PhD student (f/m/d) in the field of theoretical catalysis 75 % part-time

Helmholtz Association of German Research Centres; Deutschland; Vor Ort; Teilzeit

Zusammenfassung

A major research institution in Germany seeks a part-time researcher to investigate chemical reactions in zeolites using quantum chemical methods. Responsibilities include analyzing reaction mechanisms, conducting kinetic modeling, and performing molecular dynamics simulations. Candidates should have experience with DFT and strong research communication skills. The starting date is October 17, 2025.

Qualifikationen

• Experience with quantum chemical methods and density functional theory (DFT).
• Knowledge in kinetic modeling and statistical thermodynamics.
• Familiarity with molecular dynamics (MD) simulations.
• Strong publication record and communication skills for conferences.

Aufgaben

• Investigate reaction mechanisms using DFT and statistical thermodynamics.
• Model kinetics using mean-field models and transition state theory.
• Conduct MD simulations for targeted research problems.
• Publish research findings and present at international conferences.
• Collaborate with working groups.

Jobbeschreibung

Area of research

Other

Part-Time Suitability

The position is suitable for part-time employment.

Starting date

17.10.2025

Job description

Chemical reactions in zeolites are to be investigated using quantum chemical methods. The processes unter investigation (methanol-to-olefins, syngas-to-olefins) involve the production of hydrocarbons from renewable raw materials. In addition to periodic density functional theory (DFT), ab initio methods and molecular dynamics (MD) simulations will also be performed for the investigations. Furthermore, machine learning can be tested to accelerate MD simulations.

In this project, you will be responsible for the following tasks in particular:

• Investigation of reaction mechanismus using density functional theory and statistical thermodynamics
• Kinetic modeling using mean-field models and transition state theory
• Conducting MD simulations for the targeted investigation of selected problems
• Publication of research results and participation in international conferences
• Cooperation and exchange with working groups

This research center is part of the Helmholtz Association of German Research Centers. With more than 42,000 employees and an annual budget of over € 5 billion, the Helmholtz Association is Germany's largest scientific organisation.