Molecular dynamics calculation of activation volumes |
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| Authors: | Deglint Elna Martens Heather Edwards Essex Boon Nicholas Dance Paul Weinberg Noham |
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| Institution: | Department of Chemistry, University of the Fraser Valley, Abbotsford, BC V2S 7M8, Canada. |
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| Abstract: | 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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