Azobenzenes are archetypal molecules that have a central role in fundamental and applied
research. Over the course of almost two centuries, the area of azobenzenes has witnessed …

Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …

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

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

Light-induced chemical processes are ubiquitous in nature and have widespread
technological applications. For example, photoisomerization can allow a drug with a photo …

We present the synthesis, photophysical properties, and biological application of nontoxic 3-
azo-conjugated BODIPY dyes as masked fluorescent biosensors of hypoxia-like conditions …

Photochemical reactions are widely modeled using the popular trajectory surface hopping
(TSH) method, an affordable mixed quantum-classical approximation to the full quantum …

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

In this work, we present the first implementation of coupled-trajectory Tully surface hopping
(CT-TSH) suitable for applications to molecular systems. We combine CT-TSH with the …

Light-driven molecular motors have generated considerable interest due to their potential
applications in material and biological systems. Recently, Greb and Lehn reported a new …