Research

Research Themes

Our group has three areas of focus:

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.

You can ask about our research here. Thank you.

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