| 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 | 150 | 2022 |
| 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 | 103 | 2023 |
| 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 | 94 | 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 | 72 | 2017 |
| 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 | 63 | 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 | 60 | 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 | 55 | 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 | 47 | 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 | 46 | 2020 |
| Data enhanced Hammett-equation: reaction barriers in chemical space M Bragato, GF von Rudorff, OA von Lilienfeld Chemical science 11 (43), 11859-11868, 2020 | 46 | 2020 |
| Alchemical perturbation density functional theory GF von Rudorff, OA von Lilienfeld Physical Review Research, 023220, 2020 | 40 | 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 | 40 | 2018 |
| 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 | 32 | 2016 |
| 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 | 29 | 2019 |
| Rapid and accurate molecular deprotonation energies from quantum alchemy GF von Rudorff, OA von Lilienfeld Physical Chemistry Chemical Physics 22 (19), 10519-10525, 2020 | 27 | 2020 |
| 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 | 18 | 2020 |
| Simplifying inverse materials design problems for fixed lattices with alchemical chirality GF von Rudorff, OA von Lilienfeld Science Advances 7 (21), eabf1173, 2021 | 17 | 2021 |
| Transition state search and geometry relaxation throughout chemical compound space with quantum machine learning S Heinen, GF von Rudorff, OA von Lilienfeld The Journal of Chemical Physics 157 (22), 2022 | 15 | 2022 |
| Arbitrarily accurate quantum alchemy GF von Rudorff The Journal of Chemical Physics 155 (22), 2021 | 15 | 2021 |
| 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 |
O. Anatole von LilienfeldClark & CIFAR AI chair at University of Toronto/Vector Institute/Technical University Berlin確認したメール アドレス: utoronto.ca