The Modelling and Computational Simulations group at CIC energiGUNE (Vitoria, Spain) is searching for a Postdoctoral researcher to engage in atomistic simulations on energy storage materials for application in rechargeable batteries. The candidate will join a multidisciplinary and collaborative team of theoretical and experimental Chemists, Physicists and Materials Scientists.


Job function:

To apply state-of-the-art computational techniques, combining molecular and quantum mechanics with cheminformatics to inform the process of battery materials discovery, design well-defined combinatorial routes of new synthetic compounds, and assist in structure-based materials optimization.


What we offer:

We offer a full time, 2 year, contract and advantageous professional development opportunities with the possibility of renewal based upon satisfactory job performance, continuing availability of funds, and ongoing operational needs.


How to apply:

All applicants are invited to submit through this website detailed curriculum vitae, contact information of at least two references and a cover letter detailing specific experience and scientific interests.



  • We are searching for a highly motivated and independent researcher with a PhD in Physics, Chemistry, Materials Science, Applied Mathematics or other related topics.
  • The candidate shall possess a strong background (at least four years of previous experience as demonstrated, for instance, by first author publications) in Solid-State Physics/Chemistry and Quantum Chemistry applied to crystalline or amorphous solids.
  • High expertise in density functional theory electronic structure calculations is required.
  • Good expertise in classical molecular dynamics simulations is desired.
  • Experience of scientific programming and application of machine learning libraries and algorithms is also desirable.
  • Expertise in mesoscale or multiscale modelling of electrochemical systems will be an asset.
  • The candidate should be able to work independently and as part of a team, as well as have very good command of English.
  • The candidate should be able to effectively communicate with a variety of multidisciplinary audiences.