Computational Chemistry and Physics / Theoretical Chemistry
- Accurate ab initio calculations on molecules including transition metals.
- Supramolecular systems: Fullerene crown ethers, complexes of porphyrins, encapsulated complexes.
- van der Waals systems.
- Organic reactions, reaction paths, catalysis.
- Solid state: Interactions and adsorption of small molecules on surfaces, magnetic nanostructures.
- Molecular logic gates, photoinduced charge transfer processes.
- Candidates for drugs. Photosensitizer candidates for photodynamic therapy.
