We are a Research Group at the Universidad Autónoma Metropolitana. Our Lab studies,
by means of computational quantum chemistry and solid state physics, the chemical reactivity of pollutants
in order to control, degradate or remove them from the environment.
Electronic, and geometric properties of molecules and crystals are calculate using mainly the Density Functional Theory implemented in the codes ORCA for molecules, and VASP for crystals.
- Catalysis on small transition metal clusters.
- Adsorption of pollutants on mesoporous crystals (Zeolites, MOFS).
- Degradation of organic compounds using photosensible surfaces (TiO2).
- Metal Oxides surface characterization (Band Structure, DOS).
- Macromolecules simulations using clasical mechanics..
- Reaction mechanisms using Transition State Theory and Intrinsic Reaction Coordinate.