Jonny Proppe
Titel
Zitiert von
Zitiert von
Jahr
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
1082015
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
642018
Uncertainty quantification for quantum chemical models of complex reaction networks
J Proppe, T Husch, GN Simm, M Reiher
Faraday Discussions 195, 497-520, 2016
512016
Reliable estimation of prediction uncertainty for physicochemical property models
J Proppe, M Reiher
Journal of chemical theory and computation 13 (7), 3297-3317, 2017
422017
Statistical Analysis of Semiclassical Dispersion Corrections
T Weymuth, J Proppe, M Reiher
www.arxiv.org/abs/1801.08580, 2018
272018
Error assessment of computational models in chemistry
GN Simm, J Proppe, M Reiher
CHIMIA International Journal for Chemistry 71 (4), 202-208, 2017
272017
Gaussian process-based refinement of dispersion corrections
J Proppe, S Gugler, M Reiher
Journal of chemical theory and computation 15 (11), 6046-6060, 2019
252019
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
222015
Mechanism deduction from noisy chemical reaction networks
J Proppe, M Reiher
Journal of chemical theory and computation 15 (1), 357-370, 2018
202018
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
152014
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
112013
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
72021
Machine-learned potentials for next-generation matter simulations
P Friederich, F Häse, J Proppe, A Aspuru-Guzik
Nature Materials 20 (6), 750-761, 2021
42021
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
42019
Exchange Spin Coupling from Gaussian Process Regression
MP Bahlke, N Mogos, J Proppe, C Herrmann
32020
reBoot: A Program for Statistical Calibration of Property Models
J Proppe, M Reiher
www.reiher.ethz.ch/software/reboot.html, 2017
32017
New methods: general discussion
G Angulo, RD Astumian, V Beniwal, PG Bolhuis, C Dellago, J Ellis, ...
Faraday discussions 195, 521-556, 2016
22016
Electrosynthetic Screening and Modern Optimization Strategies for Electrosynthesis of Highly Value‐added Products
M Dörr, MM Hielscher, J Proppe, SR Waldvogel
ChemElectroChem, 2021
12021
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
12021
An Extended Flory Distribution for Kinetically Controlled Step‐Growth Polymerizations Perturbed by Intramolecular Reactions
J Proppe
Macromolecular Theory and Simulations 24 (5), 500-512, 2015
12015
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