We explore the utility of density-functional theory (DFT) in conjunction with the transition-
potential (TP) method to simulate x-ray-absorption spectra. Calculations on a set of small …

The calculation of absolute total cross sections requires accurate wave functions of the
photoelectron and of the initial and final states of the system. The essential information …

Interatomic (or intermolecular) Coulombic decay is a general, very efficient mode of decay of
inner valence vacancies in clusters. The physically appealing interpretation of such decays …

Following innervalence ionization of a cluster, the system can relax by electron emission, a
phenomenon called intermolecular Coulombic decay. This process is characterized by an …

The role of internal molecular degrees of freedom, such as rotation, has scarcely been
explored experimentally in low-energy collisions despite their significance to cold and …

Magnetron-sputtered carbon nitride thin films with different structures and compositions were
analyzed by X-ray and ultraviolet photoelectron spectroscopy (XPS and UPS), near-edge X …

A new computational technique is introduced for the ab initio calculation of the rates of
interatomic and intermolecular nonradiative decay processes occurring due to electronic …

A recently derived approximation scheme for the polarisation propagator has been applied
in a study of discrete K-shell excitations in N 2 and CO. The new scheme referred to as …

Near-edge x-ray-absorption fine-structure spectra of two fullerenes, C 60 and C 70, have
been simulated by means of density-functional theory techniques using ground-state Kohn …

Ionization of an atom X in an endohedral fullerene complex X@ C n can lead to a wealth of
nonradiative decay processes. These interatomic processes occur due to the correlation …