The review by Christianson, published in 2017 on the twentieth anniversary of the
emergence of the field, summarizes the foundational discoveries and key advances in …

The intrinsic reaction coordinate (IRC) approach has been used extensively in quantum
chemical analysis and prediction of the mechanism of chemical reactions. The IRC gives a …

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 …

In a direct dynamics simulation, the technologies of chemical dynamics and electronic
structure theory are coupled so that the potential energy, gradient, and Hessian required …

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

The interface for VENUS and NWChem, and the resulting software package for direct
dynamics simulations are described. The coupling of the two codes is considered to be a …

Non-statistical chemical dynamics are exemplified by disagreements with the transition state
(TS), RRKM and phase space theories of chemical kinetics and dynamics. The intrinsic …

Most chemical transformations (reactions or conformational changes) that are of interest to
researchers have many degrees of freedom, usually too many to visualize without reducing …

Terpene cyclases are responsible for the initial cyclization cascade in the multistep
synthesis of more than 60 000 known natural products. This abundance of compounds is …

This review describes unexpected dynamical behaviors of rearranging carbocations and the
modern computational methods used to elucidate these aspects of reaction mechanisms …