Molecular dynamics calculation of activation volumes.
نویسندگان
چکیده
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.
منابع مشابه
Molecular dynamics calculation of molecular volumes and volumes of activation.
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عنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 13 2 شماره
صفحات -
تاریخ انتشار 2011