Luminescent small, all‐organic molecules are of tremendous interest in materials and life
science applications. Nevertheless, targeted design requires a basic understanding of the …

Conspectus According to Kasha's rule, the emission of a photon in a molecular system
always comes from the lowest excited state. A corollary of this rule (ie, the Kasha–Vavilov …

We introduce FCclasses3, a code to carry out vibronic simulations of electronic spectra and
nonradiative rates, based on the harmonic approximation. Key new features are …

One recent proposal for designing state-of-the-art emissive materials in organic light-
emitting diodes (OLEDs) is the principle of thermally activated delayed fluorescence (TADF) …

The simulations of spectroscopy and quantum dynamics are of vital importance to the
understanding of the electronic processes in complex systems, including the …

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 …

Conventional materials discovery is a laborious and time‐consuming process that can take
decades from initial conception of the material to commercialization. Recent developments …

The development of functional organic fluorescent materials calls for fast and accurate
predictions of photophysical parameters for processes such as high-throughput virtual …

The from-first-principles calculation of fluorescence quantum yields (FQYs) and lifetimes of
organic dyes remains very challenging. In this article, we extensively test the machinery to …

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