Materials science

The Network is a pioneer in the use of computational methods to research the properties of solid inorganic materials and molecular materials of technological interest, and of surfaces and nanostructures. We design and optimise catalysts and nanocatalysts for the improvement of industrial processes. We use simulation to evaluate and predict the creation of new materials and nanomaterials, polymers and synthetic materials.


The Network uses and develops bio- and cheminformatics tools for the discovery of new active compounds in drug design using methods of docking, molecular modelling and hybrid methods of quantum and classical mechanics. We simulate processes of enzyme catalysis for the design of new stable enzymes, for applications in biotechnology, biomedicine and industrial processes. We study protein-ligand interaction and enzyme reactions to assist in the design of more efficient enzyme inhibitors.


The Network contributes to research in atmospheric pollution using theoretical chemistry and simulation tools, applied to the dynamics of chemical reactions. We study how to optimise processes of selective adsorption of industrial gases on solid and liquid materials with a view to improving their uptake and reducing global emissions. We study the physiological properties and environmental toxicity of chemical, organic and nanomaterial substances.


The Network offers HPC resources for computing needs and an advisory service to optimise the performance of supercomputers and increase calculation efficiency time. We produce new algorithms to meet specific technical needs such as the prediction of structures, reaction mechanisms and the measurement of content, form and symmetry of objects. We provide solutions for organising and storing large volumes of data (BIG DATA) and implement analytical functions for data prediction.

Reference network in theoretical and computational chemistry

The Reference Network of R&D&I in Theoretical and Computational Chemistry (XRQTC) coordinates over 200 researchers from research groups acknowledged by the Government of Catalonia who work in this discipline in different Catalan universities, centres and research institutes. The XRQTC develops ideas and new projects in order to guarantee innovation, competitiveness and the transfer of the best results to the productive sector.

Ways of collaboration

The XRQTC offers both the public and private sector services of:
  • Scientific – technical advice
  • Project development
  • Training of personnel
Contact us! For further information:

European Master TCCM/Erasmus+

Theoretical Chemistry and Computational Modelling

Interuniversitary Master (UB-UPC)

Computational Modelling in Physics, Chemistry and Biochemistry


Official Master in Advanced Catalysis and Molecular Modelling

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17 Oct

Managing Chemistry Data

Dr. Carles Bo, Dr. Feliu Maseras and Dr. Núria Lopez, researchers of the Computational Department at the the Institute of Chemical Research of Catalonia (ICIQ), have recently written a Comment Article analysing the role of computational results database...