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 Christof Hättig
Prof. Dr. Christof Hättig
Phone: +49 234 32 28082
E-Mail
Theoretical Chemistry
Faculty of Chemistry and Biochemistry
Ruhr-University Bochum
Project Area AA5: Quantum Chemical Investigation of Catalytic Cy- cles on Transition Metal Oxides
Project A5 performs quantum chemical electronic and molecular structure calculations to provide additional insights into reaction mechanisms. Density functional theory in combination with modern toolboxes for searching and optimizing reaction pathways and transition states.
> more about A5
Curriculum Vitae
Professional career
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Since 2006 |
Professor for Theoretical Chemistry at the Ruhr-Universität Bochum |
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2000-2006 |
Head of an independent research group (Nachwuchsgruppenleiter), at the Institute of Nanotechnology, Forschungszentrum Karlruhe |
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1999-2000 |
Scientific researcher at the Institute of Nanotechnology, Forschungszentrum Karlsruhe |
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1997-1999 |
Forskningsadjunkt (Assistant research professor) at the Chemistry Department, Aarhus University, Denmark |
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1996-1997 |
Postdoctoral researcher at the Chemistry Department, Aarhus University, Denmark, with Prof. Dr. P. Jørgensen. |
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1995-1996 |
Postdoctoral researcher at the Department of Physical and Theoretical Chemistry Rheinische Friedrich-Wilhelms-Universität Bonn with Prof. B. Heß |
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1992-1995 |
Scientific co-worker in course of doctoral studies at the Institute of Physical and Theoretical Chemistry of the Rheinische Friedrich-Wilhelms-Universität Bonn with Prof. B. Heß |
Scientific education and dregrees
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2013 |
Habilitation in Theoretical Chemistry at Universität Karlsruhe (TH) |
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1995 |
Doctoral degree from the Rheinische Friedrich-Wilhelms-Universität Bonn |
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1992-1995 |
Doctorate studies at the Insititute of Physical and Theoretical Chemisty of the Rheinische Friedrich-Wilhelms-Universität Bonn, Germany (Prof. B. Heß) |
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1992 |
Diploma degree from the Rheinische Friedrich-Wilhelms-Universität Bonn (Prof. B. Heß) |
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1987-1992 |
Studies of chemistry at Rheinische Friedrich-Wilhelms-Universität Bonn |
Awards and Scholarships
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2004 |
Hans G. A. Hellmann Award of the Arbeitsgemeinschaft Theoretische Chemie |
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2000-2003 |
Promotional program for Excellent Young Academics in Science and Engeneering of the Forschungszentrum Karlsruhe |
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1997-1999 |
Marie Curie Fellowship of the European Union |
Positions and functions
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Since 2012 |
Member of the RESOLV cluster of excellence (DFG EXC 1069) |
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2010-2015 |
Scientific coordinator of the TURBOMOLE GmbH |
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Since 2007 |
Founding member and shareholder of the TURBOMOLE GmbH |
Selected Publications
- D. Hrsak, A. Marefat Khah, O. Christiansen, C. Hättig, Polarizable Embedded RI-CC2 Method for Two-photon Absorption Calculations, J. Chem. Theory Comput. 11, 3669-3678 (2015).
- G. Schmitz, C. Hättig, On the accuracy of explicitly correlated local PNO-CCSD(T), J. Chem. Theory Comput. DOI: 10.1021/acs.jctc.7b00180 (2017).
- L. Grimmelsmann, A. Marefat Khas, C. Spies, C. Hättig, P. Nuernbeger, Ultrafast Dynamics of a Triazene: Excited-State Pathways and the Impact of Binding to the Minor Groove of DNA and Further Biomolecular Systems, J. Phys. Chem. Lett 8, 1986-1992 (2017).
- P. Okrasinski, Z. Latajka, C. Hättig, Theoretical Study of Noncovalent Interactions in the Carbon Nanotube-Formic Acid Dimer System, J. Phys. Chem. C. 118, 4483-4488 (2014).
- G. Schmitz, C. Hättig, Explicitly correlated PNO-MP2 and PNO-CCSD and its application to the S66 set and large molecular systems, Phys. Chem. Chem. Phys. 16, 22167-22178 (2014).
- D. Stodt, H. Noei, C. Hättig, Y. Wang, A combined experimental and computational study on the adsorption and reactions of NO on rutil TiO2 Phys. Chem. Chem. Phys. 15, 466-472 (2013).
- J. Koßmann, C. Hättig, Investigation of Interstitial Hydrogen and related Defects in ZnO, Phys. Chem. Chem. Phys. 14, 16392-16399 (2012).
- J. Koßmann, G. Roßmüller, C. Hättig, Prediction of Vibrational Frequencies of Possible Intermediates and Side Products oft he Methanol Synthesis on ZnO(000-1) by Ab Initio Calculations, J. Chem. Phys. 136, 034706 (2012).
- N. O. C. Winter, N. K. Graf, S. Leutwyler, C. Hättig, Benchmarks for 0-0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas phase data, Phys. Chem. Chem. Phys. 15, 6623-6630 (2012).
- C. Hättig, W. Klopper, A. Köhn, D. Tew, Explicitly correlated electrons in molecules, Chem. Rev. 112, 4-74 (2012).