PhD Student - Battery recycling with sustainable deep eutectic solvent (Open)

The appointed researcher will work on the computational study of sustainable deep eutectic solvents (DES) for application in battery recycling processes. The main goal of the project is to elucidate the molecular mechanisms that govern the lixiviation of metals from battery cathode materials and to characterize the speciation and solvation of the extracted metals in different DES environments, with a view to their subsequent use as electrolytes in supercapacitors. The research will involve the use of density functional theory (DFT) and ab initio molecular dynamics to establish the connection between liquid structure, solvent composition, extraction efficiency, and the properties of the resulting metal–DES solutions.

In addition to performing these simulations and analyses, the researcher will be responsible for preparing and submitting scientific manuscripts describing the results of the project, as well as for disseminating the findings through oral presentations at international conferences. The position therefore combines high-level computational research with active participation in interdisciplinary collaborations and scientific communication at the international level.

The ideal candidate will hold a Master’s degree in Theoretical Chemistry and Computational Modelling, or a related field, with a strong background in computational and theoretical chemistry. Solid experience with ab initio molecular dynamics and/or density functional theory (DFT) methods is essential, together with familiarity in modeling solvation phenomena and complex liquid systems.

Previous experience in the simulation of ionic liquids, deep eutectic solvents, or metal-containing non-conventional solvents will be considered a strong asset. The ability to perform data analysis and to develop or adapt computational workflows using scripting languages such as Python or Bash is highly desirable. Experience with simulation and analysis packages such as VASP, Gaussian, CP2K, or bond energy analysis tools will be valued positively.

The candidate is expected to have strong analytical and problem-solving skills, as well as the capacity to work independently while actively participating in collaborative, interdisciplinary research. Excellent written and oral communication skills in English, and a demonstrated ability to present and publish scientific work, are required.

• Estimated annual gross salary: Salary is commensurate with qualifications and consistent with our pay scales
• Target start date: 2026/01/01

We provide a highly stimulating research environment, and unique professional career development opportunities.

We offer and promote a diverse and inclusive environment and welcomes applicants regardless of age, disability, gender, nationality, ethnicity, religion, sexual orientation or gender identity.

The successful candidate will join the Kimika Teorikoa group, a joint research team between the Donostia International Physics Center (DIPC) and the University of the Basque Country (EHU/UPV), led by Prof. Xabier Lopez. The group specializes in theoretical and computational chemistry, with research spanning the development and application of advanced electronic structure and molecular dynamics methods to explore structure, reactivity, and spectroscopy in complex chemical systems. Its activities cover a wide range of topics, including biological and polymeric systems, homogeneous and heterogeneous catalysis, radical chemistry, and the design of novel functional and advanced materials.

Interested candidates should submit an updated CV and a brief statement of interest to the following application email below. 

Reference letters are welcome but not indispensable.

The reference of the specific opening to which the candidate is applying should be stated in the subject line, and the application must be received before the application deadline.

Although candidates are welcome to contact the project supervisors to know further details about the proposed research activity, please be aware that the application will be evaluated only if it is submitted directly to the email address listed below as application email.

• Reference: 2025/71
• Application deadline: 2025/12/02
• Application email: jobs.research@dipc.org

Applications received by the deadline will be evaluated by a Committee designed by the DIPC board on the basis of the following criteria:

• CV of the candidate (60%)
• Adequacy of the candidate’s scientific background to the project (20%)
• Reference letters (10%)
• Other: Diversity in gender, race, nationality, etc. (10%)

Evaluation results will be communicated to the candidates soon after. Positions will only be filled if qualified candidates are found.

The DIPC may revoke its decision if the candidate fails to join by the appointed time, in which case the position will be awarded to the candidate with the next highest score, provided it is above 50 (out of 100).

However, the selected candidate may keep the position if, in the opinion of the Selection Committee, the candidate duly justifies the reasons why he or she cannot join before the specified deadline, and as long as the project allows it.