35 citations · 103 across the 5 of their papers we have counts for
5 papers
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…
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…
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…
Valence-bond Non-equilibrium Solvation Model for a Twisting Monomethine Cyanine
Sean McConnell, Ross H. McKenzie, Seth Olsen
We propose and analyze a two-state valence-bond model of non-equilibrium solvation effects on the excited-state twisting reaction of monomethine cyanines. Suppression of this react…
Solution of two-center time-dependent Dirac equation in spherical coordinates: Application of the multipole expansion of the electron-nuclei interaction
S. R. McConnell, A. N. Artemyev, M. Mai +1
A non-perturbative approach to the solution of the time-dependent, two-center Dirac equation is presented with a special emphasis on the proper treatment of the potential of the nu…