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The Journal of Physical Chemistry Letters|August 21, 2015
Attenuating Away the Errors in Inter- and Intramolecular Interactions from Second-Order Møller-Plesset Calculations in the Small Aug-cc-pVDZ Basis SetMatthew Goldey, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|July 21, 2018
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometryDiptarka Hait, Martin Head-GordonThe Journal of Chemical Physics|February 23, 2015
Mapping the genome of meta-generalized gradient approximation density functionals: the search for B97M-VNarbe Mardirossian, Martin Head-GordonThe Journal of Physical Chemistry Letters|May 7, 2021
Orbital Optimized Density Functional Theory for Electronic Excited StatesDiptarka Hait, Martin Head-GordonJournal of Chemical Theory and Computation|February 18, 2026
Is it Possible to Reconcile the Amount of Charge Transfer Defined in Real Space by the Charge Displacement Function and in Hilbert Space by Absolutely Localized Molecular Orbitals?Hengyuan Shen, Martin Head-GordonThe Journal of Chemical Physics|November 5, 2013
The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interactionEleonora Luppi, Martin Head-GordonJournal of Chemical Theory and Computation|March 22, 2018
How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark ValuesDiptarka Hait, Martin Head-GordonThe Journal of Chemical Physics|September 3, 2015
An energy decomposition analysis for second-order Møller-Plesset perturbation theory based on absolutely localized molecular orbitalsJonathan Thirman, Martin Head-GordonJournal of Chemical Theory and Computation|November 22, 2015
Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction EnergiesNarbe Mardirossian, Martin Head-GordonThe Journal of Physical Chemistry Letters|August 14, 2015
Electrostatic Domination of the Effect of Electron Correlation in Intermolecular InteractionsJonathan Thirman, Martin Head-GordonPageof 45