Decoherence is the tendency of a time-evolved reduced density matrix for a subsystem to
assume a form corresponding to a statistical ensemble of states rather than a coherent …

Many gas-phase chemical reactions proceed via reaction intermediates, supported by
potential wells. The characteristics of such complex-forming reactions differ drastically from …

This protocol is intended to provide chemists and physicists with a tool for predicting the
charge carrier mobilities of π-stacked systems such as organic semiconductors and the DNA …

We report a simple first-principles-based simulation model (combining quantum mechanics
with Marcus− Hush theory) that provides the quantitative structural relationships between …

It is essential to evaluate the role of Coriolis coupling effect in molecular reaction dynamics.
Here we consider Coriolis coupling effect in quantum reactive scattering calculations in the …

A parallel quantum electron and nuclei wave packet computer code, LZH-DICP, has been
developed to study laser-atom-molecule interaction in the nonperturbative regime with …

Nonadiabatic dynamics, which goes beyond the Born–Oppenheimer approximation, has
increasingly been shown to play an important role in chemical processes, particularly those …

Nonadiabatic transitions are one of the most important quantum mechanical phenomena in
chemical reaction dynamics. This is because the most interesting chemical and even …

Intermolecular hydrogen bonding, as an important site-specific interaction between
hydrogen donor and acceptor molecules both in the gas phase and in solution, plays a …

This Perspective addresses the use of coupled diabatic potential energy surfaces (PESs)
together with rigorous quantum dynamics in full or reduced dimensional coordinate spaces …