Jonny Proppe, PhD
Affiliations: | 2022- | Institute of Physical and Theoretical Chemistry | TU Braunschweig, Braunschweig, Niedersachsen, Germany |
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Publications
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| Tinzl M, Diedrich JV, Mittl PRE, et al. (2024) Myoglobin-Catalyzed Azide Reduction Proceeds via an Anionic Metal Amide Intermediate. Journal of the American Chemical Society. 146: 1957-1966 |
| Deffner M, Weise MP, Zhang H, et al. (2023) Learning Conductance: Gaussian Process Regression for Molecular Electronics. Journal of Chemical Theory and Computation |
| Bahlke MP, Mogos N, Proppe J, et al. (2020) Exchange Spin Coupling from Gaussian Process Regression. The Journal of Physical Chemistry. A |
| Proppe J, Gugler S, Reiher M. (2019) Gaussian Process-Based Refinement of Dispersion Corrections. Journal of Chemical Theory and Computation |
| Proppe J, Reiher M. (2019) Mechanism Deduction from Noisy Chemical Reaction Networks. Journal of Chemical Theory and Computation. 15: 357-370 |
| Weymuth T, Proppe J, Reiher M. (2018) Statistical Analysis of Semiclassical Dispersion Corrections. Journal of Chemical Theory and Computation |
| Proppe J, Reiher M. (2017) Reliable estimation of prediction uncertainty for physico-chemical property models. Journal of Chemical Theory and Computation |
| Simm GN, Proppe J, Reiher M. (2017) Error Assessment of Computational Models in Chemistry. Chimia. 71: 202-208 |
| Angulo G, Astumian RD, Beniwal V, et al. (2016) New methods: general discussion. Faraday Discussions |
| Proppe J, Husch T, Simm GN, et al. (2016) Uncertainty quantification for quantum chemical models of complex reaction networks. Faraday Discussions. 195: 497-520 |