230 citations · 885 across the 17 of their papers we have counts for
17 papers
Predicting Properties of Periodic Systems from Cluster Data: A Case Study of Liquid Water
Viktor Zaverkin, David Holzmüller, Robin Schuldt +1
The accuracy of the training data limits the accuracy of bulk properties from machine-learned potentials. For example, hybrid functionals or wave-function-based quantum chemical me…
Strategies for the Construction of Machine-Learning Potentials for Accurate and Efficient Atomic-Scale Simulations
April M. Miksch, Tobias Morawietz, Johannes Kästner +2
Recent advances in machine-learning interatomic potentials have enabled the efficient modeling of complex atomistic systems with an accuracy that is comparable to that of conventio…
Neural-Network Assisted Study of Nitrogen Atom Dynamics on Amorphous Solid Water. I. Adsorption & Desorption
Germán Molpeceres, Viktor Zaverkin, Johannes Kästner
Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by…
Gaussian Process Regression for Transition State Search
Alexander Denzel, Johannes Kästner
We implemented a gradient-based algorithm for transition state search which uses Gaussian process regression. Besides a description of the algorithm, we provide a method to find th…
Instanton Rate Constant Calculations Close to and Above the Crossover Temperature
Sean McConnell, Johannes Kästner
Canonical instanton theory is known to overestimate the rate constant close to a system-dependent crossover temperature and is inapplicable above that temperature. We compare the a…
Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory
Jan Meisner, Max N. Markmeyer, Matthias U. Bohner +1
Atom tunneling in the hydrogen atom transfer reaction of the 2,4,6-tri-tert-butylphenyl radical to 3,5-di-tert-butylneophyl, which has a short but strongly curved reaction path, wa…