Postdoc Position in Computational Materials Chemistry at the Mads Clausen Institute

Role and Tasks
We are seeking an enthusiastic new colleague as a Postdoctoral Research Associate in Computational Materials Chemistry. The successful candidate will focus on machine-learning-driven computational discovery of novel double-perovskite oxynitrides, integrating first-principles (DFT) calculations, high-throughput computational screening, thermodynamic and phase-stability analysis, materials informatics, and machine-learning approaches.

Responsibilities

• Implementation of research tasks related to the project and CatMatX Lab
• Collaborative and independent research planning focused on the machine-learning-driven computational discovery of double-perovskite oxynitrides
• Development and application of first-principles (DFT) calculations and high-throughput computational workflows for predicting crystal structures, formability, thermodynamic stability, electronic properties, and cation/anion ordering
• Development and application of materials-informatics and machine-learning approaches for accelerated screening and identification of promising double-perovskite oxynitrides
• Construction, curation, and analysis of computational materials datasets, including integration of data from first-principles calculations and available materials databases
• Independent computational data analysis, interpretation of research results, and identification of promising materials for experimental synthesis and validation in close collaboration with experimental researchers
• Scientific communication and presentation of research results at group seminars, scientific conferences, and project meetings
• Supervision and co-supervision of MSc and PhD students and contribution to collaborative research activities within CatMatX and NanoSYD
• Publication of project results in international peer-reviewed scientific journals and contribution to the preparation of research proposals and project reports

Supplementary Responsibilities

• Supervision of BSc, MSc, and exchange/visiting students conducting research on related topics
• Assistance with teaching activities
• Assistance with the establishment and development of research infrastructure
• Contribution to the preparation of grant proposals for external research funding