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The Journal of Chemical Physics|May 17, 2014
Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: local, global hybrid, and range-separated hybrid functionals with and without dispersion correctionsNarbe Mardirossian, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|October 24, 2009
Restricted active space spin-flip configuration interaction approach: theory, implementation and examplesDavid Casanova, Martin Head-GordonJournal of Chemical Theory and Computation|November 5, 2025
Locating Ab Initio Transition States via Geodesic Construction on Machine-Learned Potential Energy SurfacesDiptarka Hait, Jan D Estrada Pabón, Martin Stöhr, et al.Journal of Chemical Theory and Computation|March 19, 2026
Complete Active Space Self-Consistent Field with GPU-Accelerated Density FittingRuiyan Wang, Yuanheng Wang, Lixin Lu, et al.Journal of the American Chemical Society|February 19, 2021
Electron-Nuclear Dynamics Accompanying Proton-Coupled Electron TransferYusuke Yoneda, S Jimena Mora, James Shee, et al.The Journal of Chemical Physics|March 25, 2014
Non-orthogonal configuration interaction for the calculation of multielectron excited statesEric J Sundstrom, Martin Head-GordonThe Journal of Physical Chemistry Letters|April 18, 2017
Quantifying the Role of Orbital Contraction in Chemical BondingDaniel S Levine, Martin Head-GordonAnnual Review of Chemical and Biomolecular Engineering|March 22, 2012
Quantum mechanical modeling of catalytic processesAlexis T Bell, Martin Head-GordonThe Journal of Physical Chemistry. A|September 3, 2010
Modeling the charge transfer between alkali metals and polycyclic aromatic hydrocarbons using electronic structure methodsThomas A Baker, Martin Head-GordonThe Journal of Chemical Physics|August 8, 2016
Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interactionShane R Yost, Martin Head-GordonPageof 44