| Machine-learned potentials for next-generation matter simulations P Friederich, F Häse, J Proppe, A Aspuru-Guzik Nature Materials 20 (6), 750-761, 2021 | 388 | 2021 |
| 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 | 170 | 2015 |
| Capture and characterization of a reactive haem–carbenoid complex in an artificial metalloenzyme T Hayashi, M Tinzl, T Mori, U Krengel, J Proppe, J Soetbeer, D Klose, ... Nature Catalysis 1 (8), 578-584, 2018 | 119 | 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 | 78 | 2016 |
| Reliable estimation of prediction uncertainty for physicochemical property models J Proppe, M Reiher Journal of chemical theory and computation 13 (7), 3297-3317, 2017 | 64 | 2017 |
| Gaussian process-based refinement of dispersion corrections J Proppe, S Gugler, M Reiher Journal of Chemical Theory and Computation 15 (11), 6046-6060, 2019 | 58 | 2019 |
| Electrosynthetic Screening and Modern Optimization Strategies for Electrosynthesis of Highly Value‐added Products M Dörr, MM Hielscher, J Proppe, SR Waldvogel ChemElectroChem 8 (14), 2621-2629, 2021 | 51 | 2021 |
| Mechanism deduction from noisy chemical reaction networks J Proppe, M Reiher Journal of Chemical Theory and Computation 15 (1), 357-370, 2018 | 51 | 2018 |
| Error assessment of computational models in chemistry GN Simm, J Proppe, M Reiher arXiv preprint arXiv:1702.00867, 2017 | 41 | 2017 |
| Statistical Analysis of Semiclassical Dispersion Corrections T Weymuth, J Proppe, M Reiher www.arxiv.org/abs/1801.08580, 2018 | 38 | 2018 |
| Calibration of computational Mössbauer spectroscopy to unravel active sites in FeNC catalysts for the oxygen reduction reaction C Gallenkamp, UI Kramm, J Proppe, V Krewald International Journal of Quantum Chemistry 121 (3), e26394, 2021 | 35 | 2021 |
| A multi-label, dual-output deep neural network for automated bug triaging CA Choquette-Choo, D Sheldon, J Proppe, J Alphonso-Gibbs, H Gupta 2019 18th IEEE International Conference On Machine Learning And Applications …, 2019 | 23 | 2019 |
| Charge delocalization in an organic mixed valent bithiophene is greater than in a structurally analogous biselenophene AC Jahnke, J Proppe, M Spulber, CG Palivan, C Herrmann, OS Wenger The Journal of Physical Chemistry A 118 (47), 11293-11303, 2014 | 23 | 2014 |
| Communication through molecular bridges: Different bridge orbital trends result in common property trends J Proppe, C Herrmann Journal of Computational Chemistry 36 (4), 201-209, 2015 | 22 | 2015 |
| Exchange Spin Coupling from Gaussian Process Regression MP Bahlke, N Mogos, J Proppe, C Herrmann | 17 | 2020 |
| Graphite nanoplatelet/pyromellitic dianhydride melt modified PPC composites: Preparation and characterization C Barreto, J Proppe, S Fredriksen, E Hansen, RW Rychwalski Polymer 54 (14), 3574-3585, 2013 | 14 | 2013 |
| The computational road to reactivity scales M Vahl, J Proppe Physical Chemistry Chemical Physics 25 (4), 2717-2728, 2023 | 10 | 2023 |
| Uncertainty quantification of reactivity scales J Proppe, J Kircher ChemPhysChem 23 (8), e202200061, 2022 | 8 | 2022 |
| Learning conductance: Gaussian process regression for molecular electronics M Deffner, MP Weise, H Zhang, M Mucke, J Proppe, I Franco, C Herrmann Journal of Chemical Theory and Computation 19 (3), 992-1002, 2023 | 7 | 2023 |
| Myoglobin-Catalyzed Azide Reduction Proceeds via an Anionic Metal Amide Intermediate M Tinzl, JV Diedrich, PRE Mittl, M Clémancey, M Reiher, J Proppe, ... Journal of the American Chemical Society 146 (3), 1957-1966, 2024 | 5 | 2024 |
Markus ReiherProfessor of Theoretical Chemistry, ETH ZurichVerified email at phys.chem.ethz.ch
