68 citations · 116 across the 3 of their papers we have counts for
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physics.chem-ph2020★ 19 cited
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…
physics.chem-ph2020★ 29 cited
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…