Principal Investigator Christof Hättig

Prof. Dr. Christof Hättig

Phone: +49 234 32 28082

Personal Website

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.

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Curriculum Vitae

Professional career

Scientific education and dregrees

Awards and Scholarships

Positions and functions

Selected Publications

  1. 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).
  2. 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).
  3. 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).
  4. 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).
  5. 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).
  6. 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).
  7. J. Koßmann, C. Hättig, Investigation of Interstitial Hydrogen and related Defects in ZnO, Phys. Chem. Chem. Phys. 14, 16392-16399 (2012).
  8. 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).
  9. 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).
  10. C. Hättig, W. Klopper, A. Köhn, D. Tew, Explicitly correlated electrons in molecules, Chem. Rev. 112, 4-74 (2012).