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Issue 24, 2017
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Variational transition state theory: theoretical framework and recent developments

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Abstract

This article reviews the fundamentals of variational transition state theory (VTST), its recent theoretical development, and some modern applications. The theoretical methods reviewed here include multidimensional quantum mechanical tunneling, multistructural VTST (MS-VTST), multi-path VTST (MP-VTST), both reaction-path VTST (RP-VTST) and variable reaction coordinate VTST (VRC-VTST), system-specific quantum Rice–Ramsperger–Kassel theory (SS-QRRK) for predicting pressure-dependent rate constants, and VTST in the solid phase, liquid phase, and enzymes. We also provide some perspectives regarding the general applicability of VTST.

Graphical abstract: Variational transition state theory: theoretical framework and recent developments

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Publication details

The article was received on 14 Aug 2017 and first published on 22 Nov 2017


Article type: Review Article
DOI: 10.1039/C7CS00602K
Citation: Chem. Soc. Rev., 2017,46, 7548-7596
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    Variational transition state theory: theoretical framework and recent developments

    J. L. Bao and D. G. Truhlar, Chem. Soc. Rev., 2017, 46, 7548
    DOI: 10.1039/C7CS00602K

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