The Chair of Materials Discovery and Interfaces at the Faculty of Mechanical Engineering is looking for a 

Postdoctoral researcher - Theoretical electrochemistry of high entropy alloys (m,f,x) till 31.12.2027, 39,83 hours per week, TV-L E13

As part of the new Collaborative Research Center CRC 1625 "Atomic-scale understanding and design of multifunctional compositionally complex solid solution surfaces ", the position of a Postdoctoral researcher (m/f/d) is available for the subproject A01 "Theoretical electrochemistry of CCSS surfaces and high-throughput exploration of CCSS thin film systems".

Compositionally complex solid solutions (CCSS), which contain five different elements in a single-phase crystal structure, have unique electrocatalytic properties that are crucial for future sustainable energy systems such as electrolyzers. The extraordinary, surface-dominated properties are a consequence of the large number of different polyelemental active centers on the surface. The design of these surface atom arrangements (SAA) has the potential to overcome the limitations of conventional catalysts and pave the way for sustainable materials with outstanding activity and stability. The CRC aims to understand and control SAA: their formation, their variation for different systems and compositions, changes in SAA due to experimental conditions and, most importantly, the systematic tailoring and manipulation of SAA to shape their properties.

A01 is a joint project combining theoretical electrochemistry of CCSS (Prof. Rossmeisl Copenhagen) with their experimental exploration and exploitation using data-guided high-throughput synthesis and characterisation (Prof. Ludwig, Bochum). The aim is to identify CCSS with electrocatalytic properties based on understanding of their surface atom arrangements (SAA), to be achieved by tightly linked simulations and experiments. The iteratively obtained understanding is used to predict and discover new CCSS catalysts. The Rossmeisl part of A01 (this position) will develop the theory of catalysis on CCSS surfaces based on tools such as DFT simulations and machine learning at the atomic scale of individual SAA and their properties. The Ludwig part of A01 (position is already filled), performs high-throughput synthesis and characterisation of CCSS thin film systems based on the theoretical and simulation work of A01. Materials libraries of noble metals will be explored in wide ranges of the multidimensional search space in order to identify active electrocatalyst which will be further studied in the CRC.

extent: full-time
duration: emporary
beginning: as soon as possible
application deadline: 05.08.2024
The postdoctoral researcher for the theoretical subproject (Rossmeisl) will be employed at RUB and supervised by Prof. Rossmeisl. The postdoctoral researcher will mainly work at RUB but will also have regular research visits to Copenhagen. We are looking for a highly motivated scientist with very good knowledge in the fields of simulations and material informatics (DFT, machine learning, …), materials science (thin films and material characterization desirable) and interest in electrochemical materials, who dares to approach new, exciting and promising topics in the interdisciplinary environment of the CRC and who has the ambition to efficiently generate, publish and apply new scientific findings.

Your tasks:

  • Setting up simulations (DFT, Machine learning, Monte Carlo)
  • Analysis of results and construction of models for understanding the chemistry
  • Interdisciplinary collaboration within the CRC
  • Publication of results

Your profile:

  • Completed studies with a focus on materials science, with very good results, in the field of materials science or physics, chemistry.
  • Experience with Density functional theory, force field, machine learning potentials or similar simulation methods.
  • Experience with simulations related to catalysis or electrocatalysis or related areas.
  • Experience with programming.
  • Fluent in written and spoken English.
  • Interest in publications.

Our offerings:

  • Challenging and varied tasks with a high degree of personal responsibility
  • Qualified induction training
  • Support from and cooperation with competent colleagues
  • team-oriented cooperation in a committed, international and appreciative team
  • a friendly and collegial environment

Additional information:

At the request of the applicant (m,f,x), the staff council may be involved in selection interviews.

If the position is funded by third-party funds the employee has no teaching obligation.

German language courses are offered by the University Language Center (ZfA) in the field of German as a Foreign Language (DaF).

You can find information about TV-L at:

The Ruhr-Universität Bochum is one of Germany’s leading research universities, addressing the whole range of academic disciplines. A highly dynamic setting enables researchers and students to work across the traditional boundaries of academic subjects and faculties. To create knowledge networks within and beyond the university is RUB’s declared aim.

The Ruhr-Universität Bochum stands for diversity and equal opportunities. For this reason, we favour a working environment composed of heterogeneous teams, and seek to promote the careers of individuals who are underrepresented in our respective professional areas. The Ruhr-Universität Bochum expressly requests job applications from women. In areas in which they are underrepresented they will be given preference in the case of equivalent qualifications with male candidates. Applications from individuals with disabilities are most welcome.

Contact details for your application:

Herrn S. Thienhaus, e-mail to:

Travel expenses for interviews cannot be refunded.

For information on the collection of personal data in the application process see:

Please send your complete and informative application documents (informative cover letter, 1-page letter of motivation, CV with certificates, up to 3 publications) as one pdf document with the specification ANR: 3515 until 05.08.2024 by e-mail to: Dr. S. Thienhaus,

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