Mesele's Paper Is Accepted by J. Chem. Phys.

Friday, September 23, 2016

Mesele's paper on "Removing the Barrier to the Calculation of Activation Energies" has been accepted for publication in the Journal of Chemical Physics.  In it, we showed how the activation energy for a chemical reaction can be calculated with essentially no additional work beyond that required to obtain the rate constant at a single temperature.  We showed how it can be implemented in multiple ways both classically and quantum mechanically.  We hope this will displace the standard approach of repeating calculations at multiple temperatures and calculating the activation energy from an Arrhenius plot.  

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