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The Journal of Chemical Physics|August 22, 2008
The spin-flip extended single excitation configuration interaction methodDavid Casanova, Martin Head-GordonThe Journal of Physical Chemistry. A|December 23, 2016
Efficient Implementation of Energy Decomposition Analysis for Second-Order Møller-Plesset Perturbation Theory and Application to Anion-π InteractionsJonathan Thirman, Martin Head-GordonJournal of Chemical Theory and Computation|November 25, 2015
Fast Sparse Cholesky Decomposition and Inversion using Nested Dissection Matrix ReorderingKai Brandhorst, Martin Head-GordonThe Journal of Physical Chemistry Letters|June 27, 2019
Probing Blue-Shifting Hydrogen Bonds with Adiabatic Energy Decomposition AnalysisYuezhi Mao, Martin Head-GordonThe 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-GordonThe 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-GordonPageof 45