Fritz-Haber-Institut der Max-Planck-Gesellschaft  

Department of Inorganic Chemistry

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Theory Support
Prof. Klaus Hermann
Research Groups:
Electronic Structure
Electron Microscopy
Theory Support
  Research Topics
  • Ab initio DFT cluster calculations on reactions at metal oxide surfaces, catalysis

  • Ab initio DFT simulation of spectroscopic data from free molecules and at surfaces

  • Surface Crystallography, program development for the NIST Surface Structure Database

  • DFT cluster calculations, code development of StoBe

  • Surface visualization, Balsac program development

  • LEED symmetry analysis, LEEDpat program development

  • Density functional theory (DFT), cluster models

  • Hartree-Fock-LCAO

  • MCSCF, Configuration Interaction

External collaborations
  • StoBe program code development
    Prof. Dr. Lars G.M. Pettersson,
    FYSIKUM, AlbaNova, Stockholm University, Stockholm (Sweden)

  • Surface Crystallography
    Prof. Dr. M. A. Van Hove,
    Hong Kong Baptist University (SAR, PR China),
    formerly CityU Hong Kong, UC Davis, and LBNL (USA)

Special Activities

Prof. Dr. Klaus Hermann
Phone: +49 (0)30 8413 4812
Fax: +49 (0)30 8413 5914, - 4401
Other Members of the Theory Support:
Dr. Chunsheng Guo
Dr. Lili Sun
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Address: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany    
Abteilung Anorganische Chemie - Direktor Prof. Dr. Robert Schlögl    
Tel: +49 30 8413 4404, Fax: +49 30 8413 4401, E-Mail: