Variational transition state theory: theoretical framework and recent developments

• Published in: Chemical Society reviews Vol. 46; no. 24; pp. 7548 - 7596
• Main Authors: Bao, Junwei Lucas, Truhlar, Donald G
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 11.12.2017
• Subjects: Chemistry; enzymes; liquids; Multidimensional methods; prediction; Quantum mechanics; Rate constants; Theory

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...