| Characterization of NiFe oxyhydroxide electrocatalysts by integrated electronic structure calculations and spectroelectrochemistry ZK Goldsmith, AK Harshan, JB Gerken, M Vörös, G Galli, SS Stahl, ... Proceedings of the National Academy of Sciences 114 (12), 3050-3055, 2017 | 187 | 2017 |
| Concerted proton-electron transfer reactions in the Marcus inverted region GA Parada, ZK Goldsmith, S Kolmar, B Pettersson Rimgard, BQ Mercado, ... Science 364 (6439), 471-475, 2019 | 124 | 2019 |
| Brønsted Acid Scaling Relationships Enable Control Over Product Selectivity from O2 Reduction with a Mononuclear Cobalt Porphyrin Catalyst YH Wang, PE Schneider, ZK Goldsmith, B Mondal, S Hammes-Schiffer, ... ACS Central Science 5 (6), 1024-1034, 2019 | 62 | 2019 |
| Kinetic and Mechanistic Characterization of Low-Overpotential, H2O2-Selective Reduction of O2 Catalyzed by N2O2-Ligated Cobalt Complexes YH Wang, ZK Goldsmith, PE Schneider, CW Anson, JB Gerken, S Ghosh, ... Journal of the American Chemical Society 140 (34), 10890-10899, 2018 | 47 | 2018 |
| Inhomogeneity of interfacial electric fields at vibrational probes on electrode surfaces ZK Goldsmith, M Secor, S Hammes-Schiffer ACS central science 6 (2), 304-311, 2020 | 42 | 2020 |
| Proton discharge on a gold electrode from triethylammonium in acetonitrile: theoretical modeling of potential-dependent kinetic isotope effects ZK Goldsmith, YC Lam, AV Soudackov, S Hammes-Schiffer Journal of the American Chemical Society 141 (2), 1084-1090, 2018 | 40 | 2018 |
| Theory of proton discharge on metal electrodes: electronically adiabatic model YC Lam, AV Soudackov, ZK Goldsmith, S Hammes-Schiffer The Journal of Physical Chemistry C 123 (19), 12335-12345, 2019 | 39 | 2019 |
| Effects of applied voltage on water at a gold electrode interface from ab initio molecular dynamics ZK Goldsmith, MFC Andrade, A Selloni Chemical Science 12 (16), 5865-5873, 2021 | 30 | 2021 |
| Theoretical study of C–H bond cleavage via concerted proton-coupled electron transfer in fluorenyl-benzoates ER Sayfutyarova, ZK Goldsmith, S Hammes-Schiffer Journal of the American Chemical Society 140 (46), 15641-15645, 2018 | 28 | 2018 |
| Theoretical analysis of the inverted region in photoinduced proton-coupled electron transfer ZK Goldsmith, AV Soudackov, S Hammes-Schiffer Faraday discussions 216, 363-378, 2019 | 18 | 2019 |
| Pathways for Electron Transfer at MgO–Water Interfaces from Ab Initio Molecular Dynamics Z Ding, ZK Goldsmith, A Selloni Journal of the American Chemical Society 144 (4), 2002-2009, 2022 | 5 | 2022 |
| Characterization of Hole States at the Zn-Doped Hematite/Water Interface from Ab Initio Simulations ZK Goldsmith, Z Ding, A Selloni ACS Catalysis 13 (8), 5298-5306, 2023 | 2 | 2023 |
| Ab initio thermodynamics of redox mechanisms for Pd-doped BaCeO3 intelligent catalyst CW Lee, ZK Goldsmith, JW Bennett, AM Rappe ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 243, 2012 | 1 | 2012 |
| Electrical double layer and capacitance of TiO2 electrolyte interfaces from first principles simulations C Zhang, MC Andrade, ZK Goldsmith, AS Raman, Y Li, P Piaggi, X Wu, ... arXiv preprint arXiv:2404.00167, 2024 | | 2024 |
| A molecular-scale picture of the electrical double layer at TiO2-electrolyte interfaces C Zhang, M Andrade, Z Goldsmith, A Raman, Y Li, P Piaggi, X Wu, ... Bulletin of the American Physical Society, 2024 | | 2024 |
| Voltage-Dependent Dynamics and Surface-Specific IR Spectra of Water at Gold Electrodes from Deep Neural Network-Assisted Ab Initio Calculations Z Goldsmith, M Calegari Andrade, A Selloni APS March Meeting Abstracts 2023, S60. 001, 2023 | | 2023 |
| Theoretical studies of proton-coupled electron transfer in interfacial and photochemical energy conversion processes ZK Goldsmith University of Illinois at Urbana-Champaign, 2019 | | 2019 |
| Concerted proton-electron transfer reactions in the Marcus inverted region J Mayer, G Parada, Z Goldsmith, S Kolmar, B Rimgard, L Hammarstrom, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
| Free energy surfaces for the Volmer reaction YC Lam, Z Goldsmith, A Soudackov, S Hammes-Schiffer ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018 | | 2018 |
| Viewpoints on the 2017 American Conference on Theoretical Chemistry ZK Goldsmith, J Provazza, S Seritan The Journal of Physical Chemistry A 121 (41), 7807-7812, 2017 | | 2017 |
