Since two decades, time‐dependent density functional theory (TD‐DFT) has been in the
limelight due to its noteworthy efficiency. Indeed, in many cases, TD‐DFT provides accurate …

In this tutorial review, we present some effective methodologies available for the simulation
of vibrational and vibrationally resolved electronic spectra of medium‐to‐large molecules …

The authors extend their recent method for the computation of vibrationally resolved optical
spectra of large molecules, including both the Duschinsky rotation and the effect of finite …

The calculation of the vibrational structure associated to electronic spectra in large
molecules requires a Taylor expansion of the initial and final state potential energy surface …

An effective time-independent approach to compute vibrationally resolved optical spectra
from first principles is generalized toward the computation of one-photon electronic spectra …

A general method for the simulation of absorption (ABS) and fluorescence band shapes,
resonance-Raman (rR) spectra, and excitation profiles based on the time-dependent theory …

In this work we carefully investigate the relationship between computed data and
experimental electronic spectra. To that end, we compare both vertical transition energies …

This review provides the fundamental theoretical tools for the development of a complete
wave‐function formalism for the study of time‐evolution of chemico‐physical systems at finite …

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 …