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Journal 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-GordonJournal of Chemical Theory and Computation|September 2, 2022
Revisiting the Orbital Energy-Dependent Regularization of Orbital-Optimized Second-Order Møller-Plesset TheoryAdam Rettig, James Shee, Joonho Lee, et al.Nature 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 BellJournal 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 BellThe 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-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-GordonPageof 45