Jonny Proppe
Jonny Proppe
Tenure-track professor of computational materials design, TU Braunschweig
Verified email at - Homepage
Cited by
Cited by
Machine-learned potentials for next-generation matter simulations
P Friederich, F Häse, J Proppe, A Aspuru-Guzik
Nature Materials 20 (6), 750-761, 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
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
Uncertainty quantification for quantum chemical models of complex reaction networks
J Proppe, T Husch, GN Simm, M Reiher
Faraday Discussions 195, 497-520, 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
Gaussian process-based refinement of dispersion corrections
J Proppe, S Gugler, M Reiher
Journal of Chemical Theory and Computation 15 (11), 6046-6060, 2019
Mechanism deduction from noisy chemical reaction networks
J Proppe, M Reiher
Journal of Chemical Theory and Computation 15 (1), 357-370, 2018
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
Error assessment of computational models in chemistry
GN Simm, J Proppe, M Reiher
arXiv preprint arXiv:1702.00867, 2017
Statistical Analysis of Semiclassical Dispersion Corrections
T Weymuth, J Proppe, M Reiher, 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
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
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
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
Exchange Spin Coupling from Gaussian Process Regression
MP Bahlke, N Mogos, J Proppe, C Herrmann
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
Uncertainty quantification of reactivity scales
J Proppe, J Kircher
ChemPhysChem 23 (8), e202200061, 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
The computational road to reactivity scales
M Vahl, J Proppe
Physical Chemistry Chemical Physics 25 (4), 2717-2728, 2023
Theoretical Studies of the Acid–Base Equilibria in a Model Active Site of the Human 20S Proteasome
J Uranga, L Hasecke, J Proppe, J Fingerhut, RA Mata
Journal of Chemical Information and Modeling 61 (4), 1942-1953, 2021
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