Postdoctoral position in computational chemistry

Are you interested in working with computational chemistry, with the support of competent and friendly colleagues in an international environment? Are you looking for an employer that invests in sustainable employeeship and offers safe, favourable working conditions? We welcome you to apply for a postdoctoral position at Uppsala University.

The research program for computational biology and bioinformatics at the department for cell and molecular biology hosts a large variety of research topics, from sequence-based bioinformatics, drug design and enzymology to development of methods in computational chemistry. The group led by Prof. David van der Spoel performs research on force fields for molecular simulation. They have developed a machine learning software, the Alexandria Chemistry Toolkit, that based on quantum-chemistry calculations derives complete force fields. This tool gives us unique possibilities to put a new subtopic of computational chemistry, force field science, on the map. Read more at https://www.uu.se/en/department/cell-and-molecular-biology/research/computational-biology-and-bioinformatics/van-der-spoel-lab .

This Postdoc position is part of the eSSENCE graduate school in data-intensive science. The school addresses the challenge of data-intensive science both from the foundational methodological perspective and from the perspective of data-driven science applications. It is an arena where experts in computational science, data science and data engineering (systems and methodology) work closely together with researchers in (data-driven) sciences, industry and society to accelerate data-intensive scientific discovery. eSSENCE is a strategic collaborative research programme in e-science between three Swedish universities with a strong tradition of excellent e-science research: Uppsala University, Lund University and Umeå University. https://www.essenceofescience.se/

Duties

You will work in a new collaboration with Prof. Daniel Brandell, Chemistry-Ångström, with the topic of “Machine learning to design electrolytes for sodium batteries”. To reduce environmental pressure related to battery production, we will work on batteries using sodium rather than lithium as charge carriers. You will perform quantum chemistry calculations, train new force field models, perform molecular dynamics simulations, and validate the force fields with both quantum chemistry and experimental data that will be produced by the lab of Prof. Brandell. The materials you design may be synthesized by our collaborators for direct experimental feedback.

Requirements

PhD degree in chemistry or a degree equivalent to a PhD degree in chemistry. The degree needs to be obtained by the time of the decision of employment. Priority will be given to applicants who have completed their degree no more than three years before the deadline for applications.  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.

Other qualification requirements

• good working knowledge of organic and inorganic chemistry,
• documented experience of computational chemistry,
• documented experience of Python programming,
• social competence, since you will be working in a collaboration project,
• fluency in the English language.

Additional qualifications

• Experience with high-performance computing,
• experience of programming in C++,
• experience of software development in a team,
• experience of battery research, as well as
• experience of working in a Linux environment.

About the employment

The employment is a temporary position of two years according to central collective agreement. Full time position. Starting date 2017-01-01 or as agreed. Placement: Uppsala.

For further information about the position, please contact:  David van der Spoel, +46184714205, david.vanderspoel@icm.uu.se

In this recruitment we have replaced the cover letter with questions that you are asked to answer when making your application. The answers will be used as a part of the selection process.

Please submit your application by October 30th 2026, UFV-PA 2026/2843.

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