This review provides an overview of the different methods and computer codes that are used
to interpret 2p x-ray absorption spectra of 3d transition metal ions. We first introduce the …

In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …

X‐ray spectroscopy is one of the most powerful tools to access structure and properties of
matter in different states of aggregation as it allows to trace atomic and molecular energy …

The absolute-scale electronic energetics of liquid water and aqueous solutions, both in the
bulk and at associated interfaces, are the central determiners of water-based chemistry …

Accurate simulations of transient X-ray photoelectron spectra (XPS) provide unique
opportunities to bridge the gap between theory and experiment in understanding the …

We report on the effects of electron collision and indirect ionization processes, occurring at
photoexcitation and electron kinetic energies well below 30 eV, on the photoemission …

Relativistic multireference ab initio wave function calculations within the restricted active
space (RAS) framework were performed to calculate metal and ligand X-ray absorption …

Time-resolved photoelectron spectroscopy (TRPES) is a useful approach to elucidate the
coupled electronic-nuclear quantum dynamics underlying chemical processes, but has …

Chlorine K-edge X-ray absorption near edge structure (XANES) in actinideIV
hexachlorides,[AnCl6] 2−(An= Th–Pu), is calculated with relativistic multiconfiguration …

Multireference methods are known for their ability to accurately treat states of very different
nature in many molecular systems, facilitating high-quality simulations of a large variety of …