X-ray absorption (XA) spectroscopy is an essential experimental tool to investigate the local
structure of liquid water. Interpretation of the experiment poses a significant challenge and …

Excitation of iron pentacarbonyl [Fe (CO) 5], a prototypical photocatalyst, at 266 nm causes
the sequential loss of two CO ligands in the gas phase, creating catalytically active …

Artificial photosynthesis is an attractive strategy for converting solar energy into fuels, largely
because the Earth receives enough solar energy in one hour to meet humanity's energy …

The structure and dynamics of liquid water continue to be debated, with insight provided by,
among others, X-ray emission spectroscopy (XES), which shows a split in the high-energy …

The simplest response theory methods for computing vertical excitation spectra in
condensed-phase are configuration interaction with single excitations (CIS) and linear …

Methods for computing X-ray absorption spectra based on a constrained core hole (possibly
containing a fractional electron) are examined. These methods are based on Slater's …

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 …

In local hybrid functionals (LHs), a local mixing function (LMF) determines the position‐
dependent exact‐exchange admixture. We report new LHs that focus on an improvement of …

In typical carbonyl-containing molecules, bond dissociation events follow initial excitation to
nπ C═ O* states. However, in acetyl iodide, the iodine atom gives rise to electronic states …

A newly parameterized combined density functional theory and multi-reference configuration
interaction (DFT/MRCI) Hamiltonian, termed core-valence separation (CVS)-QE12, is …