PhD Student - Theoretical studies of therapeutic deep eutectic solvents (Open)

The appointed researcher will work on the computational simulation of choline-geranate systems, with the objective of elucidating their structural properties and understanding how these influence the optical activity of catalytic organic solutes confined within this solvent. The work will involve carrying out ab initio molecular dynamics simulations to describe the system, with particular attention to the role of nuclear quantum effects in determining the structural organization and reactivity of the liquid.

The researcher will collaborate closely with experimental groups to integrate computational and spectroscopic data—both for the theoretical interpretation of infrared spectra, contributing to the elucidation of choline-geranate’s structure and hydrogen-bonding network, and for establishing a coherent picture of the interactions responsible for the observed optical activity of solutes within the ionic liquid environment.

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 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.

Essential: Master in Theoretical Chemistry and Computational Modelling. Demonstrated experience in computational chemistry or molecular simulation methods. Strong programming and scripting skills (e.g., Python, Bash, Fortran, or C/C++). Proven ability to analyze and interpret molecular dynamics or quantum chemistry data. Excellent written and oral communication skills in English.Desirable: Experience with simulation packages such as CP2K, LAMMPS, GROMACS, or related codes. Familiarity with modeling ionic liquids or complex hydrogen-bonded systems. Background in vibrational and optical spectroscopy and spectral analysis.

• Estimated annual gross salary: Salary is commensurate with qualifications and consistent with our pay scales
• Target start date: 2026/01/24

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.

Within this broad framework, the candidate will join the research line on sustainable non-conventional solvents, led by Dr. Elixabete Rezabal. This line has a dual objective: first, to achieve a reliable theoretical representation of these unconventional solvent systems through state-of-the-art computational approaches; and second, to apply this understanding to the exploration of their potential in therapeutic, catalytic, and recycling applications. The research is carried out in close collaboration with leading experimental partners, integrating theory and experiment to develop a comprehensive understanding of these emerging 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: 2025/70
• 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.