| Heuristics-Guided Exploration of Reaction Mechanisms M Bergeler, GN Simm, J Proppe, M Reiher Journal of chemical theory and computation 11 (12), 5712-5722, 2015 | 92 | 2015 |
| Exploration of Reaction Pathways and Chemical Transformation Networks GN Simm, AC Vaucher, M Reiher The Journal of Physical Chemistry A 123 (2), 385-399, 2018 | 63 | 2018 |
| The Harvard organic photovoltaic dataset SA Lopez, EO Pyzer-Knapp, GN Simm, T Lutzow, K Li, LR Seress, ... Scientific Data 3, 160086, 2016 | 55 | 2016 |
| Systematic error estimation for chemical reaction energies GN Simm, M Reiher Journal of chemical theory and computation 12 (6), 2762-2773, 2016 | 53 | 2016 |
| A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials EO Pyzer-Knapp, GN Simm, AA Guzik Materials Horizons 3 (3), 226-233, 2016 | 50 | 2016 |
| Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes GN Simm, M Reiher Journal of chemical theory and computation 14 (10), 5238-5248, 2018 | 46 | 2018 |
| Uncertainty quantification for quantum chemical models of complex reaction networks J Proppe, T Husch, GN Simm, M Reiher Faraday discussions 195, 497-520, 2016 | 45 | 2016 |
| Context-Driven Exploration of Complex Chemical Reaction Networks GN Simm, M Reiher Journal of chemical theory and computation 13 (12), 6108-6119, 2017 | 42 | 2017 |
| Error assessment of computational models in chemistry GN Simm, J Proppe, M Reiher CHIMIA International Journal for Chemistry 71 (4), 202-208, 2017 | 23 | 2017 |
| A Generative Model for Molecular Distance Geometry GNC Simm, JM Hernández-Lobato arXiv preprint arXiv:1909.11459, 2019 | 8 | 2019 |
| Reinforcement learning for molecular design guided by quantum mechanics G Simm, R Pinsler, JM Hernández-Lobato International Conference on Machine Learning, 8959-8969, 2020 | 6 | 2020 |
| Systematic microsolvation approach with a cluster‐continuum scheme and conformational sampling GN Simm, PL Türtscher, M Reiher Journal of Computational Chemistry 41 (12), 1144-1155, 2020 | 6 | 2020 |
| Symmetry-Aware Actor-Critic for 3D Molecular Design GNC Simm, R Pinsler, G Csányi, JM Hernández-Lobato arXiv preprint arXiv:2011.12747, 2020 | 3 | 2020 |
| qcscine/utilities: Release 3.0. 1 F Bosia, C Brunken, SA Grimmel, MP Haag, MA Heuer, GN Simm, ... Zenodo, 2020 | | 2020 |
| Error-Controlled Quantum Chemical Exploration of Reaction Networks GNC Simm ETH Zurich, 2018 | | 2018 |
| Error-Controlled Quantum Chemical Exploration of Reaction Networks GNC Simm | | |
Markus ReiherProfessor of Theoretical Chemistry, ETH ZurichVerified email at phys.chem.ethz.ch
