My research is focused on chemical reactions involving charge transfer. Reactions of this kind are taking place in all electrochemical systems such as fuel cells and batteries, but they are also occuring in biological systems. We investigate the basic physics by applying computersimulations at the atomic scale. We treat the quantum nature of the electrons on the level of density functional theory. The goal of the research is two fold: To gain insight in the underlying physics and chemistry and on the same time to design new materials for e.g the electrodes in future fuel cells.