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Mollenhauer, Doreen

Theoretical Chemistry, Material modelling, Modelling of Nanomaterials

The key research fields of the Theoretical Chemistry Group at Justus Liebig University Giessen are quantum chemical calculations and modelling of energy materials, nanomaterials as well as surface and interface phenomena. A better understanding of the nature of chemical bonds is of particular importance here. Methodologically, highly correlated wave-function based approaches, density functional theory with current dispersion corrections, ab initio molecular dynamic simulations, multiscale approaches and machine learning are used.



Prof. Dr. Doreen Mollenhauer

Institute of Physical Chemistry

Phone: +49-641-99-34560
Fax: +49-641-99-34509

Chemistry building, Heinrich-Buff-Ring 17, Room B 105


  • Energy Storage and Conversion
  • Catalysis
  • Sustainable Materials



  • Theoretical Methods


Classes of Materials:

  • Biomaterials
  • Solid Electrolytes / mixed Conductors
  • Carbon Materials
  • Nanomaterials
  • Organic Materials
  • Organic Molecules on Surfaces
  • Oxides