Theoretical Inorganic Chemistry

Molekylstrukturer

Condensed matter chemistry - how a molecule's properties are affected by its surroundings.

Our research within Theoretical Inorganic Chemistry

In our research, we are mainly interested in the chemistry of condensed matter - especially how a molecule's properties are affected by its (often dynamic) environment in solution, in a crystal, or on a crystalline surface. Water and ionic solutions. Metal oxides: Defects, dynamics, surface active sites and heterogeneous catalysis. Calculation of vibration spectra in solid materials and solutions. Basic research: Intermolecular interaction.

We specialize in computational materials chemistry. The focus of the research carried out in the Teoroo group (Theoretical Inorganic Chemistry) at Uppsala University is e-science for material chemistry, that is, molecules + materials + chemistry + computers + software. We develop multiscale models and methods to bring simulations closer to the complex, large-scale dynamical problems of the real world, in areas such as catalysis, nanochemistry, and hydration phenomena. The methods used in the group include combinations of ab initio and semi-empirical quantum mechanical methods, advanced (reactive) force fields, MD simulations and computational vibrational spectroscopy. We explore and explain physical and chemical phenomena involving metal oxide surfaces and nanoparticles, both under high vacuum and in more realistic environments, such as aqueous media. Water and water solutions themselves are also of particular interest to the group.

Contact

  • If you have any questions about our research, you are welcome to contact Prof. Kerst Hermansson.
  • Kersti Hermansson

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