| 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 | 566 | 2016 |
| 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 | 392 | 2012 |
| 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 | 296 | 2017 |
| Exact nonadditive kinetic potentials for embedded density functional theory JD Goodpaster, N Ananth, FR Manby, TF Miller The Journal of chemical physics 133 (8), 2010 | 205 | 2010 |
| 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 | 202 | 2006 |
| Accurate and systematically improvable density functional theory embedding for correlated wavefunctions JD Goodpaster, TA Barnes, FR Manby, TF Miller The Journal of chemical physics 140 (18), 2014 | 161 | 2014 |
| 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 | 135 | 2008 |
| 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 The Journal of chemical physics 137 (22), 2012 | 125 | 2012 |
| Embedded density functional theory for covalently bonded and strongly interacting subsystems JD Goodpaster, TA Barnes, TF Miller The Journal of chemical physics 134 (16), 2011 | 105 | 2011 |
| Accurate basis set truncation for wavefunction embedding TA Barnes, JD Goodpaster, FR Manby, TF Miller The Journal of Chemical Physics 139 (2), 2013 | 100 | 2013 |
| 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 | 91 | 2018 |
| 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 | 88 | 2018 |
| Methanol dehydrogenation and oxidation on Pt (111) in alkaline solutions JS Spendelow, JD Goodpaster, PJA Kenis, A Wieckowski Langmuir 22 (25), 10457-10464, 2006 | 75 | 2006 |
| 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 | 60 | 2007 |
| 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 | 58 | 2016 |
| 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 | 57 | 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 | 55 | 2019 |
| Fundamental insight into electrochemical oxidation of methane towards methanol on transition metal oxides A Prajapati, BA Collins, JD Goodpaster, MR Singh Proceedings of the National Academy of Sciences 118 (8), e2023233118, 2021 | 51 | 2021 |
| Competing Effects of pH, Cation Identity, H2O Saturation, and N2 Concentration on the Activity and Selectivity of Electrochemical Reduction of N2 to NH3 on … NC Kani, A Prajapati, BA Collins, JD Goodpaster, MR Singh ACS Catalysis 10 (24), 14592-14603, 2020 | 48 | 2020 |
| Magnetic ordering through itinerant ferromagnetism in a metal–organic framework JG Park, BA Collins, LE Darago, T Runčevski, ME Ziebel, ML Aubrey, ... Nature Chemistry, 1-5, 2021 | 43 | 2021 |
