Research Themes
Our group has three areas of focus:
- Quantum chemical molecular dynamics under extreme conditions
- Studies of chemical reactions and molecular properties of nanomaterials and organic catalysts
- Development of computational methodologies for quantum chemical molecular dynamics simulations
In area a) we study at the atomic level the formation mechanism of fullerenes, metallofullerenes, nanotubes, peapods, and crystal structures, as well as corrosion and erosion processes at high temperatures. We can predict reliable reaction rate constants that are sought after in more coarse-grained simulations. In area b) we are computing thermodynamic and spectroscopic properties of nanomaterials and organic catalysts, and in area c) we are currently working on a parallel version of a variable partitioning ONIOM/MD code and related problems.