Florian Libisch simulates large-scale nanostructures with a focus on defects and strain and their application to materials for energy conversion technologies. He develops and applies multi-scale models that combine highly-accurate atomistic modeling with density functional theory or quantum chemistry approaches with effective large-scale tight-binding or machinelearning models handling millions of atoms. The group pioneered the development of embedding approaches for surface catalysis. A further research topic is the description of heterostructures such as moire supercells with emphasis on the interplay between quantum mechanical quantization and finite size effects and external driving fields . An important role in all these studies is played by the continuous development of novel methods and computational tools as well as developing model systems.