Junior Research Group Computational Molecular Physics

Research and projects

Current projects and research grants:

  • FWF Stand Alone Grant: P 30355
  • TWF Grant: 235015
  • WTZ: SK 06/2016

Highly energetic radiation (X-rays, ions, etc.) of biological tissue leads to the release of a large amount of secondary free low-energy electrons (LEEs). The interaction of these LEEs can lead (directly or indirectly) to damage of DNA which may result in improper repair, genetic transcription, mutation or apoptosis. In our group we want to develop a numerical multiscale approach aiming at a quantitative description of biologically relevant systems incorporating biomolecules, water, ions, drug constituent models and under the influence of various charge states simulating the presence of LEEs. The long-term goal is to carry out predictive-quality large-scale simulations of the variety of effects that LEEs can have on biological matter in the context of clinical cancer treamtents at the electronic structure level. Special attention is given to compounds used (or of potential use) in clinical radio-chemotherapy.


DNA and drug constituent models
DNA bases, DNA surrounded by water molecules and drug constituent models

Deoxyribonucleic acid (DNA) carries the genetic information in all living cells. It is a molecule composed of nucleobases (adenine, thymine, guanine and cytosine) and a sugar-phosphate backbone surrounded among others by water and small ions. Radiosensitizers such as 2-nitroimidazole make (cancer) cells more sensitive to radiation therapy whereas platinum-based antineo-plastic drugs cause crosslinking of DNA inhibiting DNA repair and synthesis. In addition, the latter are known to affect the effectiveness of radiation therapy either. 

System sizes covered in our group

The number of electrons in a molecular system determines which level of theory can be applied to study it. Post-Hartree Fock methods such a s coupled-cluster theory allow incorporation of a large amount of correlation energy yielding in accurate results. However, they are often only feasible for small systems. On the other hand, density functional theory (DFT) opens the possiblity to study larger systems while still considering the electrons in a certain manner.


Helium anions
(No. of electrons up to 7)


Helium anions are described properly by coupled cluster methods using very diffuse basis sets. The behaviour of various (anionic) helium species in helium droplets was investigated.


Fullerene clusters
(No. of electrons up to 4680)


For very large systems such as fullerne clusters, DFT can become computational too expensive. To capture the essential physics governing these systems we introduced approximate models.