Doktorand (m/w/d)

Arbeitgeber: Friedrich-Schiller-Universität Jena

The Friedrich Schiller University Jena is a dynamic and innovation-driven university centrally located in Germany. With a broad range of disciplines, it shapes the future through excellent research and teaching. Its scientific excellence is reflected in the profile areas Light - Life - Liberty, which provide pioneering insights and sustainable solutions for the society of tomorrow. Through close collaborations with leading research institutions, innovative companies, and renowned cultural organizations, it advances interdisciplinary developments. With around 17,000 students and approximately 10,000 employees, it defines Jena as a vibrant, internationally connected city of science and innovation.
At the Institute of Technical Chemistry and Environmental Chemistry, a position is available in the working group of Prof. Doreen Mollenhauer at the earliest possible date as a


Research Associate in Theoretical Chemistry / Computational Materials Modelling

to be filled on a part-time basis (67%, 26,8 hours per week) for a fixed term position of three years.

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.
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

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

Varied fields of activity and independent work at one of Thuringia’s largest employers
Integration into a dynamic and collegial research environment
Remuneration in accordance with the provisions of the collective agreement for the public service of the federal states (TV-L), depending on personal qualifications, up to salary group E13
Participation in diverse theoretical research with an interdisciplinary character
The opportunity to help shape forward-looking developments at a modern university with a rich tradition
A comprehensive further and continuing education programme as well as individual qualification and development opportu...