Griselda García

The main line of research is computational simulations of materials and among computational techniques molecular dynamics and density functional theory are applied. Current computational development makes possible to apply different theories to describe, characterize, and even predict material properties. Within the characterization of a material, we can describe its structural, elastic, vibrational, electronic, magnetic and optical properties. All these properties result from the interactions between the atoms that make up the material, which depend on the types of atoms and their relative positions. Generally, it is very good to have experimental information about the system that we are simulating because it allows us to know if what we are doing is correct.

We are currently studying the following systems:

* Ti-C-N: study of elastic properties as a function of concentration and temperature

* TiO2-Cu2O: study of nitrate reduction on cuprite-coated titania surfaces

* Ni-complexes: study of electronic, magnetic and optical properties of molecular magnets