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The Journal of Physical Chemistry. A|February 12, 2008
A study of the effect of attenuation curvature on molecular correlation energies by introducing an explicit cutoff radius into two-electron integralsAnthony D Dutoi, Martin Head-GordonThe Journal of Chemical Physics|September 25, 2012
A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breakingDavid W Small, Martin Head-GordonThe Journal of Chemical Physics|October 5, 2010
A truncation hierarchy of coupled cluster models of strongly correlated systems based on perfect-pairing references: the singles+doubles modelsJohn A Parkhill, Martin Head-GordonThe Journal of Chemical Physics|June 1, 2015
Similarity-transformed perturbation theory on top of truncated local coupled cluster solutions: Theory and applications to intermolecular interactionsRichard Julian Azar, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|November 8, 2008
Long-range corrected hybrid density functionals with damped atom-atom dispersion correctionsJeng-Da Chai, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|August 19, 2011
Post-modern valence bond theory for strongly correlated electron spinsDavid W Small, Martin Head-GordonThe Journal of Chemical Physics|August 3, 2014
Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlationNicholas J Mayhall, Martin Head-GordonThe Journal of Chemical Physics|October 10, 2014
Computational quantum chemistry for single Heisenberg spin couplings made simple: just one spin flip requiredNicholas J Mayhall, Martin Head-GordonNature Communications|September 30, 2020
Clarifying the quantum mechanical origin of the covalent chemical bondDaniel S Levine, Martin Head-GordonThe Journal of Chemical Physics|October 15, 2018
Independent amplitude approximations in coupled cluster valence bond theory: Incorporation of 3-electron-pair correlation and application to spin frustration in the low-lying excited states of a ferredoxin-type tetrametallic iron-sulfur clusterDavid W Small, Martin Head-GordonPageof 44