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.
Bibliographical noteFunding Information:
Doctoral Dissertation Fellowship (DDF) provided by University of Minnesota.
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
© 2017 The Royal Society of Chemistry.