Over the last few decades, the demand of polymeric structures with well‐defined features of
different size, dimension, and functionality has increased from various application areas …

The illumination of azobenzene molecules with UV/visible light efficiently converts the
molecules between trans and cis isomerization states. Isomerization is accompanied by a …

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 …

Photochemistry is a fascinating branch of chemistry that is concerned with molecules and
light. However, the importance of simulating light‐induced processes is reflected also in …

In this Perspective, we discuss recent advances made to evaluate from first-principles the
excited-state decay rate constants of organic fluorophores, focusing on the so-called static …

We review state-of-the-art nonadiabatic molecular dynamics methods, with focus on the
comparison of two general strategies: the “direct” one, in which the potential energy surfaces …

Radiationless transitions between electronic excited states in polyatomic molecules take
place through unavoided crossings of the potential energy surfaces with substantial non …

The strong coupling between molecules and photons in resonant cavities offers a new
toolbox to manipulate photochemical reactions. Although the quenching of photochemical …

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

Defining a theoretical model systematically delivering accurate ab initio predictions of the
fluorescence quantum yields of organic dyes is highly desirable for designing improved …