Theory Department

A new study led by the University of Bayreuth and our Institute´s Theory Department reveals that widely used computer simulations and artificial intelligence tools often make significant errors when predicting the properties of next-generation, high-performance materials. Published in the prestigious journal Advanced Materials, the research identifies the root of these inaccuracies and introduces new methods to overcome them. more

Prof. Karsten Reuter, Director of the Theory Department at the Fritz Haber Institute of the Max Planck Society and a leading catalysis expert, has been awarded one of the 66 prestigious ERC Synergy Grants for “MAGNESIS—Magnetically Enhanced Electrocatalysis,” together with Prof. Galán-Mascarós (ICIQ, Spain), Prof. Jeppe V. Lauritsen (Aarhus University, Denmark), and Prof. David Écija (IMDEA Nanoscience, Spain). Over the next six years, the €12 million project will uncover how magnetic fields can help to drive electrochemical reactions more efficiently—from studying what happens at the atomic level to testing complete devices such as fuel cells and electrolyzers. more

What happens when you pair sharp programming minds with complex quantum chemistry challenges? At the Fritz Haber Institute (FHI), that mix just produced something exciting: an interactive visualization platform that helps scientists see and manage how they improve simulations of electronic properties of materials. more

Four scientists from the Fritz Haber Institute attended the 74th Lindau Nobel Laureate Meeting in Chemistry, held from June 29 to July 4, 2025. The event featured 33 Nobel Laureates and over 600 young scientists worldwide. more

Researcher from the Fritz Haber Institute of the Max Planck Society (FHI) have recently contributed to the 8th African School on Electronic Structure Methods and Applications (ASESMA), held from June 9th to 20th, 2025, at the University of Ghana. more