We use and develop modern theoretical tools to describe functional energy materials at the microscopic level. Our goal is to understand and predict electronic, optical, and dynamical properties in a wide range of complex materials systems. These include hybrid molecule-metal interfaces, halide perovskites, organic semiconductors, ion conductors, photocatalytically active molecules and more. To this end we combine quantum-mechanical methods, molecular dynamics, and state-of-the-art computational techniques, see research section.
Recent Group News
24.05.2023: David has been promoted to Associate Professor with a permanent W3 position (see here), many congratulations!
19.05.2023: We had a great time at our group retreat in Schliersee.
15.05.2023: Takeru Miyagawa joins us for his Ph.D. thesis. Welcome to the group, Takeru!
02.05.2023: The group would like to welcome a new M.Sc. student, Frederico Simões, as well as Simon Hackl who is joining us for his B.Sc. thesis.
27.03.2023: We warmly welcome Konstantin Gattinger, who is joining us for his B.Sc. thesis.
03.03.2023: Some of us attended a theoretical chemistry workshop in Austria, where we tasted the local cuisine during group dinner on the last evening.
03.02.2023: Late work of Christian and Shravan in collaboration with the Yaffe group, on static and dynamic disorder in FA-based perovskites, is published in J. Phys. Chem. Lett.
16.01.2023: We welcome Frederik Vonhoff in the group! He will work on his Ph.D. thesis with us.
Theory of Functional Energy Materials (TheoFEM) 
