The metal centres in metalloenzymes and molecular catalysts are responsible for the
rearrangement of atoms and electrons during complex chemical reactions, and they enable …

An overview of both experimental and theoretical results in the field of resonant scattering of
tunable soft and hard x-ray radiation is presented, with a main focus on the closely related …

Photocatalytic nitrogen fixation under ambient conditions is currently widely explored in an
attempt to develop a sustainable alternative for the Haber–Bosch process. In this work …

The non-equilibrium dynamics of electrons and nuclei govern the function of photoactive
materials. Disentangling these dynamics remains a critical goal for understanding …

Transition metal reactivity toward carbon–hydrogen (C–H) bonds hinges on the interplay of
electron donation and withdrawal at the metal center. Manipulating this reactivity in a …

Ultrafast optical pulses are an increasingly important tool for controlling quantum materials
and triggering novel photo-induced phase transitions. Understanding these dynamic …

Reliably identifying short-lived chemical reaction intermediates is crucial to elucidate
reaction mechanisms but becomes particularly challenging when multiple transient species …

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 …

We calculate resonant inelastic X-ray scattering spectra of pyrazine at the nitrogen K-edge in
the time domain including wavepacket dynamics in both the valence and core-excited state …

A scheme for simulations of resonant inelastic X-ray scattering (RIXS) cross-sections within
time-dependent density functional theory (TD-DFT) applying the restricted subspace …