Frank Neese

Frank Neese is the Director and Managing Director (since 2024) of the Max-Planck-Institut für Kohlenforschung in Mülheim an der Ruhr, Germany, where he leads the Department of Molecular Theory and Spectroscopy. He holds honorary professorships at the University of Bonn (since 2013) and the University of Duisburg-Essen (since 2020), reflecting his strong academic affiliations. His research program bridges theoretical chemistry, quantum mechanics, and spectroscopy with applications in bioinorganic and materials chemistry.

Education:

• Diploma in Biology, University of Konstanz (1993)
• Ph.D. (Dr. rer. nat.), University of Konstanz (1997)
• Postdoctoral Research, Stanford University (1997–1999)
• Habilitation, Universität Konstanz (2001)

Frank Neese's research focuses on the development and application of advanced quantum chemical methods for understanding molecular electronic structures, particularly in transition metal complexes and metalloenzymes. His work emphasizes spectroscopic simulations (EPR, XAS, MCD, etc.) and reaction mechanisms in catalysis. He is renowned as the lead developer of the ORCA quantum chemistry software, a widely used tool in computational chemistry. His theoretical frameworks integrate density functional theory, wavefunction-based methods, and multiscale modeling to achieve high accuracy in predicting chemical properties.

The 15 most recent publications highlight a consistent trajectory in electronic structure theory, with strong emphasis on spectroscopy, transition metal chemistry, and method development. Key themes include double-hybrid functionals, spin-state energetics, spin-orbit coupling, and QM/MM modeling of biological systems. The interdisciplinary nature of his work spans chemistry, biochemistry, and materials science, often targeting challenges in catalysis and energy conversion.

Scientific Awards:

• Gottfried Wilhelm Leibniz Prize (2023)
• Humboldt Research Award
• ISACS Award
• Fellow of the Royal Society of Chemistry
• Member of the North Rhine-Westphalian Academy of Sciences
• Member of the Leopoldina

Neese has secured extensive third-party funding for his research, enabling a large, interdisciplinary team of scientists and students. He actively mentors PhD and postdoctoral researchers, fostering the next generation of theoretical chemists. His leadership extends to official functions in scientific societies and editorial roles in major chemistry journals. The ORCA development team, which he heads, is a central hub for innovation in computational chemistry software.

He leads a vibrant research group focused on method development and applications in molecular spectroscopy and reactivity. The team collaborates internationally and organizes the ORCA User Meeting, fostering a global community of users and developers in quantum chemistry.