| Machine learning based energy-free structure predictions of molecules, transition states, and solids D Lemm, GF von Rudorff, OA von Lilienfeld Nature Communications 12 (1), 4468, 2021 | 62 | 2021 |
| Dynamic stabilization of metal oxide–water interfaces ME McBriarty, GF von Rudorff, JE Stubbs, PJ Eng, J Blumberger, ... Journal of the American Chemical Society 139 (7), 2581-2584, 2017 | 60 | 2017 |
| SELFIES and the future of molecular string representations M Krenn, Q Ai, S Barthel, N Carson, A Frei, NC Frey, P Friederich, ... Patterns 3 (10), 2022 | 53 | 2022 |
| Thousands of reactants and transition states for competing E2 and S2 reactions GF von Rudorff, SN Heinen, M Bragato, OA von Lilienfeld Machine Learning: Science and Technology 1 (4), 045026, 2020 | 48 | 2020 |
| Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space S Heinen, GF von Rudorff, OA von Lilienfeld The Journal of Chemical Physics 155 (6), 2021 | 47 | 2021 |
| Fast interconversion of hydrogen bonding at the hematite (001)–liquid water interface GF von Rudorff, R Jakobsen, KM Rosso, J Blumberger The Journal of Physical Chemistry Letters 7 (7), 1155-1160, 2016 | 43 | 2016 |
| Cysteine linkages accelerate electron flow through tetra-heme protein STC X Jiang, Z Futera, ME Ali, F Gajdos, GF von Rudorff, A Carof, M Breuer, ... Journal of the American Chemical Society 139 (48), 17237-17240, 2017 | 42 | 2017 |
| Machine learning the computational cost of quantum chemistry S Heinen, M Schwilk, GF von Rudorff, OA von Lilienfeld Machine Learning: Science and Technology 1 (2), 025002, 2020 | 32 | 2020 |
| Acidity constants of the hematite–liquid water interface from ab initio molecular dynamics OR Gittus, GF Von Rudorff, KM Rosso, J Blumberger The journal of physical chemistry letters 9 (18), 5574-5582, 2018 | 31 | 2018 |
| Data enhanced Hammett-equation: reaction barriers in chemical space M Bragato, GF von Rudorff, OA von Lilienfeld Chemical science 11 (43), 11859-11868, 2020 | 30 | 2020 |
| Alchemical perturbation density functional theory GF von Rudorff, OA von Lilienfeld Physical Review Research, 023220, 2020 | 30 | 2020 |
| Atoms in molecules from alchemical perturbation density functional theory GF von Rudorff, OA von Lilienfeld The Journal of Physical Chemistry B 123 (47), 10073-10082, 2019 | 25 | 2019 |
| Hematite (001)-liquid water interface from hybrid density functional-based molecular dynamics GF von Rudorff, R Jakobsen, KM Rosso, J Blumberger Journal of Physics. Condensed Matter: an Institute of Physics journal 28 (39 …, 2016 | 23 | 2016 |
| Rapid and accurate molecular deprotonation energies from quantum alchemy GF von Rudorff, OA von Lilienfeld Physical Chemistry Chemical Physics 22 (19), 10519-10525, 2020 | 21 | 2020 |
| The central role of density functional theory in the AI age B Huang, GF von Rudorff, OA von Lilienfeld Science 381 (6654), 170-175, 2023 | 15 | 2023 |
| Effects of perturbation order and basis set on alchemical predictions G Domenichini, GF von Rudorff, OA von Lilienfeld The Journal of Chemical Physics 153 (14), 2020 | 14 | 2020 |
| Perfluoroalkane force field for lipid membrane environments GF von Rudorff, T Watermann, D Sebastiani The Journal of Physical Chemistry B 118 (43), 12531-12540, 2014 | 14 | 2014 |
| Foraging on the potential energy surface: A swarm intelligence-based optimizer for molecular geometry C Wehmeyer, G Falk von Rudorff, S Wolf, G Kabbe, D Schärf, TD Kühne, ... The Journal of Chemical Physics 137 (19), 2012 | 13 | 2012 |
| Improving the performance of hybrid functional-based molecular dynamics simulation through screening of Hartree–Fock exchange forces GF von Rudorff, R Jakobsen, KM Rosso, J Blumberger Journal of Chemical Theory and Computation 13 (5), 2178-2184, 2017 | 11 | 2017 |
| Simplifying inverse materials design problems for fixed lattices with alchemical chirality GF von Rudorff, OA von Lilienfeld Science Advances 7 (21), eabf1173, 2021 | 9 | 2021 |
O. Anatole von LilienfeldClark & CIFAR AI chair at University of Toronto/Vector Institute/Technical University BerlinVerified email at utoronto.ca
