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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.Journal of the American Chemical Society|November 17, 2011
Mechanism for singlet fission in pentacene and tetracene: from single exciton to two tripletsPaul M Zimmerman, Franziska Bell, David Casanova, et al.The Journal of Chemical Physics|November 13, 2004
An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: applications to localized occupied orbitalsJoseph E Subotnik, Yihan Shao, Wanzhen Liang, et al.Journal of Chemical Theory and Computation|October 7, 2016
Assessing Ion-Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure CalculationsYuezhi Mao, Omar Demerdash, Martin Head-Gordon, et al.The Journal of Chemical Physics|March 25, 2006
Second-order correction to perfect pairing: an inexpensive electronic structure method for the treatment of strong electron-electron correlationsGregory J O Beran, Martin Head-Gordon, Steven R GwaltneyPageof 735