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The Journal of Physical Chemistry Letters|July 2, 2019
Third-Order Møller-Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular InteractionsLuke W Bertels, Joonho Lee, Martin Head-GordonJournal of the American Chemical Society|October 10, 2002
Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobinAndreas Dreuw, Barry D Dunietz, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|September 30, 2011
Benchmark results for empirical post-GGA functionals: difficult exchange problems and independent testsNarbe Mardirossian, John A Parkhill, Martin Head-GordonJournal of Chemical Theory and Computation|January 6, 2021
Polishing the Gold Standard: The Role of Orbital Choice in CCSD(T) Vibrational Frequency PredictionLuke W Bertels, Joonho Lee, Martin Head-GordonThe Journal of Chemical Physics|May 2, 2008
Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interactionDavid Casanova, Young Min Rhee, Martin Head-GordonJournal of the American Chemical Society|November 22, 2014
Hydrogen physisorption on metal-organic framework linkers and metalated linkers: a computational study of the factors that control binding strengthEhud Tsivion, Jeffrey R Long, Martin Head-GordonThe Journal of Chemical Physics|May 23, 2016
Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theoryJonathon Witte, Jeffrey B Neaton, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|February 9, 2017
Energy decomposition analysis in an adiabatic pictureYuezhi Mao, Paul R Horn, Martin Head-GordonThe Journal of Chemical Physics|April 26, 2011
The formulation and performance of a perturbative correction to the perfect quadruples modelJohn A Parkhill, Julian Azar, Martin Head-GordonChimia|May 4, 2018
Understanding Non-Covalent Interactions: Correlated Energy Decomposition Analysis and Applications to Halogen BondingJerome F Gonthier, Jonathan Thirman, Martin Head-GordonPageof 45