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The Journal of Chemical Physics|January 17, 2015
Restricted Hartree Fock using complex-valued orbitals: a long-known but neglected tool in electronic structure theoryDavid W Small, Eric J Sundstrom, Martin Head-GordonThe Journal of Chemical Physics|March 10, 2015
A simple way to test for collinearity in spin symmetry broken wave functions: general theory and application to generalized Hartree FockDavid W Small, Eric J Sundstrom, Martin Head-GordonThe Journal of Physical Chemistry. A|October 14, 2010
Ab initio molecular dynamics with dual basis set methodsRyan P Steele, Martin Head-Gordon, John C TullyFaraday Discussions|March 31, 2012
Charge-transfer and the hydrogen bond: spectroscopic and structural implications from electronic structure calculationsEloy Ramos-Cordoba, Daniel S Lambrecht, Martin Head-GordonThe Journal of Chemical Physics|January 6, 2006
Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinatesJoseph E Subotnik, Anthony D Dutoi, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|December 22, 2012
Association mechanisms of unsaturated C2 hydrocarbons with their cations: acetylene and ethylenePartha P Bera, Martin Head-Gordon, Timothy J LeeThe Journal of Chemical Physics|June 6, 2008
Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitalsRustam Z Khaliullin, Alexis T Bell, Martin Head-GordonThe Journal of Physical Chemistry. B|August 29, 2007
Theoretical study of solvent effects on the thermodynamics of iron(III) [tetrakis(pentafluorophenyl)]porphyrin chloride dissociationRustam Z Khaliullin, Martin Head-Gordon, Alexis T BellThe Journal of Chemical Physics|May 3, 2014
A finite difference Davidson procedure to sidestep full ab initio hessian calculation: application to characterization of stationary points and transition state searchesShaama Mallikarjun Sharada, Alexis T Bell, Martin Head-GordonThe Journal of Chemical Physics|January 17, 2020
Compressed intramolecular dispersion interactionsCameron J Mackie, Jérôme F Gonthier, Martin Head-GordonPageof 735