| Catalytic polysulfide conversion and physiochemical confinement for lithium–sulfur batteries Z Sun, S Vijay, HH Heenen, AYS Eng, W Tu, Y Zhao, SW Koh, P Gao, ... Advanced Energy Materials 10 (22), 1904010, 2020 | 202 | 2020 |
| Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches HH Heenen, JA Gauthier, HH Kristoffersen, T Ludwig, K Chan The Journal of Chemical Physics 152 (14), 2020 | 152 | 2020 |
| Dipole-Field Interactions Determine the CO2 Reduction Activity of 2D Fe–N–C Single-Atom Catalysts S Vijay, JA Gauthier, HH Heenen, VJ Bukas, HH Kristoffersen, K Chan ACS Catalysis 10 (14), 7826-7835, 2020 | 119 | 2020 |
| Unified approach to implicit and explicit solvent simulations of electrochemical reaction energetics JA Gauthier, CF Dickens, HH Heenen, S Vijay, S Ringe, K Chan Journal of chemical theory and computation 15 (12), 6895-6906, 2019 | 119 | 2019 |
| A foundation model for atomistic materials chemistry I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ... arXiv preprint arXiv:2401.00096, 2023 | 100 | 2023 |
| Using pH dependence to understand mechanisms in electrochemical CO reduction G Kastlunger, L Wang, N Govindarajan, HH Heenen, S Ringe, T Jaramillo, ... ACS Catalysis 12 (8), 4344-4357, 2022 | 91 | 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 | 87 | 2022 |
| 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 | 73 | 2022 |
| Multi-ion Conduction in Li3OCl Glass Electrolytes HH Heenen, J Voss, C Scheurer, K Reuter, AC Luntz The Journal of Physical Chemistry Letters 10 (9), 2264-2269, 2019 | 51 | 2019 |
| Implications of Occupational Disorder on Ion Mobility in Li4Ti5O12 Battery Materials HH Heenen, C Scheurer, K Reuter Nano letters 17 (6), 3884-3888, 2017 | 45 | 2017 |
| Fingerprint voltammograms of copper single crystals under alkaline conditions: a fundamental mechanistic analysis A Tiwari, HH Heenen, AS Bjørnlund, T Maagaard, EA Cho, I Chorkendorff, ... The Journal of Physical Chemistry Letters 11 (4), 1450-1455, 2020 | 43 | 2020 |
| On the role of long-range electrostatics in machine-learned interatomic potentials for complex battery materials CG Staacke, HH Heenen, C Scheurer, G Csányi, K Reuter, JT Margraf ACS Applied Energy Materials 4 (11), 12562-12569, 2021 | 36 | 2021 |
| Combining First-Principles Kinetics and Experimental Data to Establish Guidelines for Product Selectivity in Electrochemical CO2 Reduction G Kastlunger, HH Heenen, N Govindarajan ACS Catalysis 13 (7), 5062-5072, 2023 | 25 | 2023 |
| OH binding energy as a universal descriptor of the potential of zero charge on transition metal surfaces SR Kelly, HH Heenen, N Govindarajan, K Chan, JK Nørskov The Journal of Physical Chemistry C 126 (12), 5521-5528, 2022 | 25 | 2022 |
| Graphene at liquid copper catalysts: atomic‐scale agreement of experimental and first‐principles adsorption height H Gao, V Belova, F La Porta, JS Cingolani, M Andersen, M Saedi, ... Advanced Science 9 (36), 2204684, 2022 | 14 | 2022 |
| Electrochemical oxidation of CO on Cu single crystals under alkaline conditions A Tiwari, HH Heenen, AS Bjørnlund, D Hochfilzer, K Chan, S Horch ACS Energy Letters 5 (11), 3437-3442, 2020 | 14 | 2020 |
| First Step of the Oxygen Reduction Reaction on Au(111): A Computational Study of O2 Adsorption at the Electrified Metal/Water Interface AM Dudzinski, E Diesen, HH Heenen, VJ Bukas, K Reuter ACS Catalysis 13 (18), 12074-12081, 2023 | 11 | 2023 |
| The influence of conjugated alkynyl (aryl) surface groups on the optical properties of silicon nanocrystals: photoluminescence through in-gap states A Angı, R Sinelnikov, HH Heenen, A Meldrum, JGC Veinot, C Scheurer, ... Nanotechnology 29 (35), 355705, 2018 | 11 | 2018 |
| Exploring mesoscopic mass transport effects on electrocatalytic selectivity HH Heenen, HS Pillai, K Reuter, VJ Bukas Nature Catalysis, 1-8, 2024 | 7 | 2024 |
| wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows E Gelžinytė, S Wengert, TK Stenczel, HH Heenen, K Reuter, G Csányi, ... The Journal of Chemical Physics 159 (12), 2023 | 7 | 2023 |
Karen ChanAssociate Professor at Technical University of DenmarkVerified email at fysik.dtu.dk