178 citations · 469 across the 8 of their papers we have counts for
6 papers · 1 filter
Gaussian Process-Based Refinement of Dispersion Corrections
Jonny Proppe, Stefan Gugler, Markus Reiher
We employ Gaussian process (GP) regression to adjust for systematic errors in D3-type dispersion corrections introducing the associated, statistically improved model D3-GP. We gene…
Mechanism Deduction from Noisy Chemical Reaction Networks
Jonny Proppe, Markus Reiher
We introduce KiNetX, a fully automated meta-algorithm for the kinetic analysis of complex chemical reaction networks derived from semi-accurate but efficient electronic structure c…
Statistical Analysis of Semiclassical Dispersion Corrections
Thomas Weymuth, Jonny Proppe, Markus Reiher
Semiclassical dispersion corrections developed by Grimme and coworkers have become indispensable in applications of Kohn-Sham density functional theory. We present an in-depth asse…
Reliable estimation of prediction uncertainty for physico-chemical property models
Jonny Proppe, Markus Reiher
The predictions of parameteric property models and their uncertainties are sensitive to systematic errors such as inconsistent reference data, parametric model assumptions, or inad…
Error Assessment of Computational Models in Chemistry
Gregor N. Simm, Jonny Proppe, Markus Reiher
Computational models in chemistry rely on a number of approximations. The effect of such approximations on observables derived from them is often unpredictable. Therefore, it is ch…
Heuristics-Guided Exploration of Reaction Mechanisms
Maike Bergeler, Gregor N. Simm, Jonny Proppe +1
For the investigation of chemical reaction networks, the efficient and accurate determination of all relevant intermediates and elementary reactions is mandatory. The complexity of…