Variational transition state theory: Theoretical framework and recent developments

Junwei Lucas Bao, Donald G. Truhlar

Research output: Contribution to journalReview articlepeer-review

93 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)7548-7596
Number of pages49
JournalChemical Society Reviews
Volume46
Issue number24
DOIs
StatePublished - Dec 21 2017

Bibliographical note

Funding Information:
Doctoral Dissertation Fellowship (DDF) provided by University of Minnesota.

Funding Information:
This work was supported in part by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0015997. J. L. Bao also acknowledges a

Publisher Copyright:
© 2017 The Royal Society of Chemistry.

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