Applying insight and data from rigorous atomistic

computations in the mesoscopic and macroscopic

realms enables a comprehensive understanding of

complex chemical processes such as catalytic

reactions.

Several applied catalysis examples are used to illustrate this.

• Formylation of ethylene by cobalt-based homogeneous catalyst

• Characterization of peptide-functionalized metal organic framework (MOF) enantioselective catalyst

• Long-range arrangements of surface Al vacancies at Al2Cu(001) surface

These studies are made possible by the integrated

modeling environment MedeA