The nitrogen cycle is an important part of the global biogeochemical cycle, while the human
activities have already caused a severe imbalance of the global nitrogen cycle. In this …

Free-electron lasers and high-harmonic-generation table-top systems are new sources of
extreme-ultraviolet to hard X-ray photons, providing ultrashort pulses that are intense …

The development of high-brilliance third-and fourth-generation light sources such as
synchrotrons and X-ray free-electron lasers (XFELs), the emergence of laboratory-based X …

The performance of several standard and popular approaches for calculating X-ray
absorption spectra at the carbon, nitrogen, and oxygen K-edges of 40 primarily organic …

Abstract The Hohenberg-Kohn theorem of density-functional theory establishes the
existence of a bijection between the ground-state electron density and the external potential …

The affordable, accurate, and generalizable prediction of spectroscopic observables plays a
key role in the analysis of increasingly complex experiments. In this article, we develop and …

Transient absorption UV pump X-ray probe spectroscopy has been established as a
versatile technique for the exploration of ultrafast photoinduced dynamics in valence-excited …

We formulate a one-center nonorthogonal configuration interaction singles (1C-NOCIS)
theory for the computation of core excited states of an initial singlet state with two unpaired …

Nuclear quantum phenomena beyond the Born–Oppenheimer approximation are known to
play an important role in a growing number of chemical and biological processes. While …

Cu–O2 structures play important roles in bioinorganic chemistry and enzyme catalysis,
where the bonding between the Cu and O2 parts serves as a fundamental research …