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The Journal of Chemical Physics|September 8, 2022
Non-iterative method for constructing valence antibonding molecular orbitals and a molecule-adapted minimum basisAbdulrahman Aldossary, Martin Head-GordonJournal of Chemical Theory and Computation|September 5, 2018
Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single ExcitationsQinghui Ge, Martin Head-GordonThe Journal of Chemical Physics|July 23, 2004
An exact reformulation of the diagonalization step in electronic structure calculations as a set of second order nonlinear equationsWanZhen Liang, Martin Head-GordonThe Journal of Chemical Physics|June 10, 2016
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlationNarbe Mardirossian, Martin Head-GordonJournal of Chemical Theory and Computation|August 19, 2016
How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?Narbe Mardirossian, Martin Head-GordonJournal of Chemical Theory and Computation|August 21, 2020
Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with the Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas Phase and Solvents Ranging from Hexanes to AcetonitrileJames Shee, Martin Head-GordonJournal of Chemical Theory and Computation|December 1, 2025
Gold-Standard Chemical Database 137 (GSCDB137): A Diverse Set of Accurate Energy Differences for Assessing and Developing Density FunctionalsJiashu Liang, Martin Head-GordonThe Journal of Chemical Physics|July 19, 2013
Orbital optimized double-hybrid density functionalsRoberto Peverati, Martin Head-GordonThe Journal of Chemical Physics|May 10, 2018
Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OSDiptarka Hait, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|June 16, 2006
A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimerYousung Jung, Martin Head-GordonPageof 45