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The Journal of Chemical Physics|March 3, 2005
A localized basis that allows fast and accurate second-order Moller-Plesset calculationsJoseph E Subotnik, Martin Head-GordonThe Journal of Chemical Physics|January 7, 2005
Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectoriesJohn M Herbert, Martin Head-GordonThe Journal of Chemical Physics|September 24, 2015
Polarization contributions to intermolecular interactions revisited with fragment electric-field response functionsPaul R Horn, Martin Head-GordonThe 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-GordonPageof 735