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The Journal of Physical Chemistry Letters|April 6, 2016
Identification of Possible Pathways for C-C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical ModelJason D Goodpaster, Alexis T Bell, Martin Head-GordonThe Journal of Chemical Physics|August 3, 2018
Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited statesKatherine J Oosterbaan, Alec F White, Martin Head-GordonJournal of Chemical Theory and Computation|December 23, 2025
An Energy Decomposition Method for Electronic Excitations in Two-Determinant Restricted Open-Shell Kohn-Sham TheoryHaobo Ling, Hengyuan Shen, Zeyi Zhang, et al.The Journal of Chemical Physics|February 10, 2015
Complex basis functions revisited: implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximationAlec F White, Martin Head-Gordon, C William McCurdyThe 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-GordonPageof 735