Hydrogen-bonding at metal and metaloxide surfaces

Hydrogen bonding determine the structure at liquid-surface interfaces. 2-dimensional ice-structures derived from ab initio simulations can be linked to scanning tunneling microscopy.

Through ab initio simulations, the dynamics in complex systems can be studied without prior parametrization of a force field, which is a necessary requirement for modelling dissociative adsorption.

The theoretical spectrum simulations in combination with well characterized model systems created in surface science experiments have been essential for the interpretation of x-ray spectroscopies. The adsorbate H-bonding in the ordered mono-layer of glycinate on Copper[110] has been studied as well as water adsorption on surfaces.