In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

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 …

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 …

Digital light processing (DLP) is a high‐resolution, high‐speed additive manufacturing
method that builds 3D parts by selectively curing photopolymerizable resins layer‐by‐layer …

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 …

The band shapes corresponding to both the absorption and emission spectra of a set of 20
representative conjugated molecules, including recently synthesized structures, have been …

The chiroptical properties of a series of carbo [n] helicenes (n= 4–10) were investigated by
the state-of-the-art approximate coupled cluster and density functional theory calculations …

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

We performed a theoretical analysis of the BIPS photochemical cycle using an extensive set
of forty hybrid functionals and taking into account a highly polar solvent (methanol). The …