UAM Azcapotzalco · Computational quantum chemistry
Reactivity,
atom by atom.
We study the chemical reactivity of pollutants with quantum chemistry, in order to control, degrade or remove them from the environment.
Electronic and geometric properties of molecules and crystals are computed mainly with Density Functional Theory — ORCA for molecules, VASP for crystals.
Research interests
Catalysis on transition-metal clusters
Adsorption on zeolites & MOFs
Photocatalytic degradation (TiO2)
Metal oxides (DOS, band structure)
Macromolecules
Reaction mechanisms (TST, IRC)
Explore the lab
People, computing facilities, tutorials and graphic identity.
People
Professors, graduate and undergraduate students — the group behind the reactivity studies.
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Facilities
Computing cluster, servers and the scientific software available to the lab.
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Tutorials
ORCA, VASP, Gnuplot, Matplotlib and spectroscopy, step by step.
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Graphic Identity
Official logos and presentation templates, ready to download.
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