Project A6

Unified Density Functional Description of Bonding and Interactions at Inorganic/Organic Interfaces

Prof. Dr. Ralf Tonner

Universität Leipzig

Faculty of Chemistry and Mineralogy
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Phone: +49 341 97-36500
Email: ralf.tonner@uni-leipzig.de
Website: tonner-group.org

Expertise

Computational chemistry, density functional theory, surface chemistry, inorganic chemistry, chemical bonding, molecular crystals

University Education

2016 Habilitation, Theoretical Chemistry, Philipps-Universität Marburg, “Electronic Structure, Bonding and Reactivity in Functional Materials from a Quantum Chemical Perspective”, mentor: Prof. Robert Berger
2007 Doctoral degree in Chemistry (Dr. rer. nat.), Philipps-Universität Marburg, Dissertation on “Divalent Carbon(0)-Compounds: Quantum Chemical Studies of the Bonding and Reactivity of Carbodiphosphoranes and Analogues”, thesis advisor: Prof. G. Frenking
2003 Diploma degree in Chemistry (Dipl. Chem.), Philipps-Universität Marburg, thesis supervisor: Prof. G. Frenking
1998-03 Studies in Chemistry, Philipps-Universität Marburg and Auckland University/New Zealand

Professional Experience

2020- Professor (W3) for Theoretical Chemistry for Complex Materials at
Leipzig University
2020 Professor (W2) for Theoretical Chemistry, University of Regensburg,
declined call for professorship (W2) for Applied Quantum Chemistry and
Computational Chemistry, TU Chemnitz
2015 Visiting Assistant Professor, Stanford University (USA), Department
of Chemical Engineering
2010-20 Junior Research Group Leader Theoretical Surface Chemistry,
Philipps-Universität Marburg
2008-10 Postdoc, Centre for Theoretical Chemistry and Physics, Massey University, Auckland/New Zealand (Prof. P. Schwerdtfeger)
2004-07 Research Assistant, Chemistry Department, Philipps-Universität Marburg

Honours, Awards and other Proofs of Qualification

2016 “Hans G. A. Hellmann Prize for Theoretical Chemistry” of the working group on theoretical chemistry (AGTC)
2009 Feodor Lynen-Fellowship of the Alexander von Humboldt Foundation (2 yrs)
2008 Postdoctoral Fellowship of the DAAD (1 yr)

Selected Publications

  1. R. Tonner, F. Öxler, B. Neumüller, W. Petz, G. Frenking, Carbodiphosphoranes: The chemistry of divalent carbon(0), Angew. Chem. Int. Ed. 45, 8038 (2006).
  2. R. Tonner, Adsorption of Proline and Glycine on the TiO2(110) Surface: A Density Functional Theory Study, Chem. Phys. Chem 11, 1053 (2010).
  3. A. Stegmüller, R. Tonner, The β-hydrogen elimination mechanism in the absence of lowlying acceptor orbitals in EH2(t-C4H9) (E = N-Bi), Inorg. Chem. 54, 6363 (2015).
  4. M. Raupach, R. Tonner, A periodic Energy Decomposition Analysis (pEDA) method for the Investigation of Chemical Bonding in Extended Systems, J. Chem. Phys. 122, 044707 (2015).
  5. P. Rosenow, P. Jakob, R. Tonner, Electron-vibron coupling at metal-organic interfaces from theory and experiment, J. Phys. Chem. Lett. 7, 1422 (2016).
  6. A. Beyer, A. Stegmüller, J. O. Oelerich, K. Jandieri, K. Werner, G. Mette, W. Stolz, S. Baranovski, R. Tonner, K. Volz, Pyramidal Structure Formation at the Interface between III/V Semiconductors and Silicon, Chem. Mater. 28, 3265 (2016).
  7. L. Pecher, C. Schober, R. Tonner, Chemisorption of a Strained but Flexible Molecule: Cyclooctyne on Si(001), Chem. Eur. J. 23, 5459 (2017).
  8. L. Pecher, S. Laref, M. Raupach, R. Tonner, Ethers on Si(001): A prime example for the common ground between surface science and molecular organic chemistry, Angew. Chem. Int. Ed. 56, 15150 (2017).
  9. P. Rosenow, L. C. Bannow, E. W. Fischer, W. Stolz, K. Volz, S. W. Koch, R. Tonner, Ab initio calculations of the concentration dependent band gap reduction in dilute nitrides, Phys. Rev. B 97, 075201 (2018).
  10. L. Pecher, R. Tonner, Deriving bonding concepts for molecules, surfaces, and solids with energy decomposition analysis for extended systems, WIREs Comput. Mol. Sci. 9, e1401 (2019).