Frank Neese

Prof. Frank Neese is the Managing Director of the Max Planck Institute for Coal Research and Honorary Professor at the University of Duisburg-Essen. His research focuses on molecular theory, quantum chemistry, and spectroscopy, with a strong emphasis on developing computational methods (e.g., the ORCA software) and their application to catalysis, electronic structure analysis, and transition metal systems. He holds numerous awards, including the Leibniz Prize and membership in prestigious academies.

Education: Ph.D. (1997) and Habilitation (2001) in Bioinorganic Chemistry from the University of Konstanz. Postdoc at Stanford University (1997–1999). Previously served as Director of the Max Planck Institute for Chemical Energy Conversion (2011–2017) and Full Professor at the University of Bonn (2006–2011).

Research interests include quantum chemical method development, computational studies of catalytic reactions (e.g., water oxidation in photosystem II), and advanced spectroscopic techniques like X-ray absorption/emission and Mößbauer spectroscopy. His ORCA software is widely used globally.

Key contributions span over 600 publications, including work on correlated wavefunction methods (DLPNO-CCSD(T)), molecular magnetism, and heterogeneous catalysis. Awards include the Coulson Lectureship (2016), Davidson Lectureship (2015), and Leopoldina membership (2013).

Grants and collaborations involve leadership in the Collaborative Research Centre TRR247 (catalysis) and international advisory roles (e.g., Faraday Discussions, GDCh committees). His lab hosts PhD students and postdocs in computational chemistry, spectroscopy, and materials science.