The all-atomic full-dimensional-level simulations of nonadiabatic molecular dynamics
(NAMD) in large realistic systems has received high research interest in recent years …

Differences in entropies of competing transition states can direct kinetic selectivity.
Understanding and modeling such entropy differences at the molecular level is complicated …

Rh-catalyzed C–H insertion reactions to form β-lactones suffer from post-transition state
bifurcations, with the same transition states leading to ketones and ketenes via …

Theoretical investigations on chemical reactions allow us to understand the dynamics of the
possible pathways and identify new unexpected routes. Here, we develop a global …

In the quantum chemical approach, chemical reaction mechanisms are investigated based
on a potential energy surface (PES). Automated reaction path search methods enable us to …

In 1965, Woodward and Hoffmann proposed a theory to predict the stereochemistry of
electrocyclic reactions, which, after expansion and generalization, became known as the …

Abstract On June 1, 1965, RB Woodward and Roald Hoffmann published their third
communication in the Journal of the American Chemical Society in which they applied …

The concept of a potential energy surface (PES) is one of the most important concepts in
modern chemistry. A PES represents the relationship between the chemical system's energy …

Ab initio kinetic studies are important to understand and design novel chemical reactions.
While the Artificial Force Induced Reaction (AFIR) method provides a convenient and …

We report a comprehensive characterization of the vibrational mode-specific dynamics of the
OH−+ CH 3 I reaction. Quasi-classical trajectory simulations are performed at four different …