Research Topics    Cover Articles    Research Collaborations    Research Funding

Research Topics

  • Development of new quantum-chemical methods for electronic ground and excited states, in particular in the field of Density Functional Theory (e.g. double-hybrid density functionals). The PWPB95 double hybrid developed together with Prof. Stefan Grimme is one of the most accurate functionals for general thermochemistry.
  • Understanding the role of London-dispersion effects (van-der-Waals forces) in noncovalently bound systems and in general thermochemical problems, incl. the accurate treatment of these forces with time-efficient methods.
  • The efficient treatment of electronic excited states (organic dyes, singlet-fission materials), incl. theoretical electronic circular dichroism spectroscopy
  • The development of thermochemical benchmarks to evaluate quantum-chemical methods
  • The efficient quantum-chemical treatment of biomolecular systems and quantum-refinement of biomolecular X-ray structures
  • General Computational Chemistry (Organic and Inorganic Chemistry)

Cover Articles

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Research Collaborations

Research collaborations (past and present) with experimental and theoretical groups:

Research Funding

We gratefully acknowledge present and past financial support, as well as support in the form of computational resources from the following organisations: