Abstract Version 5.0 of the ORCA quantum chemistry program suite was released in July
2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and …

This short update provides an overview of the capabilities that have been added to the
ORCA electronic structure package (version 4.0) since publication of the first article in 2012 …

Vanadium is a metal that receives increasing attention due to its possible toxicity and its
increased use in society, ie in high-grade steel and in vanadium redox-flow batteries …

The availability of X‐ray light sources with increased resolution and intensity has provided a
foundation for increasingly sophisticated experimental studies exploiting the spectroscopy of …

Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic
effects. We combine advances in orbital-optimized density functional theory (OO-DFT) with …

Nonaqueous Mg batteries can theoretically reach high energy density with cost-effective
materials, yet no such device to date has performance competitive with Li-ion technologies …

Titania-supported vanadia (VO x/TiO2) catalysts exhibit outstanding catalytic in a number of
selective oxidation and reduction processes. In spite of numerous investigations, the nature …

A complex containing a V–Al bond is described. This species can be prepared by either
transmetalation of a previously disclosed alumanylpotassium with Cp2VCl or photolytic …

X-ray absorption near-edge structure (XANES) spectroscopy is a powerful tool to reveal key
structural and electronic features of isolated catalytic sites, yet insights into the molecular …

In situ X-ray absorption spectroscopy (XAS) is a powerful technique for the investigation of
heterogeneous catalysts and electrocatalysts. The obtained XAS spectra are usually …