Matthias Scheffler

Prof. Dr. Matthias Scheffler is the Director of the Theory Department at the Fritz-Haber-Institut der Max-Planck-Gesellschaft. His research focuses on predictive multiscale modeling in catalysis and energy conversion, integrating electronic structure theory, kinetic Monte Carlo simulations, and machine learning. He leads a diverse team (25+ nationalities) exploring processes in catalysts and energy devices.

Research Interests: Computationally modeling materials properties, electrochemical interfaces, and energy conversion. Specializes in density-functional theory (DFT), ab initio methods, and data science for accelerating materials discovery. Current projects include understanding electron spillover effects in electrocatalysis and developing self-driving labs for catalysis research.

Recent Highlights: Pioneered the Automatic Process Explorer (APE) for atomic dynamics analysis, revealed quantum mechanical electron spillover in water interfaces, and secured funding renewal for the e-conversion Cluster of Excellence. Collaborates with institutions like TU Berlin, FZ Jülich, and Brown University.

Labs/Teams: Heads the Theory Department with subgroups like Light-Matter Interactions (Dr. Matthias Kick) and Machine Learning Interatomic Potentials (Dr. Hendrik Heenen). Hosts retreats and international collaborations, including EU-funded projects and Humboldt Professorships.