35 citations · 103 across the 5 of their papers we have counts for
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physics.chem-ph2020★ 12 cited
Instanton rate constant calculations using interpolated potential energy surfaces in non-redundant, rotationally and translationally invariant coordinates
Sean R. McConnell, Johannes Kästner
A trivial flaw in the utilization of artificial neural networks in interpolating chemical potential energy surfaces (PES) whose descriptors are Cartesian coordinates is their depen…
physics.chem-ph2020★ 35 cited
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…
physics.chem-ph2020★ 26 cited
Rate constants from instanton theory via a microcanonical approach
Sean R. McConnell, Andreas Löhle, Johannes Kästner
Microcanonical instanton theory offers the promise of providing rate constants for chemical reactions including quantum tunneling of atoms over the whole temperature range. We disc…