Theoretical Inorganic Chemistry Group

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.

ceria_no_120x100Chemistry of Ceria & other catalytic oxides
Surface and defect chemistry of ionic materials: surface dynamics and catalysis.

          • Surface and bulk dynamics
          • Surface chemistry
          • Point defects.

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motionblurMetal 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
          • Accurate force-fields for small molecules and ions
          • H-bonding and vibrational spectra

embeddning_sphere_128x100Method Development
Method developments: Ab initio-based many-body force-fields. Embedded-cluster models. QM+MD+QM methods. Computational vibrational spectroscopy.

          • Ab initio-based force fields
          • MD+QM for solutions and surfaces
          • QM/MM-embedding for surfaces and solutions

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