Theoretical Chemistry


In the Theoretical Chemistry group, we explore innovative materials, with a particular emphasis on two-dimensional systems, for use in energy storage and generation, catalysis, isotope separation, and nano(opto)electronic devices. To achieve this, we utilize a range of quantum-mechanical techniques to analyze the structural, electronic, vibronic, and optical characteristics of materials


  • PD Dr. Agnieszka Beata Kuc
  • Ekin Esme Bas
  • Dario Calvani
  • Beatriz Costa Guedes
  • Johannes Günzl
  • Miroslav Polozij
  • Yingying Zhang

Research Topics


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