title: 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.
authors.affiliation: Department of Chemistry, University of the Fraser Valley, Abbotsford, BC V2S 7M8, Canada.
authors.forename: Elna
authors.initials: E
authors.lastname: Deglint
authors.forename: Heather
authors.initials: H
authors.lastname: Martens
authors.forename: Essex
authors.initials: E
authors.lastname: Edwards
authors.forename: Nicholas
authors.initials: N
authors.lastname: Boon
authors.forename: Paul
authors.initials: P
authors.lastname: Dance
authors.forename: Noham
authors.initials: N
authors.lastname: Weinberg