Postdoc position in Materials Modelling of Chemical Stability in the Aqueous Organic Redox Flow Batteries

The Department of Chemistry - Ångström conducts research and education in the chemistry field. The department has more than 270 employees and has a turnover of 300 million SEK. At the department's six programs, we conduct very successful research of a high international standard. We have a large number of externally funded research projects, often with international cooperation and we see continued good growth in our subject area. The department has education assignments in engineering programs and master's programs. More information is available on our website. 

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Work duties:

This postdoctoral position is part of the AFLOW consortium supported by the Swedish Energy Agency and focuses on materials modelling of chemical stability in aqueous organic redox flow batteries. The main objective is to develop a molecular-level understanding of electrolyte degradation and to predict chemical stability by constructing reaction networks based on density functional theory and free-energy calculations in explicit solvent. The postdoctoral researcher will employ machine-learning-accelerated methods throughout the workflow, contribute to the development of new computational tools, and deploy these methods on a cloud-based platform. The work will bridge fundamental electrochemical reactivity with practical electrolyte and materials design, directly contributing to improved lifetime and stability of aqueous organic redox flow systems. The project involves close collaboration with partners in the AFLOW consortium and includes the opportunity for a short research visit to Compular AB, where the postdoctoral researcher will engage with industrial modelling workflows and application-driven challenges.

The main duties involved in a post-doctoral position is to conduct research. Teaching may also be included, but up to no more than 20% of working hours.

Requirements:

PhD degree in Chemistry, Physics or a foreign degree equivalent. The degree needs to be obtained by the time of the decision of employment. Those who have obtained a PhD degree three years prior to the application deadline are primarily considered for the employment. The starting point of the three-year frame period is the application deadline. Due to special circumstances, the degree may have been obtained earlier. The three-year period can be extended due to circumstances such as sick leave, parental leave, duties in labour unions, etc.

The assessment of applications is based primarily on the applicant's ability to conduct independent research based on scientific skill. Greater importance is attached to the quality of individual scientific work, than to the amount of publications.

Consideration will also be given to good collaborative skills, drive and independence, and how the applicant’s experience and skills complement and strengthen ongoing research within the department, and how they stand to contribute to its future development.

The candidate must have:

• The candidate must have excellent capabilities in written and oral English.
• Experience in DFT-based molecular dynamics simulations and free energy calculation (e.g., metadynamics and free energy perturbation) in condensed phase systems. 
• Programming skills with Python. 

Desirable qualifications: 

• Previous experiences with kinetic Monte Carlo.
• Previous experience with machine learning applications in molecular modelling, including experience with at least three of the following Python libraries: TensorFlow, PyTorch, JAX, RDKit.
• Previous experiences with collaborative coding with GitHub
• Previous experience with cloud-based platforms

About the employment
The employment is a temporary position of two years according to the central collective agreement. Scope of employment 100 %. Starting date 2026-06-01 or as agreed. Placement: Uppsala

For further information about the position, please contact: Dr. Chao Zhang (chao.zhang@kemi.uu.se and +4618-471 3721), Dr. Rasmus Andersson (rasmus@compulartech.com) 

Please submit your application by 2026-02-12, UFV-PA 2026/82.

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