Theory Department

The research in the Theory Department focuses on a quantitative modeling of materials properties and functions, and in particular on processes in working catalysts and energy conversion devices. For this we advance and employ predictive-quality multiscale models, advanced data science techniques and machine learning, thereby straddling the frontiers of physics, chemistry, computing sciences, as well as materials science and engineering.

This department is currently being restructured. Please watch this space for updates.


Prof. Dr. Karsten Reuter is a new Director at the Fritz Haber Institute of the Max Planck Society in Berlin. Reuter previously held the position of Professor of Theoretical Chemistry at the Technical University of Munich and was Spokesperson for the „e-conversion“ Excellence Cluster, which is funded by the German Research Foundation (DFG). The distinguished scientist will take over the Department of Theory on the 1st of March part-time. He will be at the FHI full-time from the 1st of August. more

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