We review the construction and use of complex potentials in reactive scattering and other
molecular collisions to calculate continuum quantities (such as state-to-state transition …

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 …

This book provides a detailed presentation of modern quantum theories for treating the
reaction dynamics of small molecular systems. Its main focus is on the recent development …

The time-dependent quantum wave packet approach has been improved and formulated to
treat the multiple surface problems and thus provided a new simple, yet a clear quantum …

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

Developments during the last two decades in nuclear motion theory made it possible to
obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of …

Abstract We introduce TheRate (THEoretical RATEs), a complete application program with a
graphical user interface (GUI) for calculating rate constants from first principles. It is based …

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 global potential energy surface for the H 2+ OH↔ H 2 O+ H reaction has been constructed
using the neural networks method based on∼ 17 000 ab initio energies calculated at …

A full-dimensional quantum dynamics simulation of a hydrogen atom reacting with methane
on an accurate ab initio potential energy surface is reported. Based on first-principles theory …