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Friedrich Schiller University Jena

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PhD Research Associate in Theoretical Chemistry and Computational Materials Modelling for Proton Conductivity and Ammonia Synthesis Friedrich Schiller University Jena in Germany

Degree Level

PhD

Field of study

Chemistry

Funding

Part-time employment at 67% of full-time hours (26.8 hours per week) for three years. Remuneration is according to the German federal states’ public-service collective agreement (TV-L), up to salary group E13 depending on personal qualifications. The position includes 30 days of annual leave plus two additional days off on December 24 and 31, and access to university benefits and development programs.

Deadline

Nov 25, 2026

Country flag

Country

Germany

University

Friedrich Schiller University Jena

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Keywords

Chemistry
Materials Science
Quantum Chemistry
Molecular Dynamics
Density Functional Theory
Physics
Computational Materials Science
ML

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About this position

Friedrich Schiller University Jena is seeking a research associate for a doctoral qualification project in theoretical chemistry and computational materials modelling within the working group of Prof. Doreen Mollenhauer at the Institute of Technical Chemistry and Environmental Chemistry.

The position contributes to the DFG-funded project “Proton Conductivity in Solid Electrolytes for Advanced Low-Temperature Electrochemical Ammonia Synthesis”, part of the SPP 2370 “Nitroconversion” Priority Programme. The project aims to support sustainable ammonia production by developing an electrochemical nitrogen-fixation platform operating at moderate temperatures. It integrates materials development, cell engineering, and theoretical modelling to address limitations in current ammonia-synthesis processes.

The successful researcher will lead the theoretical modelling component. Work will include quantum-chemical calculations related to ammonia synthesis and solid proton conductors, analysis of geometric and electronic structures, and mechanistic studies of electrochemical ammonia synthesis. The project will also investigate the structure of solid proton conductors, proton transport, and catalyst–membrane interfaces.

Methods include density functional theory, semi-empirical approaches, molecular dynamics simulations, and machine learning. The role involves documenting, evaluating, and publishing research results while collaborating closely with experimental groups led by Prof. Dr. Wolfgang Zeier and Dr. Daniel Siegmund.

The researcher will join a dynamic, collegial, and interdisciplinary environment focused on theoretical chemistry, computational materials modelling, sustainable electrochemical technologies, and advanced materials research at Friedrich Schiller University Jena.

Funding details

Part-time employment at 67% of full-time hours (26.8 hours per week) for three years. Remuneration is according to the German federal states’ public-service collective agreement (TV-L), up to salary group E13 depending on personal qualifications. The position includes 30 days of annual leave plus two additional days off on December 24 and 31, and access to university benefits and development programs.

What's required

Applicants should have successfully completed a university degree, preferably at Master’s level or equivalent, in chemistry, physics, or materials science. Extensive knowledge of theoretical chemistry, quantum chemistry, or materials modelling is required. Experience with solid-state and surface modelling, Linux systems, and high-performance computing is advantageous. Experience with ab initio molecular dynamics simulations and machine learning is desirable. Very good English, willingness to participate in international collaboration, excellent communication skills, and interest in interdisciplinary research are expected.

How to apply

Apply online by 25 November 2026 using the university’s online application form. Consult the applicant information and data privacy information linked from the vacancy page before submitting.

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