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Theory of Functional Energy Materials (TheoFEM)
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,
09.06.2023: Late paper from Berni with the Lupton group from Regensburg: preaggregation in single-molecule photocatalysis !