In this tutorial review, we show how Time-Dependent Density Functional Theory (TD-DFT)
has become a popular tool for computing the signatures of electronically excited states, and …

Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …

Inhibition of TICT can significantly increase the brightness of fluorescent materials. Accurate
prediction of TICT is thus critical for the quantitative design of high‐performance …

Using TD-DFT, we performed simulations of the adiabatic energies of 40 fluorescent
molecules for which the experimental 0–0 energies in condensed phase are available. We …

A new index is defined with the aim of further exploring the metric of excited electronic states
in the framework of the time-dependent density functional theory. This descriptor, called Δ r …

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 …

With the aim of completing our previous efforts devoted to local and Rydberg transitions in
organic compounds, we provide a series of highly accurate vertical transition energies for …

The 0–0 energies of 80 medium and large molecules have been computed with a large
panel of theoretical formalisms. We have used an approach computationally tractable for …

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 …

Pyrene derivatives substituted at the 2-and 2, 7-positions are shown to display a set of
photophysical properties different from those of derivatives substituted at the 1-position. It …