The “Modelización y Diseño Molecular” research group, FQM 174, (founded in 1991) is now a computational chemistry and organic synthesis multidisciplinary group made up of researchers in the science fields such as computing, physics, chemical engineering, chemistry and pharmacy. It has a long history in the field of molecular modelling and theoretical chemistry, and since 2009, it has been developing a research line in organic synthesis.

The work group is orientated towards companies interested in theoretical design through computational methods for molecules, polymers, catalysts, drugs, nanostructures, etc., in addition to the synthesis of organic molecules and polymers.

The main lines of research are as follows:

- Theoretical study of molecules, reaction mechanisms and chemical-physical properties.

- Synthetic processes, with special emphasis on synthesis methods with low environmental impact (Green Chemistry).