| A simple, exact density-functional-theory embedding scheme FR Manby, M Stella, JD Goodpaster, TF Miller III Journal of chemical theory and computation 8 (8), 2564-2568, 2012 | 254 | 2012 |
| Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical … JD Goodpaster, AT Bell, M Head-Gordon The journal of physical chemistry letters 7 (8), 1471-1477, 2016 | 231 | 2016 |
| Mechanism of CO oxidation on Pt (111) in alkaline media JS Spendelow, JD Goodpaster, PJA Kenis, A Wieckowski The Journal of Physical Chemistry B 110 (19), 9545-9555, 2006 | 162 | 2006 |
| Exact nonadditive kinetic potentials for embedded density functional theory JD Goodpaster, N Ananth, FR Manby, TF Miller III The Journal of chemical physics 133 (8), 084103, 2010 | 161 | 2010 |
| Mechanistic insights into electrochemical reduction of CO2 over Ag using density functional theory and transport models MR Singh, JD Goodpaster, AZ Weber, M Head-Gordon, AT Bell Proceedings of the National Academy of Sciences 114 (42), E8812-E8821, 2017 | 127 | 2017 |
| Bimetallic Pd–Cu oxygen reduction electrocatalysts X Wang, N Kariuki, JT Vaughey, J Goodpaster, R Kumar, DJ Myers Journal of The Electrochemical Society 155 (6), B602, 2008 | 126 | 2008 |
| Accurate and systematically improvable density functional theory embedding for correlated wavefunctions JD Goodpaster, TA Barnes, FR Manby, TF Miller III The Journal of chemical physics 140 (18), 18A507, 2014 | 113 | 2014 |
| Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes JD Goodpaster, TA Barnes, FR Manby, TF Miller III The Journal of chemical physics 137 (22), 224113, 2012 | 93 | 2012 |
| Embedded density functional theory for covalently bonded and strongly interacting subsystems JD Goodpaster, TA Barnes, TF Miller III The Journal of chemical physics 134 (16), 164108, 2011 | 86 | 2011 |
| Methanol dehydrogenation and oxidation on Pt (111) in alkaline solutions JS Spendelow, JD Goodpaster, PJA Kenis, A Wieckowski Langmuir 22 (25), 10457-10464, 2006 | 68 | 2006 |
| Accurate basis set truncation for wavefunction embedding TA Barnes, JD Goodpaster, FR Manby, TF Miller III The Journal of chemical physics 139 (2), 024103, 2013 | 67 | 2013 |
| The role of surface defects in CO oxidation, methanol oxidation, and oxygen reduction on Pt (111) JS Spendelow, Q Xu, JD Goodpaster, PJA Kenis, A Wieckowski Journal of The Electrochemical Society 154 (12), F238, 2007 | 53 | 2007 |
| Mechanism of Ti-catalyzed oxidative nitrene transfer in [2+ 2+ 1] pyrrole synthesis from alkynes and azobenzene ZW Davis-Gilbert, X Wen, JD Goodpaster, IA Tonks Journal of the American Chemical Society 140 (23), 7267-7281, 2018 | 50 | 2018 |
| Breaking the correlation between energy costs and kinetic barriers in hydrogen evolution via a cobalt pyridine-diimine-dioxime catalyst P Huo, C Uyeda, JD Goodpaster, JC Peters, TF Miller III ACS Catalysis 6 (9), 6114-6123, 2016 | 43 | 2016 |
| Projection-based correlated wave function in density functional theory embedding for periodic systems DV Chulhai, JD Goodpaster Journal of chemical theory and computation 14 (4), 1928-1942, 2018 | 41 | 2018 |
| Improved accuracy and efficiency in quantum embedding through absolute localization DV Chulhai, JD Goodpaster Journal of chemical theory and computation 13 (4), 1503-1508, 2017 | 28 | 2017 |
| Absolutely localized projection-based embedding for excited states X Wen, DS Graham, DV Chulhai, JD Goodpaster Journal of chemical theory and computation 16 (1), 385-398, 2019 | 16 | 2019 |
| Carbodiimide Synthesis via Ti-Catalyzed Nitrene Transfer from Diazenes to Isocyanides EP Beaumier, ME McGreal, AR Pancoast, RH Wilson, JT Moore, ... ACS Catalysis 9 (12), 11753-11762, 2019 | 15 | 2019 |
| Cp2Ti(κ2-tBuNCNtBu): A Complex with an Unusual κ2 Coordination Mode of a Heterocumulene Featuring a Free Carbene EP Beaumier, CP Gordon, RP Harkins, ME McGreal, X Wen, C Copéret, ... Journal of the American Chemical Society 142 (17), 8006-8018, 2020 | 5 | 2020 |
| Fully quantum embedding with density functional theory for full configuration interaction quantum Monte Carlo HR Petras, DS Graham, SK Ramadugu, JD Goodpaster, JJ Shepherd Journal of chemical theory and computation 15 (10), 5332-5342, 2019 | 5 | 2019 |
