Over the last few decades, conical intersections (CoIns) have grown from theoretical
curiosities into common mechanistic features of photochemical reactions, whose function is …

Light-driven phenomena in organic molecular aggregates underpin several mechanisms
relevant to optoelectronic applications. Modeling these processes is essential for aiding the …

Direct dynamics by mixed quantum-classical nonadiabatic methods is an important tool for
understanding processes involving multiple electronic states. Very often, the computational …

This review focuses on recent developments in the field of nonadiabatic molecular dynamics
(NA-MD), with particular attention given to condensed-matter systems. NA-MD simulations …

Neutral titanium oxide clusters of up to 1 nm in diameter (TiO2) n, with n< 10, are produced
in a laser vaporization source and subsequently ionized by a sequence of femtosecond …

We develop a new express methodology for modeling excited-state dynamics occurring in
dense manifolds of electronic states in atomistic systems. The approach leverages a …

Simulation of electronically nonadiabatic dynamics is an important tool for understanding the
mechanisms of photochemical and photophysical processes. Two contrasting methods in …

In order to study electron-transfer mediated chemical processes on a metal surface, one
requires not one but two potential energy surfaces (one ground state and one excited state) …

Excited state lifetimes of neutral Cr2O n (n< 5) clusters were measured using femtosecond
pump–probe spectroscopy. Density functional theory calculations reveal that the excited …

Boron compound BOMes2 containing an internal B− O bond undergoes highly efficient
photoisomerization, followed by sequential structural transformations, resulting in a rare …