The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …

Studies on the structure and properties of complexes and crystals with halogen bonding
accompanied by different secondary non-covalent interactions are summarized. The signs of …

A procedure was developed to automatically generate auxiliary basis sets (ABSs) for use
with the resolution of the identity (RI) approximation, starting from a given orbital basis set …

We carried out an extensive survey of wave function and DFT methods to test their accuracy
on geometries and dissociation energies of halogen bonds (XB). For that purpose, we built …

Correlation consistent basis sets of double-ζ through quintuple-ζ quality for the alkali and
alkaline earth metals Li, Be, Na, and Mg have been developed, including the valence (cc-pV …

The ultrafast motion of electrons and holes after light-matter interaction is fundamental to a
broad range of chemical and biophysical processes. We advanced high-harmonic …

The current state of the art in wavefunction-based electronic structure methods is illustrated
via discussions of the most important effects incorporated into a selection of high-accuracy …

A halogen bond is a highly directional, non-covalent interaction between a halogen atom
and another electronegative atom. It arises due to the formation of a small region of positive …

Consistent basis sets of double‐and triple‐zeta valence with polarization quality for the fifth
period have been derived for periodic quantum‐chemical solid‐state calculations with the …

Coupled cluster and configuration interaction diagnostics have been examined in order to
assess the reliability of single reference quantum methods for a series of 3d transition metal …