A01

The aim of the project is to provide a theoretical understanding of how molecular, surface, and bulk environments affect the electronic, magnetic, and catalytic properties of Fe. To achieve this, we will advance a microscopic modeling framework combining Density Functional Theory, projective Wannier functions, downfolding techniques, effective models, and many-body methods—essential for capturing Fe’s correlated behavior. Our approach focuses on two key areas: first-principles-based modeling of Fe-based catalysts, and method development bridging molecular and solid-state descriptions.