We specialize in Computational Materials Chemistry

The focus of the research done in the Teoroo (Theoretical Inorganic Chemistry) group at Uppsala University is e-science for materials chemistry, i.e. molecules + materials + chemistry + computers + software. We develop multi-scale models and methods to bring simulations closer to the complex, large-scale dynamical problems of the real world, in fields such as catalysis, nano-chemistry, and hydration phenomena. The methods used in the group include –combinations of– ab initio and semi-emprical 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 nano-particles, both under high vacuum and in more realistic environments, such as aqueous media. Water and aqueous solutions themselves are also of particular interest to the group.


Other highlights

Every year in June we arrange an international Multiscale Modelling meeting. Below are photos from previous meetings. The link to the 2021 meeting is here.