Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is
unsurprising that coherence has deep connections with the most contemporary issues in …

Nonadiabatic transition dynamics lies at the core of many electron/hole transfer,
photoactivated, and vacuum field-coupled processes. About a century after Ehrenfest …

A molecular dynamics driver and surface hop** algorithm for nonadiabatic dynamics has
been implemented in a development version of the MNDO semiempirical electronic structure …

The path-integral molecular dynamics and centroid molecular dynamics methods have been
applied to investigate the behavior of liquid water at ambient conditions starting from a …

The properties of water play a central role in many phenomena of relevance to different
areas of science, including physics, chemistry, biology, geology, and climate research …

We report a new method for calculating the Wigner transform of the Boltzmann operator in
the canonical ensemble. The transform is accomplished by writing the Boltzmann operator in …

II. Molecular Systems A. Model Hamiltonian B. Observables of Interest C. Model Systems 1.
Model I: S2→ S1 Internal Conversion in Pyrazine 2. Model II: eC→ eB→ eX Internal …

Often quantum systems are not isolated and interactions with their environments must be
taken into account. In such open quantum systems these environmental interactions can …

▪ Abstract Quantum dissipation involves both energy relaxation and decoherence, leading
toward quantum thermal equilibrium. There are several theoretical prescriptions of quantum …

This paper presents the first application of semiclassical methodology to the calculation of
vibrational energy relaxation (VER) rate constants in condensed phase systems. The VER …