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 …

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

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 …

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 …

Striving to define very accurate vertical transition energies, we perform both high-level
coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction …

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

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 …

Electrons are the workhorses of solar energy conversion. Conversion of the energy of light to
electricity in photovoltaics, or to energy-rich molecules (solar fuel) through photocatalytic …

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 …

This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for
electronic structure calculations in chemical physics. This theory is in widespread use for …