Driven by growing concerns for environmental and energy issues, interest in semiconductor-
based heterogeneous photocatalysis has increased considerably over the last decades …

Gold is an element whose unique properties are strongly influenced by relativistic effects. A
large body of appropriate calculations now exists and its main conclusions are summarized …

Analysis of electron wavefunction is a key component of quantum chemistry investigations
and is indispensable for the practical research of many chemical problems. After more than …

Electronegativity is a key property of the elements. Being useful in rationalizing stability,
structure and properties of molecules and solids, it has shaped much of the thinking in the …

We present an ab initio correlated approach to study molecules that interact strongly with
quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory …

Intermolecular bonds are weak compared to covalent bonds, but they are strong enough to
influence the properties of large molecular systems. In this work, we investigate how strong …

We investigate the prototypical interface between organohalide perovskites and TiO2 by first-
principles electronic structure calculations. The investigated heterointerface is …

The CO stretching response upon coordination to a metal M to form [(L) nM (CO)] m
complexes (L is an auxiliary ligand) is investigated in relation to the σ donation and π back …

We report a thorough theoretical and computational investigation of the effect of dye
adsorption on the TiO2 conduction band energy in dye-sensitized solar cells that is aimed at …

Hole interactions are known by different names depending on the key atom of the bond
(halogen bond, chalcogen bond, hydrogen bond, etc.), and the geometry of the interaction (σ …