This review focuses on a recent class of path-integral-based methods for the simulation of
nonadiabatic dynamics in the condensed phase using only classical molecular dynamics …

Quantitative simulations of electronically nonadiabatic molecular processes require both
accurate dynamics algorithms and accurate electronic structure information. Direct …

Organic catalysts have the potential to carry out a wide range of otherwise thermally
inaccessible reactions via photoredox routes. Early demonstrated successes of organic …

To understand the influence of interchromophoric arrangements on photo-induced
processes and optical properties of aggregates, it is fundamental to assess the contribution …

We investigate the determination of electronic coupling between localized excitations (LEs)
and charge-transfer (CT) excitations based on many-body Green's functions theory in the …

Subsystem density-functional theory compiles a set of features that allow for efficiently
calculating properties of very large open-shell radical systems such as organic radical …

Due to their unique photophysical and electronic properties, pyrene and its analogues have
been the subject of extensive research in recent decades. The propensity of pyrene and its …

Dexter energy transfer and transport (DET) are of broad interest in energy science, and DET
rates depend on electronic couplings between donor and acceptor species. DET couplings …

Intermolecular interactions modulate the electro-optical properties of molecular materials
and the nature of low-lying exciton states. Molecular materials composed by oligoacenes …

Electron transfer at electrode interfaces to molecules in solution or at the electrode surface
plays a vital role in numerous technological processes. However, treating these processes …