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University of Southern Denmark

Just Landed

Postdoctoral Research Associate in Machine-Learning-Driven Computational Discovery of Double-Perovskite Oxynitrides University of Southern Denmark in Denmark

Degree Level

Postdoc

Field of study

Chemistry

Funding

This is a full-time, two-year salaried postdoctoral employment at the University of Southern Denmark. Salary is determined under the applicable Danish collective agreement for academic staff and based on the position's responsibilities and qualifications; the starting salary and range are provided during recruitment. The research project is funded by the VILLUM Foundation.

Deadline

Nov 30, 2026

Country flag

Country

Denmark

University

University of Southern Denmark

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Keywords

Chemistry
Materials Science
Solid State Physics
Phase Stability
First-principles Calculation
Physics
Computational Materials Science

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About this position

The Mads Clausen Institute (MCI) at the University of Southern Denmark in Sønderborg is seeking a postdoctoral research associate in computational materials chemistry. The position is based at the NanoSYD nanotechnology centre and is integrated into the CatMatX research laboratory, led by Professor Mirabbos Hojamberdiev.

The project focuses on the machine-learning-driven computational discovery of novel double-perovskite oxynitrides for sustainable energy and environmental applications. The postdoctoral researcher will combine first-principles density functional theory calculations, high-throughput computational screening, thermodynamic and phase-stability analysis, crystal-structure prediction, materials informatics, and machine-learning methods.

Research will address the formability, thermodynamic stability, crystal and electronic structures, cation/anion ordering, and functional properties of previously unexplored double-perovskite oxynitrides. Computational predictions will be connected closely with experimental synthesis, structural characterization, and evaluation of selected materials for solar water splitting, creating an interdisciplinary computational and experimental research environment.

The researcher will develop and analyse computational materials datasets, build reproducible workflows, identify promising materials for experimental validation, interpret research results, and communicate findings through publications, conferences, seminars, project meetings, and reports. The role also involves collaboration within CatMatX and NanoSYD, supervision or co-supervision of BSc, MSc, PhD, exchange, and visiting students, teaching assistance, research-infrastructure development, and contribution to future research proposals.

MCI is an international research and education environment within SDU’s Faculty of Engineering. Its English-speaking community is located at the Alsion campus in Sønderborg, with close links to industry in Southern Denmark and Northern Germany.

Funding details

This is a full-time, two-year salaried postdoctoral employment at the University of Southern Denmark. Salary is determined under the applicable Danish collective agreement for academic staff and based on the position's responsibilities and qualifications; the starting salary and range are provided during recruitment. The research project is funded by the VILLUM Foundation.

What's required

Applicants must hold a PhD in Computational Materials Chemistry, Computational Materials Science, Theoretical Chemistry, Condensed Matter Physics, Chemical Physics, or a closely related field by the time of employment. Mandatory qualifications include strong theoretical and practical experience with first-principles density functional theory calculations; experience with electronic-structure codes such as VASP, Quantum ESPRESSO, GPAW, CASTEP, or similar; experience calculating and interpreting electronic, structural, magnetic, and/or thermodynamic properties; computational modelling of solid-state materials; experience with machine learning, high-throughput screening, materials databases, or data-driven materials discovery; strong Python or other programming and scripting skills; experience with computational workflows and HPC environments; a strong publication record including leading-author publications; excellent written and spoken English; independent research ability; teamwork, communication, and presentation skills; and willingness to collaborate with experimental researchers and external partners. Advantageous qualifications include solid-state and inorganic materials chemistry, mixed-anion compounds and transition-metal oxynitrides or nitrides, materials characterization, synchrotron or neutron facilities, electrochemistry, photoelectrochemistry, photocatalysis, solar water splitting, computational-experimental integration, and interdisciplinary collaborative research experience.

How to apply

Submit the application in English through the SDU career-site application portal. Include a one-page motivation letter, CV, degree certificates and transcripts, complete publication list with relevant publications highlighted, and a research statement on computational discovery of transition-metal-based mixed-anion compounds, especially oxynitrides. Files must not exceed 10 MB.

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