Over the last few decades, conical intersections (CoIns) have grown from theoretical
curiosities into common mechanistic features of photochemical reactions, whose function is …

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 …

We present the use of the recently developed square gradient minimization (SGM) algorithm
for excited-state orbital optimization to obtain spin-pure restricted open-shell Kohn–Sham …

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 …

Photoexcited molecular trajectories on potential energy surfaces (PESs) prior to
thermalization are intimately connected to the photochemical reaction outcome. The excited …

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 …

We report the development and benchmark of multireference algebraic diagrammatic
construction theory (MR-ADC) for the simulations of core-excited states and X-ray absorption …

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

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 …

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 …