29 citations · 48 across the 2 of their papers we have counts for
3 papers
Low-Temperature Kinetic Isotope Effects in CH3OH+H -> CH2OH+H2 Shed Light on the Deuteration of Methanol in Space
April. M. Cooper, Johannes Kästner
We calculated reaction rate constants including atom tunneling for the hydrogen abstraction reaction CH3OH+H -> CH2OH+H2 with the instanton method. The potential energy was fitted…
Potential energy surface interpolation with neural networks for instanton rate calculations
April M. Cooper, Philipp P. Hallmen, Johannes Kästner
Artificial neural networks are used to fit a potential energy surface. We demonstrate the benefits of using not only energies, but also their first and second derivatives as traini…
Efficient Training of ANN Potentials by Including Atomic Forces via Taylor Expansion and Application to Water and a Transition-Metal Oxide
April M. Cooper, Johannes Kästner, Alexander Urban +1
Artificial neural network (ANN) potentials enable the efficient large-scale atomistic modeling of complex materials with near first-principles accuracy. For molecular dynamics simu…