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Welcome to the work group computational chemistry

Group picture
Photo: Thomas Körzdörfer

The research group “Computational Chemistry” at the University of Potsdam works on the development of electronic structure theory for materials used in organic electronics.

The relevance of organic electronic materials for opto- and nano-electronics has been growing enormously over the past decade. Typical challenges for electronic structure theory in this field are the prediction of molecular geometries in gas phase, thin films, surfaces, interfaces, and organic crystals, the calculation of optical and electronic properties such as absorption, fluorescence, Raman, and NMR spectra, ionization energies, electron affinities, band gaps, etc.