Theory Department

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.

Recent publications


27.10. 15 MCPUh granted on JUWELS for Wenbin and Haobo! Congrats and crunch crunch!
24.10. Another ACS Catal. accepted! Congratulations, Martin and Mie!
22.09. Phys. Rev. Lett. for Jakob, Yonghyuk, Carsten and our friends from Vienna! Huurrraayy!!
17.09. We proudly present our latest doctor: Dr. Patrick Gütlein
17.09. Haobo makes it into ACS Catalysis. Well done!
08.09.  Check out our latest publication in Nature Catalysis and the corresponding press release! Congratulations to Mie, Nico and our friends from Innsbruck.
01.09. Our group goes life at the new location, the Fritz-Haber-Institut der Max-Planck-Gesellschaft!

Theory Department News

Scientists from the University of Innsbruck and the Theory Department of the Fritz-Haber-Institute find highly dynamic structural changes at the surface of working Copper electrocatalysts. These changes turn out to be key to the high performance and could be a design target for future improved catalysts. more

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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