Showing results (201-210 of 442) with videos related to
Sort By:
Pageof 45
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.Physical Chemistry Chemical Physics : PCCP|November 22, 2017
Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysisJonathan Thirman, Elric Engelage, Stefan M Huber, et al.Journal of Materials Chemistry. A|March 9, 2021
Computational Modeling Predicts the Stability of Both Pd+ and Pd2+ Ion-Exchanged into H-CHAJeroen Van der Mynsbrugge, Martin Head-Gordon, Alexis T BellThe Journal of Chemical Physics|September 11, 2009
Dispersion-corrected Møller-Plesset second-order perturbation theoryAlexandre Tkatchenko, Robert A DiStasio, Martin Head-Gordon, et al.Journal of Chemical Theory and Computation|April 11, 2017
Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?Jonathon Witte, Narbe Mardirossian, Jeffrey B Neaton, et al.Proceedings of the National Academy of Sciences of the United States of America|December 9, 2024
Hydrogen ejection from hydrocarbons: Characterization and relevance in soot formation and interstellar chemistryJosie Hendrix, Diptarka Hait, Hope A Michelsen, et al.The Journal of Chemical Physics|July 17, 2015
Fast, accurate evaluation of exact exchange: The occ-RI-K algorithmSamuel Manzer, Paul R Horn, Narbe Mardirossian, et al.Pageof 45