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 …

Metal oxide catalysts have numerous industrial applications. 1− 7 In addition, oxides
catalyze many important reactions whose conversion or selectivity is too low to be …

Density functional theory (DFT) is the most widely-used electronic structure approximation
across chemistry, physics, and materials science. Every year, thousands of papers report …

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 …

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 …

In previous work on the performance of multiconfigurational second-order perturbation
theory (CASPT2) in describing spin state energetics in first-row transition metal systems …

Spin-state energetics of transition metal complexes remain one of the most challenging
targets for electronic structure methods. Among single-reference wave function approaches …

Guided by the above motto (quotation), we review a broad range of issues lying at the
foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in …

Methane strongly adsorbs on the (110) surface of IrO2, a rutile-type metal dioxide. Its C–H
bond is facilely dissociated even below room temperature, as predicted in a few theoretical …