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). Currently, we focus on developing improved and more efficient time-dependent double-hybrids for excited states and we published the currently most accurate and robust TD-DFT methods for singlet-singlet and singlet-triplet excitations in organic molecules.
  • 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, organic luminescent solar concentrators), incl. theoretical electronic circular dichroism spectroscopy
  • The development of thermochemical benchmarks to evaluate quantum-chemical methods: the GMTKN24, GMTKN30, and GMTKN55 databases. GMTKN55 allowed us to carry out one of the largest DFT assessment studies. We also aim at closing the gap between the user community and us developers and provide advice on which methods to use, which to avoid, and which misconceptions in the field to be aware of.
  • The efficient quantum-chemical treatment of biomolecular systems and quantum-refinement of biomolecular X-ray structures.
  • General Computational Chemistry (Organic and Inorganic Chemistry) for applications, such as photovoltaics, fluorescent molecules, molecular switches.

Cover Articles (and cover features)



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:

  • The Australian Research Council (ARC): Discovery Early Career Research Award 2014 (DE140100550), Discovery Projects (DP180101413, DP230102664)