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Journal 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-GordonJournal of Chemical Theory and Computation|November 27, 2015
Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis SetsRyan P Steele, Robert A DiStasio, Martin Head-GordonNature Communications|May 25, 2022
Assessing the stability of Pd-exchanged sites in zeolites with the aid of a high throughput quantum chemistry workflowHassan A Aljama, Martin Head-Gordon, Alexis T BellThe Journal of Physical Chemistry. A|February 10, 2010
Orbitals that are unrestricted in active pairs for generalized valence bond coupled cluster methodsKeith V Lawler, David W Small, Martin Head-GordonJournal of Chemical Theory and Computation|November 25, 2015
Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with ZeolitesPaul M Zimmerman, Martin Head-Gordon, Alexis T BellJournal of Chemical Theory and Computation|November 19, 2015
Coupled Cluster Valence Bond Method: Efficient Computer Implementation and Application to Multiple Bond Dissociations and Strong Correlations in the AcenesDavid W Small, Keith V Lawler, Martin Head-GordonThe Journal of Physical Chemistry Letters|January 18, 2018
Is Subsurface Oxygen Necessary for the Electrochemical Reduction of CO2 on Copper?Alejandro J Garza, Alexis T Bell, Martin Head-GordonPageof 735