| A Challenge to the G ∼ 0 Interpretation of Hydrogen Evolution P Lindgren, G Kastlunger, AA Peterson ACS Catalysis 10 (1), 121-128, 2019 | 216 | 2019 |
| Field-induced conductance switching by charge-state alternation in organometallic single-molecule junctions F Schwarz, G Kastlunger, F Lissel, C Egler-Lucas, SN Semenov, ... Nature nanotechnology 11 (2), 170-176, 2016 | 211 | 2016 |
| Controlled-potential simulation of elementary electrochemical reactions: proton discharge on metal surfaces G Kastlunger, P Lindgren, AA Peterson The Journal of Physical Chemistry C 122 (24), 12771-12781, 2018 | 189 | 2018 |
| High-conductive organometallic molecular wires with delocalized electron systems strongly coupled to metal electrodes F Schwarz, G Kastlunger, F Lissel, H Riel, K Venkatesan, H Berke, ... Nano letters 14 (10), 5932-5940, 2014 | 112 | 2014 |
| Using pH dependence for understanding mechanisms in electrochemical CO reduction G Kastlunger, L Wang, N Govindarajan, HH Heenen, S Ringe, T Jaramillo, ... ACS Catalysis 12 (8), 4344–4357, 2022 | 97 | 2022 |
| The mechanism for acetate formation in electrochemical CO (2) reduction on Cu: selectivity with potential, pH, and nanostructuring HH Heenen, H Shin, G Kastlunger, S Overa, JA Gauthier, F Jiao, K Chan Energy & Environmental Science 15 (9), 3978-3990, 2022 | 92 | 2022 |
| Charge Transport and Conductance Switching of Redox‐Active Azulene Derivatives F Schwarz, M Koch, G Kastlunger, H Berke, R Stadler, K Venkatesan, ... Angewandte Chemie International Edition 55 (39), 11781-11786, 2016 | 88 | 2016 |
| Theories for Electrolyte Effects in CO2 Electroreduction A Xu, N Govindarajan, G Kastlunger, S Vijay, K Chan Accounts of Chemical Research 55 (4), 495-503, 2022 | 86 | 2022 |
| GPAW: An open Python package for electronic structure calculations JJ Mortensen, AH Larsen, M Kuisma, AV Ivanov, A Taghizadeh, ... The Journal of Chemical Physics 160 (9), 2024 | 78 | 2024 |
| Improving the intrinsic activity of electrocatalysts for sustainable energy conversion: where are we and where can we go? N Govindarajan, G Kastlunger, HH Heenen, K Chan Chemical Science 13 (1), 14-26, 2022 | 76 | 2022 |
| Computational Screening of Single and Di-Atom Catalysts for Electrochemical CO2 Reduction N Karmodak, S Vijay, G Kastlunger, K Chan ACS catalysis 12 (9), 4818-4824, 2022 | 69 | 2022 |
| The potential for machine learning in hybrid QM/MM calculations YJ Zhang, A Khorshidi, G Kastlunger, AA Peterson The Journal of chemical physics 148 (24), 2018 | 66 | 2018 |
| Scaled and dynamic optimizations of nudged elastic bands P Lindgren, G Kastlunger, AA Peterson Journal of chemical theory and computation 15 (11), 5787-5793, 2019 | 44 | 2019 |
| On the coupling of electron transfer to proton transfer at electrified interfaces A Ge, G Kastlunger, J Meng, P Lindgren, J Song, Q Liu, A Zaslavsky, ... Journal of the American Chemical Society 142 (27), 11829-11834, 2020 | 43 | 2020 |
| On the Role of Cu+ and CuNi Alloy Phases in Mesoporous CuNi Catalyst for Furfural Hydrogenation W Fang, S Liu, AK Steffensen, L Schill, G Kastlunger, A Riisager ACS Catalysis 13 (13), 8437-8444, 2023 | 36 | 2023 |
| Combining first-principles kinetics and experimental data to establish guidelines for product selectivity in electrochemical CO (2) reduction G Kastlunger, H Heenen, N Govindarajan ACS Catalysis 13 (7), 5062–5072, 2023 | 32 | 2023 |
| Charge localization on a redox-active single-molecule junction and its influence on coherent electron transport G Kastlunger, R Stadler Physical Review B—Condensed Matter and Materials Physics 88 (3), 035418, 2013 | 31 | 2013 |
| How to verify the precision of density-functional-theory implementations via reproducible and universal workflows E Bosoni, L Beal, M Bercx, P Blaha, S Blügel, J Bröder, M Callsen, ... Nature Reviews Physics 6 (1), 45-58, 2024 | 30 | 2024 |
| Generalizable trends in electrochemical protonation barriers AM Patel, S Vijay, G Kastlunger, JK Nřrskov, K Chan The Journal of Physical Chemistry Letters 12 (21), 5193-5200, 2021 | 29 | 2021 |
| Density functional theory based direct comparison of coherent tunneling and electron hopping in redox-active single-molecule junctions G Kastlunger, R Stadler Physical Review B 91 (12), 125410, 2015 | 29 | 2015 |
Robert StadlerTU WienVerified email at tuwien.ac.at
