- Development of new theoretical and computational methods
- Mechanisms of chemical reactions
- Modeling of chemical, biological and epidemiological processes
- Spectroscopy and excited states
- Structure and properties of materials
- Structure, properties and molecular design
- Classical methods applied to fluids
- Chemometrics
Theoretical and computational chemistry is the discipline that uses quantum mechanics, classical mechanics, and statistical mechanics to explain the structures and dynamics of chemical systems and to correlate, understand, and predict their thermodynamic, kinetic, and electronic properties. This line of research also includes those investigations that address problems of structure, properties, energy, weak interactions, reaction mechanisms, spintronics, reaction rates, spectroscopy, luminescence, and the use of statistics and data analysis techniques to extract useful information from large volumes of data. The studies developed in this line may involve atoms, molecules, groups, surfaces, mass matter or biological systems, becoming a transversal point with all the other lines of research of the School of Chemical Sciences and Engineering and lines of other schools of the university. The main mission of this line of research lies in understanding matter in its different forms at a fundamental level.