We present a current, up-to-date review of the surface hopping methodology for solving
nonadiabatic problems, 25 years after Tully published the fewest switches surface hopping …

Ultrafast energy transfer is used to transmit electronic excitation among the many molecules
in photosynthetic antenna complexes. Recent experiments and theories have highlighted …

The semiclassical (SC) initial value representation (IVR) provides a potentially practical way
for adding quantum mechanical effects to classical molecular dynamics (MD) simulations of …

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 …

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 …

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 …

Transition state theory (TST) has provided the qualitative picture of chemical reaction rates
for over sixty years. Recent theoretical developments, however, have made it possible to …

▪ Abstract This review focuses on time-dependent methods suitable for simulating the
quantum dynamics of processes in large clusters and condensed-phase environments. A …

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 …

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 …