Doctoral student (m/f/x) for 3 years

Ruhr-Universität Bochum

Raum Bochum

Dein Job

Faculty of Chemistry and Biochemistry:
Chair of Theoretical Chemistry II

In order to fill a fixed-term position in part-time (26.6861 hours/week = 67%) as soon as possible, we are looking for 1

Doctoral student (m/f/x) for 3 years

The Schienbein Group (https://schienbein.eu) performs molecular dynamics simulations of condensed-phase systems to gain a deep physical understanding of liquid solutions and solid–liquid interfaces. Where necessary, we develop and apply machine learning models to accelerate these simulations, with a particular focus on learning response properties. This enables predictive vibrational spectroscopy and molecular dynamics in the presence of external electric fields.

We are seeking a highly motivated doctoral student to work in the field of homogeneous electrocatalysis, with a focus on CO₂ reduction. The project involves investigating a catalytically relevant system - considered one of the leading candidates for electrochemical CO₂ reduction - using fully atomistic machine learning molecular dynamics simulations in explicit solvation, which allow direct comparison with experimental data. The overarching goal is to achieve predictive simulations that provide realistic insight into the catalytic process. You will compute key physical observables, such as vibrational spectra, that can be directly compared with experimental measurements for validation of the simulations. In parallel, the simulations will offer a detailed view of the molecular-level (time-dependent) processes at the catalyst, enabling mechanistic understanding of how these processes relate to the system’s overall reactivity. The position also includes a significant methodological component, and prior experience in computational or theoretical chemistry, as well as coding skills, is therefore advantageous (see further details below).

Your tasks:

Conduct molecular dynamics simulations, including both ab initio and machine learning–accelerated approaches
Train and/or develop machine learning models for atomistic simulations
Develop advanced post-processing tools to extract physical insights
Curate, interpret, and present simulation data in a clear and structured manner
Taking active part in science communication, both locally and globally
Contribute to regular group responsibilities and collaborative research efforts

Dein Profil

Your profile:

A strong Master’s or Diploma degree in chemistry, physics, materials science, or a related field
Very good communication skills in English (equivalent to B2 level or higher, both spoken and written)
Knowledge on one or more of the following areas is optional, but considered an advantage:
- Electronic structure theory, preferably density functional theory (DFT)
- Atomistic simulation techniques, such as molecular dynamics or Monte Carlo methods
- Vibrational spectroscopy, including IR or Raman spectroscopy
- Programming skills in Python and/or C++

We offer:

Challenging and varied tasks with a high degree of personal responsibility
Team-oriented cooperation in a committed, international and appreciative team
A modern equipped workplace
Fair and flexible working hours
A friendly and collegial environment

Further information:

The position is salaried and based on the collective agreement of the Länder (TV-L). If the personal and collective agreement requirements are met, the employee will receive pay grade E13 TV-L.

Further information can be found at https://oeffentlicher-dienst.info/ (in German).

The place of work is Ruhr University Bochum.

Candidates should submit a detailed application including a brief paragraph outlining their motivation for applying, along with the usual materials (CV, certificates, transcripts, and, if available, academic references). 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). https://www.daf.ruhr-uni-bochum.de/sbgk/index.html.en

The Staff Council has the right to participate in all selection interviews. At the request of a candidate (m/f/x), it will ensure its participation in the entire procedure. Please contact wpr@rub.de.

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 Ruhr-Universität Bochum’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 persons for further information:

Dr. Philipp Schienbein, philipp.schienbein@rub.de, https://schienbein.eu , Tel.: +49 234 32 15047

Travel costs, accommodation costs and loss of earnings or other application costs for job interviews can unfortunately not be reimbursed.

We look forward to receiving your application via our online application portal by 2025-06-23. Please make sure to mention the reference number ANR 4637.