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Doctoral Programme in Theoretical Chemistry and Computational Modelling

Basic competencies:

  1. Systematic understanding of a field of study and mastery of the skills and methods of research associated with that field.
  2. Ability to conceive, design or create, implement and adopt a substantial process of research or creation.
  3. Ability to contribute to the expansion of the frontiers of knowledge through original research.
  4. Ability to carry out a critical and assessment analysis and synthesis of new and complex ideas.
  5. Ability to communicate with the academic and scientific community and society in general about their areas of knowledge in the ways and languages commonly used in the international scientific community.
  6. The ability to promote in academic and professional contexts, scientific, technological, social, artistic or cultural advances in a knowledge-based society.

Personal abilities and skills:

  1. Knowing how to navigate in contexts where there is little specific information.
  2. Finding the key questions that must be answered to solve a complex problem.
  3. Designing, creating, developing and launching new and innovative projects in their field of knowledge.
  4. Working both in team and independently in an international or multidisciplinary context.
  5. Integrating knowledge, handling complexity, and making judgments with limited information.
  6. The criticism and intellectual defence of solutions.

General and specific competencies:

When completing the studies corresponding to the training period and to the research period, the students:


  1. They will have shown a systematic understanding of the methodology used in Theoretical Chemistry and the mastering of the skills and research methods related to simulation in Chemistry.
  2. They will have made a contribution through an original research which will extend the frontiers of knowledge in simulation in Chemistry, developing a substantial corpus that deserves, at least partly, the referenced publication at national or international level.
  3.   They will be able to carry out a critical analysis of the methodologies used and of the results obtained as well as of the assessment and synthesis of new an complex ideas.
  4. They will be able to conceive, to design and to implement and to adopt a substantial process of research with academic seriousness and scientific rigour.
  5. They will know how to communicate with their colleagues in the field of Chemistry, or other fields related, both at experimental and theoretical level, with the academic community on the whole
  6. and with society in general, about the predictions developed or about the rationalisation of experimental evidences using methods of Theoretical Chemistry.
  7. They will be able to promote in professional contexts, the technological, social and culture advances within a knowledge-based society and on the respect for: fundamental rights, and gender equality rights,  equality of opportunities and universal accessibility principles of people with disabilities and c) the specific values of a culture of peace and of democratic values.
  8. They will have a global view of the different applications of Theoretical Chemistry in Biochemical Chemistry, Material Sciences, Astrophysics and Catalysis. The inter-university nature of the doctoral programme allow students to know the different groups who work in these fields in Spain.

The doctoral programme aims to prepare experts in the use and development of computational techniques with applications to diverse fields, ranging from chemical reactivity, spectroscopy and catalysis to bioinformatics, through material sciences to polymers. The strong cross- disciplinary nature of the doctoral studies cover the basic areas of Chemistry: organic, inorganic, solid-state chemistry, spectroscopy, kinetics, catalysis, polymers, mass spectroscopy, molecular design, and basic areas
of Physics: Atomic and Molecular Physics, Physics of Condensed Materials and Materials, and various areas of Biochemistry, Bioinformatics, Biological Chemistry and Medical Chemistry.