Dye-sensitized solar cells (DSCs) are celebrating their 30th birthday and they are attracting
a wealth of research efforts aimed at unleashing their full potential. In recent years, DSCs …

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 …

Luminescent complexes of heavy metals such as iridium, platinum, and ruthenium play an
important role in photocatalysis and energy conversion applications as well as organic light …

A thorough energy benchmark study of various density functionals (DFs) is carried out with
the new GMTKN30 database for general main group thermochemistry, kinetics and …

This article outlines theory and practice of the comparison of calculated and experimental
electronic circular dichroism (ECD) curves to determine the absolute configuration of chiral …

Carbon nanodots (CNDs) are the latest and most shining rising stars among
photoluminescent (PL) nanomaterials. These carbon-based surface-passivated …

Conspectus As one of the most fundamental processes, excited-state proton transfer (ESPT)
plays a major role in both chemical and biological systems. In the past several decades …

With the aim of defining the spatial extent associated to an electronic transition, of particular
relevance in the case of charge-transfer (CT) excitations, a new index, evaluated only from …

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 …

Quantum‐mechanical calculations of chiroptical properties have rapidly become the most
popular method for assigning absolute configurations (AC) of organic compounds, including …