Molecular dynamics calculation of activation volumes
文献情報
Elna Deglint, Heather Martens, Essex Edwards, Nicholas Boon, Paul Dance
We propose a novel approach toward calculating activation and reaction volumes based on MD simulations of reaction systems. The accuracy of the calculated volumes, verified by the comparison to the experimental data, is suitable for quantitative analysis of the experimental volumes of activations in terms of structural parameters of the corresponding transition states.
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