.Pageof 735