This article reviews the fundamentals of variational transition state theory (VTST), its recent
theoretical development, and some modern applications. The theoretical methods reviewed …

Understanding the mechanisms of chemical reactions, especially catalysis, has been an
important and active area of computational organic chemistry, and close collaborations …

This Perspective presents a personal overview of the current status of the theory of chemical
kinetics and mechanisms for complex processes. We attempt to assess the status of the field …

The existence of post-transition state bifurcations on potential energy surfaces for organic
and biological reaction mechanisms has been known for decades, but recently, new reports …

Reaction rates and product selectivity of kinetically controlled reactions are not always
sufficiently described by standard RRKM or TST theory. Reactions taking place on potential …

Selectivity in chemical reactions that form complex molecular architectures from simpler
precursors is usually rationalized by comparing competing transition-state structures that …

Many organic reactions are characterized by a complex mechanism with a variety of
transition states and intermediates of different chemical natures. Their correct and accurate …

Intramolecular vibrational energy redistribution (IVR) impacts the dynamics of reactions in a
profound way. Theoretical and experimental studies are increasingly indicating that …

The existence or otherwise of shallow local minima on potential energy surfaces might have
little consequence for our understanding of reaction mechanisms were it not for the fact that …

The regiochemistry of the nitration of toluene by NO2+ BF4–in dichloromethane is accurately
predicted from trajectories in explicit solvent. Simpler models and approaches based on …