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 …

Time-dependent density-functional theory (TDDFT) has become a well-established part of
the modern theoretical chemist's toolbox for treating electronic excited states. Yet, though …

Extensive Time-Dependent Density Functional Theory (TD-DFT) calculations have been
carried out in order to obtain a statistically meaningful analysis of the merits of a large …

Electronic excitation energies are determined using the CAM-B3LYP Coulomb-attenuated
functional [T. Yanai et al Chem. Phys. Lett. 393, 51 (2004)], together with a standard …

A detailed understanding of the properties of electronic excited states and the reaction
mechanisms that molecules undergo after light irradiation is a fundamental ingredient for …

The π→ π* transitions of more than 100 organic dyes from the major classes of
chromophores (quinones, diazo,...) have been investigated using a Time-Dependent …

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 …

We assessed the accuracy of the four members of the M06 family of functionals (M06-L,
M06, M06-2X, and M06-HF) for the prediction of electronic excitation energies of main-group …

Time-dependent density functional theory (TD-DFT) and DFT-based multireference
configuration interaction (DFT/MRCI) calculations are reported for a recently proposed …

Density functional theory incorporating hybrid exchange–correlation functionals has been
extraordinarily successful in providing accurate, computationally tractable treatments of …