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

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

Two-dimensional (2D) materials exhibit a range of extraordinary electronic, optical, and
mechanical properties different from their bulk counterparts with potential applications for 2D …

In our previous work [J. Chem. Theory Comput. 2013, 9, 4959], we introduced the PYXAID
program, developed for the purpose of performing nonadiabatic molecular dynamics …

The coupled interactions among the fundamental carriers of charge, heat, and
electromagnetic fields at interfaces and boundaries give rise to energetic processes that …

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

Conspectus Rapid, far-from-equilibrium processes involving excitation of electronic,
vibrational, spin, photon, topological, and other degrees of freedom form the basis of modern …

As the world's population increases and substantial industrial growth continues, the energy
demands of society increase rapidly. Although the earth's oil, natural gas, and coal deposits …

Photoinduced nonequilibrium processes in nanoscale materials play key roles in
photovoltaic and photocatalytic applications. This review summarizes recent theoretical …

In this paper the authors address the problem of internal consistency in trajectory surface
hop** methods, ie, the requirement that the fraction of trajectories running on each …