The research profile of The Theoretical Inorganic Chemistry Group is fundamental condensed-matter chemistry (ionic and molecular solids, solutions and surfaces). We develop models and computer codes to describe chemical bonding and long-range interactions fast and accurately. We try to understand condensed matter by exploring how bonding and dynamics develop “from nano to infinite”. With mixes of QM and MD methods we address important problems in ionic solvation, surface chemistry, and vibrational spectroscopy.
Chemistry of Ceria & other catalytic oxides
Surface and defect chemistry of ionic materials: surface dynamics and catalysis.
Metal ions in solution
Structure, dynamics and bonding (e.g. H-bonding) in aqueous, non-aqueous and mixed ionic solutions. Also solid hydrates and hydroxides.
- MD simulation of metal ions in solution
- H-bonding and vibrational spectra
- Accurate force-fields for small molecules and ions
Method developments: Ab initio-based many-body force-fields. Embedded-cluster models. QM+MD+QM methods. Computational vibrational spectroscopy.