PhD in Theoretical Chemistry and Computational Modelling

Academic year 2024-25

See the pre-registration, admission and registration deadlines for the 2024-25 academic year.
You may also check this information for the 2023-24 academic year.

Lines of research

Computational Biochemistry - Line of the PhD programme at the UIB

Computational biochemistry aims to uncover the main structural characteristics of biomolecules, as well as the interactions between them. To do this, it uses different techniques including classical molecular dynamics and Monte Carlo simulations, advanced molecular dynamics simulations (e.g. Ab initio Born-Oppenheimer MD, hybrid QM/MM simulations or mixed QM/MM models) and QSAR and docking techniques.

Knowledge of these techniques involves understanding their theoretical bases, the ability to apply them to real problems and being aware of the limitations of each technique to be able to select and use the most appropriate to provide an answer to the problems posed.

We use these techniques in the research areas shown below: structural and functional characterisation of non-enzymatic glycation in biomolecules; and studying the inhibitory mechanism of glycation in biomolecules.

Research lines of the groups participating in the inter-university PhD programme

  • Computational Organometallic Chemistry
  • Development of Simulation Methods in Chemistry
  • Excited States and Photochemistry
  • Molecular Structure and Chemical Reactivity
  • Study of New Materials
  • Laser-Induced Processes
  • Solids and Surfaces

General and specific competencies

The PhD programme in Theoretical Chemistry and Computational Modelling aims to train leading researchers in the use and development of theoretical chemistry methods capable of working in fundamental areas of chemistry, physics, materials science, nanoscience and biochemistry. It also aspires to train inventive professionals ready to work in the pharmaceutical, petrochemical, computational or new materials industries.

PhD studies ensure, at the very least, the acquisition by the doctorand of the basic skills listed in the Spanish Qualifications Framework for Higher Education: systematic understanding of the field of study, and mastery of its research skills and methods; ability to conceive, design, implement and adapt a substantial research process; ability to carry out critical analysis and evaluation and synthesis of new and complex ideas, as well as to communicate with the academic and scientific community and with society in general about their fields of knowledge; and ability to promote, in academic and professional contexts, scientific, technological, social, artistic or cultural progress within a knowledge-based society.

Acces and entry Requirements

Entry Profile

It is recommended that students entering the PhD programme have completed a Bachelor's Degree in Chemistry, Physics, Materials Science or other related areas and have completed at least 60 credits in the Master's Degree in Theoretical Chemistry and Computational Modelling, the Master's Degree in Theoretical Chemistry and Computational Modelling or other master's degrees in the areas of Chemistry, Physics, Materials Science, Biochemistry, or another of the same level which is research-oriented and highly theoretical in content.

During the research period, it is strongly recommended to have a level of proficiency in English no lower than B2.

The Academic Committee for the doctoral programme may determine that specific complementary training is required where it is deemed that the candidate's previous training is not sufficient or adequate for access to the doctoral programme. Each case shall be examined individually.

The mandatory subjects of the first year of the first two master's degrees indicated above shall be taught by way of complementary training, amounting to a total of no more than 20 credits. In particular, some of the following subjects (or their equivalents) shall be considered: Mathematical Fundamentals of Quantum Mechanics; Statistical Mechanics and Simulation-Based Applications; Methods in Theoretical Chemistry 1; and Methods in Theoretical Chemistry 2.

These subjects will be taken after admission and enrolment to the PhD programme, either at the local institution or via intensive courses organised jointly by the participating universities.

Admission criteria

Students who meet the general admission requirements may be admitted to the PhD programme. The Academic Committee for the PhD in Theoretical Chemistry and Computational Modelling shall analyse the applications for admission, assessing the following aspects and merits:

  • Grades obtained in the bachelor’s and/or master's degree(s) (55%)
  • Publications in journals and papers at conferences (15%)
  • Certificate of English, recommended minimum B2 (10%)
  • Letter of reference from two lecturers not linked to the PhD programme who have been involved in the student's training (10%)
  • Other relevant accredited merits (10%)

The PhD programme, in accordance with the regulations in force at the participating universities, provides for part-time doctoral studies. The admission criteria and procedures for full-time and part-time students shall not differ.

For further information: Juan Frau Munar (juan.frau@uib.es)

List of agreements of the doctoral programme

Collaboration agreement between the participating universities for the organisation and development of joint courses leading to the award of an official PhD degree.

Type of agreement: inter-university

Participating universities: Autonomous University of Madrid / University of Barcelona / University of Cantabria / Complutense University of Madrid / University of Extremadura / University of the Balearic Islands / Jaume I University of Castelló / University of Murcia / University of Oviedo / University of the Basque Country - Euskal Herriko Unibertsitatea / University of Seville / University of Valencia (Estudi General) / University of Vigo.

Agreements and framework agreements of UIB. Search of agreements  .

Support and guidance information

The academic committee of the Doctoral Programme will assign a tutor to the applicant (once he or she is admitted). The tutor will be a doctor with accredited research experience and involved in the doctoral programme. Within six months from the first enrolment, the academic committee of the doctorate will assign to every student a thesis supervisor, which may or may not be the same as the tutor.

Supervision and monitoring of doctorand training activities and their PhD theses shall be in line with the UIB procedures for PhDs (RD 99/2011), the UIB Doctoral Degree Regulations (https://seu.uib.cat/fou/acord/13084/) and the verified degree report that you may consult on the "Results" webpage. The administrative and academic procedures that students must perform during their PhD may be viewed on the "Procedures" section of the UIB Doctoral School website:

The current PhD programme in Theoretical Chemistry and Computational Modelling has its origin in the inter-university PhD in Theoretical and Computational Chemistry, which was first offered in the academic year 1999-2000.

In 2009, the PhD in Theoretical Chemistry and Computational Modelling was positively verified (resolution of 15th July 2009; modified on 14th October 2009). Through this procedure the former programme was modified, adapting it to current regulations (Royal Decree 99/2011), with the following universities participating in the process: Autonomous University of Madrid; University of Cantabria; Complutense University of Madrid; University of Extremadura; University of Granada; University of the Balearic Islands; Jaume I University of Castelló; University of Murcia; University of Oviedo; University of the Basque Country - Euskal Herriko Unibertsitatea; University of Santiago de Compostela; University of Seville; University of Valencia (Estudi General); and University of Vigo. In July 2011 this inter-university PhD programme was awarded the mention of excellence by the National Agency for Quality Assessment and Accreditation of Spain (ANECA), with an overall weighted score of 96/100 (Reference MEE2011-0153).

The current PhD in Theoretical Chemistry and Computational Modelling was verified in February 2014 and has the participation of the universities listed above, with the exception of the universities of Granada and Santiago de Compostela, and with the incorporation of the University of Barcelona. In July 2022, the programme's verification was renewed.