The exciton, an excited electron–hole pair bound by Coulomb attraction, plays a key role in
photophysics of organic molecules and drives practically important phenomena such as …

Intersystem crossing is a radiationless process that can take place in a molecule irradiated
by UV‐Vis light, thereby playing an important role in many environmental, biological and …

The development of highly effective photosensitizers (PSs) for photodynamic therapy
remains a great challenge at present. Most PSs rely on the heavy-atom effect or the spin …

A new versatile code based on Python scripts was developed to calculate spin–orbit
coupling (SOC) elements between singlet and triplet states. The code, named PySOC, is …

Ultralong organic phosphorescence holds great promise as an important approach for
optical materials and devices. Most of phosphorescent organic molecules with long lifetimes …

In this perspective, we present an overview of the determination of excited-state properties of
“real-life” dyes, and notably of their optical absorption and emission spectra, performed …

Trajectory-based fewest-switches surface-hop** (FSSH) dynamics simulations have
become a popular and reliable theoretical tool to simulate nonadiabatic photophysical and …

Triplet excited states (triplets) serve as key intermediates in critical technologies and
processes ranging from organic synthesis to biomedicine to molecular electronics …

The two-coordinate carbene–metal–amide complexes have attracted a great deal of
attention due to their remarkable thermally activated delayed fluorescence (TADF) …

Ab initio molecular dynamics simulations have been performed in order to investigate the
relaxation dynamics of uracil after UV excitation in gas phase. Intersystem crossing (ISC) …