Research Associate in Theoretical Chemistry/Computational Materials Modelling

Research Associate in Theoretical Chemistry/Computational Materials Modelling

Friedrich Schiller University Jena

Jena, Germany

The group established at the Institute of Technical Chemistry and Environmental Chemistry specializes in theoretical chemistry and computational materials modelling. The DFG-funded project associated with this position, “Proton Conductivity in Solid Electrolytes for Advanced Low-Temperature Electrochemical Ammonia Synthesis”, aims to advance sustainable ammonia production by developing a flexible electrochemical platform for nitrogen fixation at moderate temperatures. The project combines materials development, cell engineering, and theoretical modelling to create a scalable and robust process that overcomes the current limitations of ammonia synthesis. The project is part of the Priority Programme SPP 2370 “Nitroconversion”. Close collaboration will take place with the experimental research groups of Prof. Dr. Wolfgang Zeier and Dr. Daniel Siegmund. The advertised position will focus on the theoretical modelling component of the project.

Your responsibilities:

• Conducting quantum-chemical calculations related to ammonia synthesis and solid proton conductors;
• Characterization and analysis of geometric and electronic structures;
• mechanistic studies of the electrochemical ammonia synthesis;
• Elucidation of the structure of the solid proton conductor and description of proton transport;
• Interface studies: catalyst–membrane interactions;
• Methods applied include density functional theory, semi-empirical methods, molecular dynamics simulations, and machine learning;
• Documentation, evaluation, and subsequent publication of the results;
• Creative work on an academic qualification project with the aim of obtaining a doctoral degree.

Your profile:

• Successfully completed university degree, preferably at Master’s level or equivalent, in chemistry, physics, or materials science;
• Extensive knowledge in the field of theoretical chemistry/quantum chemistry or materials modelling;
• Experience in solid-state and surface modelling as well as in working with Linux systems and high-performance computing facilities is ideally available;
• Experience in ab initio molecular dynamics simulations and machine learning is desirable;
• Very good command of English, willingness to engage in international collaboration, excellent communication skills, and an interest in interdisciplinary research questions.