Removing the barrier to the calculation of activation energies

OO Mesele and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 145, 134107 (2016).

DOI: 10.1063/1.4964284

Approaches for directly calculating the activation energy for a chemical reaction from a simulation at a single temperature are explored with applications to both classical and quantum systems. The activation energy is obtained from a time correlation function that can be evaluated from the same molecular dynamics trajectories or quantum dynamics used to evaluate the rate constant itself and thus requires essentially no extra computational work. Published by AIP Publishing.

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