Removing the barrier to the calculation of activation energies
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Issue Date
2016-10-06Author
Mesele, Oluwaseun O.
Thompson, Ward H.
Publisher
AIP Publishing
Type
Article
Article Version
Scholarly/refereed, publisher version
Rights
© AIP Publishing 2016
Metadata
Show full item recordAbstract
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.
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Citation
Mesele, O. O., & Thompson, W. H. (2016). Removing the barrier to the calculation of activation energies. The Journal of Chemical Physics, 145(13), 134107. doi:10.1063/1.4964284
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