Journal
CHEMICAL SOCIETY REVIEWS
Volume 46, Issue 24, Pages 7548-7596Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cs00602k
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Funding
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0015997]
- Doctoral Dissertation Fellowship (DDF) by University of Minnesota
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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.
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