Postdoctoral Fellow in atomistic simulations of metalloid entrapment in zeolites

The Paul Scherrer Institute PSI is the largest research institute for natural and engineering sciences within Switzerland. We perform cutting‑edge research in the fields of future technologies, energy and climate, health innovation and fundamentals of nature. By performing fundamental and applied research, we work on sustainable solutions for major challenges facing society, science and economy. PSI is committed to the training of future generations.

Therefore, about one quarter of our staff are post‑docs, post‑graduates or apprentices. Altogether, PSI employs 2300 people.

The SNF‑funded project “Safe entrapment of As and Se in zeolites” aims to provide a mechanistic understanding of As and Se immobilisation in zeolites from spectroscopic investigations and atomistic simulations. The project targets sodalite‑ and cancrinite‑type zeolites under the high pH conditions and relatively high sulphur or carbonate concentrations relevant for cementitious environments. The project team comprises a PhD studentship focused on the experimental aspects of the work, including the synthesis and mineralogical characterization of zeolites, and a Postdoc fellow centred around advanced data analysis and atomistic simulations.

This multidisciplinary project is embedded in the Laboratory for Waste Management (LES) and implemented in close collaboration with partners at the University of Bern and EMPA.

• Perform molecular modelling simulations of As and Se incorporation processes in zeolites;
• Apply machine learning methods to automatise theoretical calculations based on molecular calculations and the comparison with XAS/XRD data;
• Analyse synchrotron‑based pair distribution function (PDF) data;
• Further develop existing theoretical molecular modelling tools for the data analysis of anion uptake processes by zeolites;
• Collaborate within the framework of the project across the Laboratory of Waste Management, PSI, and with partners at other Swiss institutions;
• Communicate results at conferences and in scientific journals, and prepare accurate visualisation of results obtained.

• Experience in atomistic simulations and machine learning;
• Familiarity with molecular simulation software such as CP2K, LAMMPS/GROMACS, or similar is expected;
• Willingness and ability to work effectively within a multidisciplinary and multi‑institutional collaborative team;
• Excellent English language skills;
• PhD degree in mineralogy, chemistry, physics, environmental or material sciences.

Our institution is based on an interdisciplinary, innovative and dynamic collaboration. You will profit from a systematic training on the job, in addition to personal development possibilities and our pronounced vocational training culture. If you wish to optimally combine work and family life or other personal interests, we are able to support you with our modern employment conditions and the on‑site infrastructure.

Your employment contract is limited to 2 years.

For further information, please contact Dr Rainer Dähn, phone .

Please submit your application online by 22 February 2026 (including a motivation letter, a list of publications, and addresses of referees) for the position as a Postdoctoral Fellow (Index‑. ).

Paul Scherrer Institute, Human Resources Management, Serdal Varol, 5232 Villigen PSI, Switzerland