While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

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

The quintet triplet-pair state may be generated upon singlet fission and is a critical
intermediate that dictates the fate of excitons, which can be exploited for photovoltaics …

Efficient exciton transport is crucial to the application of organic semiconductors (OSCs) in
light-harvesting devices. While the physics of exciton transport in highly disordered media is …

The advent of pump-probe spectroscopy techniques paved the way to the exploration of
ultrafast dynamics of electrons and phonons in crystalline solids. Following photo-absorption …

Molecular assemblies featuring two-dimensionality have attracted increasing attention,
whereas such structures are difficult to construct simply relying on spontaneous molecular …

This work uses quantum chemistry calculations and machine learning to explore design
rules for singlet fission in a chemical space of four million indigoid derivatives. We identify …

Coherent phonon spectroscopy can provide microscopic insight into ultrafast lattice
dynamics and its coupling to other degrees of freedom under nonequilibrium conditions …

ABSTRACT A multitude of ultrafast photoinduced reactions in organic semiconductors are
governed by the close interplay between nuclear and electronic degrees of freedom. From …

Accurate predictions of electronic band gaps are key to the computational design of
functional materials with tailored optical and thermoelectric properties. While an accurate …