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Accounts of Chemical Research|February 23, 2013
A correlated electron view of singlet fissionPaul M Zimmerman, Charles B Musgrave, Martin Head-GordonThe Journal of Chemical Physics|November 12, 2013
Relative energies, structures, vibrational frequencies, and electronic spectra of pyrylium cation, an oxygen-containing carbocyclic ring isoelectronic with benzene, and its isomersPartha P Bera, Martin Head-Gordon, Timothy J LeeJournal of Chemical Theory and Computation|May 11, 2018
Nonempirical Meta-Generalized Gradient Approximations for Modeling Chemisorption at Metal SurfacesAlejandro J Garza, Alexis T Bell, Martin Head-GordonJournal of Chemical Theory and Computation|May 9, 2022
Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to FourJiashu Liang, Xintian Feng, Diptarka Hait, et al.Chemical Science|June 7, 2021
The rupture mechanism of rubredoxin is more complex than previously thoughtMaximilian Scheurer, Andreas Dreuw, Martin Head-Gordon, et al.Journal of Chemical Theory and Computation|January 2, 2024
Generalization of One-Center Nonorthogonal Configuration Interaction Singles to Open-Shell Singlet Reference States: Theory and Application to Valence-Core Pump-Probe States in AcetylacetoneJuan E Arias-Martinez, Hamlin Wu, Martin Head-GordonThe 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 McCurdyPageof 45