We review oxygen K-edge X-ray absorption spectra of both molecules and solids. We start
with an overview of the main experimental aspects of oxygen K-edge X-ray absorption …

We present a fully analytical implementation of the core–valence separation (CVS) scheme
for the equation-of-motion (EOM) coupled-cluster singles and doubles (CCSD) method for …

In quantum systems, coherent superpositions of electronic states evolve on ultrafast time
scales (few femtoseconds to attoseconds; 1 attosecond= 0.001 femtoseconds= 10− 18 …

The sudden removal of an inner shell electron from a molecule by photoionization generally
leads to the production of vibrationally excited cationic states. Recent experimental results …

Recent advances in X-ray sources have led to a renaissance in spectroscopic techniques in
the X-ray region. These techniques that involve the excitation of core electrons can provide …

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 …

We report calculations of core excitation energies and near-edge X-ray absorption fine
structure (NEXAFS) spectra computed with time-dependent density functional theory …

Based on an asymmetric Lanczos-chain subspace algorithm, damped coupled cluster linear
response functions have been implemented for the hierarchy of coupled cluster (CC) models …

Simulating response properties of molecules is crucial for interpreting experimental
spectroscopies and accelerating materials design. However, it remains a long-standing …

An explicitly time-dependent (TD) approach to equation-of-motion (EOM) coupled-cluster
theory with single and double excitations (CCSD) is implemented for simulating near-edge X …