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

In this tutorial review, we focus on a multiscale method to compute the electronic absorption
line shape of molecular dyes embedded in a biological environment. To treat the coupling of …

To expand the QUEST database of highly accurate vertical transition energies, we consider
a series of large organic chromogens ubiquitous in dye chemistry, such as anthraquinone …

We present a general mixed quantum classical method that couples classical molecular
dynamics (MD) and vibronic models to compute the shape of electronic spectra of flexible …

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 …

The results of electronic and vibrational structure simulations are an invaluable support for
interpreting experimental absorption/emission spectra, which stimulates the development of …

For the computation of vibrationally resolved electronic spectra, various approaches can be
employed. Adiabatic approaches simulate vibronic transitions using harmonic potentials of …

The optical absorption spectrum of a perylene diimide (PDI) dye in acetonitrile solution is
simulated using the recently developed (J. Chem. Theory Comput. 2020, 16, 1215–1231) Ad …