Research associate (m/f/x) in Data Science in Chemistry

Ruhr-Universität Bochum; Bochum; Vor Ort; EUR 65.000 - 75.000; Vollzeit

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Zusammenfassung

Ruhr-Universität Bochum sucht eine/n Postdoktorand/in Data Science in Chemistry zur interdisziplinären Erforschung von Reaktionsnetzwerken mittels Quantenchemie, maschinellem Lernen und datengetriebener Modellierung. Sie arbeiten an der Entwicklung Lehrveranstaltungen und forschen an neuen Katalysatoren.

Sie arbeiten in einem internationalen Umfeld, berichten regelmäßig sowie betreuen Studierende und Praktikanten. Die Stelle ist vollzeit und TV-L E13, mit Start zum nächstmöglichen Zeitpunkt.

Qualifikationen

• Abgeschlossenes Hochschulstudium, idealerweise mit Promotion in Chemie.
• Erfahrung in Quantentheorie‑Berechnungen und anwendungsnahem Data Science.
• Programmierkenntnisse in Python und gängige Bibliotheken (NumPy, SciPy, pandas, Scikit-learn).
• Erfahrung in Lehre/Betreuung von Studierenden ist wünschenswert.

Aufgaben

• Durchführung quantenchemischer Berechnungen zur Aufklärung von Reaktionsmechanismen.
• Modellentwicklung und Validierung zur Struktur‑Aktivitäts-Beziehung.
• Zusammenarbeit mit Experimentalisten zur Datenerhebung.
• Projektleitung, Betreuung von Studierenden, Verfassen von Berichten.
• Wissenschaftliche Kommunikation in Publikationen und Manuskripten.
• Unterstützung in Lehraktivitäten Data Science und Machine Learning.

Kenntnisse

Python

Machine Learning

Quantum‑chemical calculations

Data Science

NumPy/SciPy

RDKit

PyTorch

Ausbildung

PhD in Chemistry (preferred)

Tools

ORCA

Multiwfn

AIM

Jobbeschreibung

Faculty of Chemistry and Biochemistry : Anorganische Chemie II

In order to fill a fixed-term position in full-time (39.83 hours/week = 100%) at the earliest possible date, we are looking for a

Research associate (m/f/x) in Data Science in Chemistry

At the Chair of Inorganic ChemistryII of the Ruhr University Bochum we address research questions in the fields of organometallic synthesis chemistry and homogeneous catalysis. We are an internationally oriented research team that develops new reagents as well as highly efficient catalysts for synthetic chemistry. By combining advanced synthetic methods, state of the art analytical techniques, quantum chemical calculations, and machine learning methods, we conduct world leading research at the highest international level. Automated analysis of chemical data and the prediction of reactivity, selectivity and yield by means of machine learning are revolutionising modern chemistry. In our group we employ data science methods together with quantum chemical calculations to model reaction networks from experimental data, understand bonding situations and reactivities, and identify new catalysts and reaction conditions in a data driven way.

The Chair of Inorganic ChemistryII (Organometallic Chemistry and Homogeneous Catalysis) is looking for a full time scientific staff member (postdoctoral researcher) (100% TV L13) to start immediately. We are looking for a motivated postdoctoral researcher (m/f/x) who, with a passion for interdisciplinary work, will support the design of teaching courses in data science and machine learning and strengthen our group in this area.

• Scope: full-time
• Duration: fixed-term, 2 Jahre
• Start: at the earliest possible date
• Apply by: 2026-09-21

Your tasks:

• Quantum‑chemical calculations – perform calculations to elucidate reaction mechanisms, bonding situations and to extract physicochemical properties of molecules
• Model development & validation – create and validate models that clarify structure‑activity relationships and predict properties and reactivities; analyse data with statistical methods and visualise the results
• Collaboration with experimentalists – work closely with laboratory scientists to support and validate data collection
• Project leadership – take responsibility for projects, supervise students, write reports and grant proposals
• Scientific communication – compile results into publications and assist students in preparing manuscripts
• Mentorship – supervise students in their theses and support teaching activities in the areas of Data Science and Machine Learning
• Teaching – support the development and implementation of new student courses in Data Science and Machine Learning

Your profile:

A candidate with a completed university degree and a PhD (preferred) in Chemistry is sought; candidates from related fields such as Data Science or Computer Science with demonstrable knowledge of chemistry are also welcome.

Further requirements:

• Practical experience in quantum‑chemical calculations – familiarity with common quantum‑chemical programs and methods, in particular ORCA, Multiwfn, AIM, etc.
• Practical experience in machine learning & chemistry‑specific data science – programming skills in Python and hands‑on experience with standard libraries such as NumPy, SciPy, pandas, Scikit‑learn, RDKit, PyTorch, etc.
• Practical experience in homogeneous catalysis – desirable, but not mandatory
• Practical experience with the installation and maintenance of high-performance computing clusters – desirable, but not mandatory
• Theoretical knowledge in quantum-chemistry, machine learning, molecular chemistry
• Experience in research project management
• Experience in publishing and presenting scientific results
• Experience in teaching and the supervision of students and interns
• Language skills – English (fluent spoken and written) is required; German is an advantage but not mandatory

Furthermore, the applicant should be open to team‑oriented work and possess a strong motivation for interdisciplinary research.

We offer:

• Challenging and varied tasks with a high level of independence
• Employment at one of the largest universities in Germany within the University Alliance Ruhr
• Collaboration in a committed and appreciative team
• A varied sports program with around 100 sport disciplines and the university's own gym
• A job in the heart of the lively Ruhr metropolitan region with its diverse cultural offerings

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.

The load of teaching will be calculated according to § 3 of Lehrverpflichtungsverordnung (state of North Rhine-Westphalia).

RUB sees itself as a university with an international presence. The campus languages are German and English. Competence in at least one of the two languages and the willingness to learn the other are a prerequisite. RUB provides corresponding free courses for employees.

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/daf/mitarbeitende/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 [e-mail].

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:

Prof. Dr. Viktoria Däschlein-Gessner, Tel.: [phone]

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

Please contact [e-mail].