Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …

Photosynthesis is a highly optimized process from which valuable lessons can be learned
about the operating principles in nature. Its primary steps involve energy transport operating …

Advancing organohalide perovskite solar cells requires understanding of carrier dynamics.
Electron–hole recombination is a particularly important process because it constitutes a …

Developed 25 years ago, Tully's fewest switches surface hopping (FSSH) has proven to be
the most popular approach for simulating quantum-classical dynamics in a broad variety of …

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 …

Charge transport in crystalline organic semiconductors is intrinsically limited by the
presence of large thermal molecular motions, which are a direct consequence of the weak …

A simple surface hopping method for nonadiabatic molecular dynamics is developed. The
method derives from a stochastic modeling of the time-dependent Schrödinger and master …

Nonadiabatic dynamics—nuclear motion evolving on multiple potential energy surfaces—
has captivated the interest of chemists for decades. Exciting advances in experimentation …