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.