The zero-order regular approximation ZORA1–3 to the Dirac equation has been successfully
applied before4 to molecules in the variant where spin–orbit interaction was neglected …

During the last 20 years the end of the periodic table has been a subject of both
experimental and theoretical interest. Discovery of new elements and their long-lived …

The periodic table provides a deep unifying principle for understanding chemical behaviour
by relating the properties of different elements. For those belonging to the fifth and earlier …

The change in the electronic structure of Au n-clusters induced by the exchange of an Au
atom by hydrogen is studied using photoelectron spectroscopy. Au anion clusters react with …

We presentab initio calculations (generalized valence bond plus configuration interaction,
using relativistic effective core potentials) on the monopositive diatomic metal hydride ions of …

Møller-Plesset perturbation theory is developed to second order for a selection of Kramers-
restricted Dirac-Hartree-Fock closed-and open-shell reference wavefunctions. The open …

The quality of the pseudopotential approximation has been tested thoroughly by calculating
spectroscopic properties of the gold atom and ground state AuH for eight different effective …

The chemistry of element 113 is investigated by theoretical methods. The results of fully
relativistic calculations for (113) H and (113) F are compared with those derived by other …

An ab initio configuration interaction (CI) study including the spin–orbit coupling interaction
is carried out for the lowest 23 states of the bismuth hydride molecule by employing …

The spectroscopic properties, potential energycurves, dipole moments, and transition
moments of very heavy main-group molecules containing p-block elements have been the …