Theoretical Chemistry

In our research we use density-functional methods to theoretically study complex problems in materials science, catalysis, and chemical bonding theory, with a special focus on systems containing transition metals. Recent examples deal with the electronic structure, spectroscopy, and scanning tunnelling microscopy simulations of metalloporphyrin adsorption on surfaces, the theoretical study of the photophysical properties of charge-transfer diads for solar-energy conversion, and investigations concerning the transport of electronic charge through single molecules embedded between gold contacts. Very recently, we have developed new density-functional methods to both accurately and efficiently describe excitations of core-electrons in large adsorbate systems.