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The Journal of Chemical Physics|March 5, 2009
Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond modelDavid W Small, Martin Head-GordonThe Journal of Chemical Physics|January 21, 2012
An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles levelR Julian Azar, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|April 25, 2006
Computational studies of molecular hydrogen binding affinities: the role of dispersion forces, electrostatics, and orbital interactionsRohini C Lochan, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|October 22, 2005
Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolationJohn M Herbert, Martin Head-GordonThe Journal of Physical Chemistry Letters|August 12, 2015
Computational Quantum Chemistry for Multiple-Site Heisenberg Spin Couplings Made Simple: Still Only One Spin-Flip RequiredNicholas J Mayhall, Martin Head-GordonThe Journal of Chemical Physics|March 3, 2016
Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculationsPaul R Horn, Martin Head-GordonThe Journal of Physical Chemistry. A|May 6, 2021
Assessment of Performance of Density Functionals for Predicting Potential Energy Curves in Hydrogen Storage ApplicationsSrimukh Prasad Veccham, Martin Head-GordonProceedings of the National Academy of Sciences of the United States of America|September 16, 2006
First-principles, quantum-mechanical simulations of electron solvation by a water clusterJohn M Herbert, Martin Head-GordonThe Journal of Physical Chemistry. A|July 13, 2006
Calculation of electron detachment energies for water cluster anions: an appraisal of electronic structure methods, with application to (H2O)20- AND (H2O)24-John M Herbert, Martin Head-GordonJournal of Chemical Theory and Computation|August 1, 2018
Efficient Implementation of NOCI-MP2 Using the Resolution of the Identity Approximation with Application to Charged Dimers and Long C-C Bonds in Ethane DerivativesShane R Yost, Martin Head-GordonPageof 44