Quantum Chemistry

The Quantum Chemistry group works on method development, magnetic properties, organic photovoltaics, non orthogonal configuration interaction and valence bond theory. The group participates in the FOM Focus group 'Next Generatation Organic Photovoltaics' and contributes to the Modeling and Theory line in this group. This line focusses on the prediction of (material) properties from molecular structure using electronic structure methods, and on the prediction of the performance of the solar cell from material properties using an optoelectronic device model.

Relevant questions for a directed design of new photovoltaic materials are concerned with the relation between structure and photo-excitation, exciton mobility in polymers, electron/hole transfer in interfaces, and stability and durability. To answer these questions, state-of-the-art Density Functional Theory (DFT) and ab initio calculations will be performed. For interpretation of the results in terms of chemical concepts, Valence Bond theory will be used.