Issue 2, 2011

Molecular dynamics calculation of activation volumes

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.

Graphical abstract: Molecular dynamics calculation of activation volumes

Supplementary files

Article information

Article type
Communication
Submitted
23 Aug 2010
Accepted
22 Oct 2010
First published
12 Nov 2010

Phys. Chem. Chem. Phys., 2011,13, 438-440

Molecular dynamics calculation of activation volumes

E. Deglint, H. Martens, E. Edwards, N. Boon, P. Dance and N. Weinberg, Phys. Chem. Chem. Phys., 2011, 13, 438 DOI: 10.1039/C0CP01570A

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