Open positions

PhD Fellowship Computational Modelling of Electrocatalytic Processes

The Institute of Theoretical and Computational Chemistry of the University of Barcelona (IQTCUB) seeks candidates to fill a PhD position (entirely funded by IQTCUB) under the supervision of Prof. Francesc Illas and Dr Federico Calle-Vallejo. The PhD project is related to the computational modelling of electrocatalytic processes using a combination of density functional theory calculations, ab initio thermodynamics and kinetics. Candidates with previous knowledge on DFT, computational electrochemistry and/or machine learning are encouraged to apply. Please note that fluency in English is a must, but fluency in Spanish or Catalan is not.



The PhD will be conducted in the Computational Materials Science Laboratory ( research group, which is part of the IQTCUB ( The IQTCUB integrates more than 100 researchers covering fields ranging over the modelling of materials and bio-systems, the study of (electro)catalytic reactions, and the development of computational tools.



  • A Master’s degree in Chemistry, Physics, Materials Science or other related topics (60 ECTS)
  • Ability to work collaboratively as a part of a research group.
  • Good oral and written communication skills in English.
  • A strong background in theoretical chemistry/physics, knowledge of computational electrochemistry and/or machine learning would be beneficial.


Application Procedure

Interested candidates should send a complete CV (including undergraduate and Masters grades), a short motivation letter and names of two referees to with the subject “FPI-ECAT-2020-XXX“, replacing XXX by the candidate surname, before the 30th September 2020. A phone/online interview will be part of the selection procedure for shortlisted candidates. The top two candidates will be contacted and asked to formally apply for the grant through the application website of the Spanish Ministry of Research, Innovation and Universities. For any inquiries please contact Prof. Francesc Illas ( or Dr Federico Calle-Vallejo (


Summary of conditions

  • 4-year FPI (Formación de Personal Investigador) PhD grant funded by the Ministry of Science, Innovation and Universities of Spain.
  • Starting date: 1st January 2020 (if the official start date is later, a “bridging” contract will be offered to the successful candidate until the FPI PhD contract starts).
  • Expected salary: bridge contract (to be negotiated) + PhD contract (16.127 € 1st year until 21.599 € 4th year).