University of Barcelona

Theoretical Chemistry and Computational Modelling

Objectives and competences


  • To establish a European standard for studies focused on theoretical chemistry and computational modelling research.

  • To train experts in the use and development of computational techniques in molecular sciences, in order to work with new materials in the pharmaceutical, petrochemical and new materials industry.

  • To prepare students for doctoral programmes in chemistry, physics, life sciences or materials science.

  • To promote international mobility among research students.

  • To provide a high-level postgraduate qualification for students from a wide range of countries, including those outside of Europe.



  • Capacity to apply the knowledge acquired and to solve problems in new or relatively unknown environments within broader (or multidisciplinary) contexts related to the specific field of study.

  • Capacity to integrate knowledge and tackle the complexity of formulating judgements based on incomplete or limited information, taking due consideration of the social and ethical responsibilities involved in applying knowledge and making judgements.

  • Capacity to communicate knowledge and conclusions and the grounds on which they have been reached to specialist and non-specialist audiences in a clear and unambiguous manner.


  • Capacity to demonstrate knowledge and understanding of the essential facts, concepts, principles and theories related to the different areas of theoretical chemistry and computational modelling.

  • General understanding of the applications of theoretical chemistry and computational modelling in chemistry, biochemistry, materials science, astrophysics and catalysis.

  • Capacity to use the most common programming techniques in physics and chemistry and to understand the calculation tools that are key to these areas.