CRC/TRR 247
At the University of Duisburg-Essen and the Ruhr-University Bochum.
With Participation of: Max Planck Institute for Chemical Energy Conversion, Max-Planck-Institut für Kohlenforschung, and Fritz Haber Institute of the Max Planck Society
Principal Investigator Frank Neese
Prof. Dr. Frank Neese
Phone: +49 208 306 3656
E-Mail
Department for Molecular Theory and Spectroscopy
Max-Planck-Institut für Kohlenforschung
Project Area BB8: Multiscale Methods for Theoretical Spectroscopy of Oxide Surfaces under Electrochemical Conditions
The aim of project B8 is to develop and validate multi-method and multi-scale computational protocols that will be used to interpret the spectroscopic response of the real surface catalysts in greater detail.
> more about B8
Curriculum Vitae
Professional career
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2013 |
Honorary Professor (Theoretical Chemistry) at the University of Bonn, Germany |
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2011 |
Appointed director of the Max Planck Institute for Bioinorganic Chemistry, Mülheim an der Ruhr, Germany, renamed in 2012 in Max Planck Institute for Chemical Energy Conversion |
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2008-2011 |
Fellow of the Max Planck Society |
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2006-2011 |
Full Professor and Chair of Theoretical Chemistry at the University of Bonn, Germany |
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2001-2006 |
Group leader at the Max Planck Institute for Bioinorganic Chemistry, Mülheim an der Ruhr, Germany. |
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1999-2001 |
DFG Habilitation grant, Department of Biology, University of Konstanz, Germany |
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1997-1999 |
DFG postdoctoral fellow at the Stanford University, CA, USA |
Scientific education and dregrees
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2001 |
Habilitation in Bioinorganic and Theoretical Chemistry at University of Konstanz, Germany; |
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1997 |
Doctoral degree from the University of Konstanz, Germany (Prof. Kroneck) |
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1993-1997 |
Doctorate studies at University of Konstanz, Germany (Prof. Kroneck) |
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1993 |
Diploma degree from the University of Konstanz, Germany (Prof. Kroneck) |
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1987-1992 |
Studies of biology at University of Konstanz, Germany |
Awards and Scholarships
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2016 |
Coulson Lectureship, University of Georgia, Athens |
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2015 |
Davidson Lectureship, University of North Texas, Denton |
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2014 |
“Kohlenforschung Centennial Lectureship“, Max-Planck-Institut für Kohlenforschung, Germany |
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2013 |
“Jean Perrin Reader” for the year 2013 |
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2013 |
Schulich Lectureship, University of Haifa. Honorary member of the Israelian Society of Chemistry |
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2013 |
Election to the Leopoldina Nationale Akademie der Wissenschaften (Germany National Academy of Sciences) |
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2012 |
Election to the International Academy of Quantum Molecular Sciences |
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2010 |
Gottfried-Wilhelm Leibniz Award of the German Science Foundation |
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2010 |
McElvain Lecture, University of Wisconsin, Madison, USA |
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2009 |
Early Career Award of the International Society of Bioinorganic Chemistry |
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2008 |
Klung-Wilhelmy-Weberbank award for outstanding young German Chemists and Physicists |
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2008 |
First Chemist to be appointed as “Max Planck fellow” of the Max Planck Society |
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2007 |
Lise Meitner Lectureship for “Outstanding young German Scientists” from the Minerva Supercomputing Center, Hebrew University, Jerusalem, Israel |
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2005 |
Award of the Northrhine-Westfalia Academy of Sciences for outstanding contributions of younger scientists |
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2005 |
Hellmann Award of the German Theoretical Chemistry Society for the Development and Application of new Theoretical Methods |
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1997 |
Award of the Herbert Quandt Foundation for the best Ph.D. thesis in the Department of Biology at the University of Konstanz, Germany |
Positions and functions
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As of 2016 |
International Advisory Board for the Institute of Organic Chemistry and Biochemistry (IOCB) of the Czech Academy of Sciences in Prague |
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Since 2015 |
Associate Editor Inorg. Chem. |
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Since 2015 |
Advisory Board, Faraday Discussions (Royal Society of Chemistry) |
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Since 2014 |
Liebig-Denkmünze Award committee (GDCh - German Chemical Society) |
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Since 2013 |
Leopoldina Nationale Akademie der Wissenschaften (German Academy of Sciences) |
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Since 2013 |
Advisory board of Cluster of Excellence ‘Unifying concepts in catalysis’ |
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Since 2013 |
Advisory board of the German Society for Catalysis |
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Since 2013 |
Honorary member of the Israeli Chemical Society |
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Since 2012 |
Advisory board of Journal of Chemical Theory and Computation |
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Since 2012 |
International Academy of Quantum Molecular Science |
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2011 - 2014 |
Associate Editor PhysChemChemPhys |
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2009 - 2015 |
Head of the Hellmann Award committee (German Theoretical Chemical Society) |
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2007 - 2011 |
Editorial board of J. Biol. Inorg. Chem. |
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Since 2001 |
AG Theoretische Chemie (German Theoretical Chemical Society) |
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Since 2000 |
Deutsche Biophysikalische Gesellschaft (German Biophysical Society) |
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Since 2000 |
Gesellschaft Deutscher Chemiker (German Chemical Society) |
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Since 1995 |
Society for Biological Inorganic Chemistry |
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Since 1992 |
International EPR Society |
Selected Publications
- D. Maganas, A. Trunschke, R. Schlögl and F. Neese, A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry, Faraday Discussions, (2016) , DOI: 10.1039/C5FD00193E.
- D. G. Liakos and F. Neese, Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory. J. Chem. Theory Comput.,11, 4054‑4063, (2015).
- S. Sharma, K. Sivalingam, F. Neese, G. K. Chan, Low-energy spectrum of iron‑sulfur clusters directly from many-particle quantum mechanics, Nature. Chem., 10, 927-933, (2014).
- N. Cox, M. Retegan, F. Neese, D. A. Pantazis, A. Boussac and W. Lubitz, Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation Science, 345, 804-80 (2014)
- C. Riplinger and F. Neese, An efficient and near linear scaling pair natural orbital based local coupled cluster method, J.Chem. Phys., 138, 034106, (2013)
- C. Riplinger, B. Sandhoefer, A. Hansen and F. Neese, Natural triple excitations in local coupled cluster calculations with pair natural orbitals, J. Chem. Phys., 139, 134101, (2013)
- Roemelt, M.; Neese, F., Excited states of large lpen-lhell molecules: An efficient, general, and spin-adapted approach based on a Restricted Open-Shell ground state wave function. J Phys Chem A, 117 ,3069-3083 (2013).
- Petrenko, T.; Neese, F., Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model. Journal of Chemical Physics, 137, 234107 (2012).
- F. Neese, The ORCA program system. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2, 73-78 (2012).
- K. M. Lancaster, M. Roemelt, P. Ettenhuber, Y. Hu, M. W. Ribbe, F. Neese, U. Bergmann and S. DeBeer, X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor, Science, 2011, 334, 974-977, (2011).