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The Journal of Chemical Physics|June 16, 2006
An efficient self-consistent field method for large systems of weakly interacting componentsRustam Z Khaliullin, Martin Head-Gordon, Alexis T BellThe Journal of Physical Chemistry. B|July 21, 2006
A density functional theory study of the mechanism of free radical generation in the system vanadate/PCA/H2O2Rustam Z Khaliullin, Alexis T Bell, Martin Head-GordonJournal of Chemical Theory and Computation|December 20, 2021
Oxidation State Localized Orbitals: A Method for Assigning Oxidation States Using Optimally Fragment-Localized Orbitals and a Fragment Orbital Localization IndexMartí Gimferrer, Abdulrahman Aldossary, Pedro Salvador, et al.The Journal of Chemical Physics|February 11, 2012
Exploring the competition between localization and delocalization of the neutral soliton defect in polyenyl chains with the orbital optimized second order opposite spin methodWestin Kurlancheek, Rohini Lochan, Keith Lawler, et al.The Journal of Chemical Physics|December 16, 2019
The Poisson-Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficientsChristopher J Stein, John M Herbert, Martin Head-GordonThe Journal of Chemical Physics|September 23, 2025
The approximate second order coupled-cluster method based on a size-consistent Brillouin-Wigner partitioningLinus Bjarne Dittmer, Nikolay V Tkachenko, Martin Head-GordonJournal of Chemical Theory and Computation|May 17, 2016
Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for MoleculesYi-Pei Li, Alexis T Bell, Martin Head-GordonThe Journal of Chemical Physics|February 3, 2017
Stabilizing potentials in bound state analytic continuation methods for electronic resonances in polyatomic moleculesAlec F White, Martin Head-Gordon, C William McCurdyThe Journal of Chemical Physics|May 20, 2009
The numerical condition of electron correlation theories when only active pairs of electrons are spin-unrestrictedKeith V Lawler, John A Parkhill, Martin Head-GordonThe Journal of Chemical Physics|August 24, 2015
Restricted and unrestricted non-Hermitian Hartree-Fock: Theory, practical considerations, and applications to metastable molecular anionsAlec F White, C William McCurdy, Martin Head-GordonPageof 45