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

You bring with you:

• A completed scientific university degree (master's) in chemistry or a related field 
• Knowledge of chemistry and quantum chemical methods
• Computer skills in Linux and programming languages (e.g., Python)
• Good communication skills
• Team spirit and the ability to engage in constructive scientific exchange with colleagues