During the past decade, the research field of computational X-ray spectroscopy has
witnessed an advancement triggered by the development of advanced synchrotron light …

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

Data augmentation is a widely used trick when training deep neural networks: in addition to
the original data, properly transformed data are also added to the training set. However, to …

The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …

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 …

Structural dynamics of water and its hydrogen-bonding networks play an important role in
enzyme function via the transport of protons, ions, and substrates. To gain insights into these …

Plasma wakefield accelerators use tabletop equipment to produce relativistic femtosecond
electron bunches. Optical and X-ray diagnostics have established that their charge …

The conversion of photon energy into other energetic forms in molecules is accompanied by
charge moving on ultrafast timescales. We directly observe the charge motion at a specific …

We present an extension of the equation-of-motion coupled-cluster singles and doubles
(EOM-CCSD) theory for computing X-ray L-edge spectra, both in the absorption (XAS) and …

We present a study on basis set effects in correlated calculations of core-level states. While it
is well recognised that the core-level states require using more extensive basis sets than …