Molecular dynamics calculation of activation volumes
作者： Elna Deglint , Heather Martens , Essex Edwards , Nicholas Boon , Paul Dance
DOI: 10.1039/C0CP01570A
关键词: Statistical physics 、 Experimental data 、 Molecular dynamics 、 Chemistry 、 Computational chemistry 、 Transition state 、 Quantitative analysis (chemistry) 、 Physical and Theoretical Chemistry 、 General Physics and Astronomy
摘要: We propose a novel approach toward calculating activation and reaction volumes based on MD simulations of systems. The accuracy the calculated volumes, verified by comparison to experimental data, is suitable for quantitative analysis activations in terms structural parameters corresponding transition states.
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