Dortmund, North Rhine-Westphalia, Germany
I am a highly motivated and enthusiastic computational chemist with a Dr. rer. nat. in Computational Chemistry from TU Dortmund University and strong analytical skills. I have extensive expertise in the application of quantum chemical calculations and molecular simulations of small molecules in solution. In my current role at Planck Technologies, I focus on materials screening and material property calculations (Python-based scripting, DFT, Monte Carlo simulations), especially for energy storage systems such as batteries and hydrogen storage.
As the Head of Technology Development, I oversee the design and implementation of advanced material screening solutions powered by artificial intelligence and computational chemistry. I am primarily focused on developing a Python- and Julia-based platform that accelerates the discovery of novel materials for industrial applications. Key achievements include: - Developing and deploying an AI-driven and computational chemistry-driven material screening platform for a customer project and successfully identifying optimal metal-organic frameworks (MOFs) for CO₂ capture. - I coordinated and co-authored high-impact research and innovation proposals, including serving as the lead designer of a Pathfinder Challenge submission. - Driving innovation at the intersection of data science, chemistry, and engineering to enable sustainable solutions for global challenges.
In my job as a computational chemistry expert at Planck Technologies, I am responsible for the following tasks: - Python based materials screening of databases for the identification of suitable candidates for battery materials or hydrogen storage - Modeling of battery material properties using machine learning interatomic potentials and density functional theory (e.g. Quantum Espresso) - Participation preparation of research proposals within the framework of the Horizon Europe program.
Doctoral thesis in computational chemistry -The effects of pressure on spectroscopic observables such as NMR, EPR and IR spectra were evaluated. - Calculations were mainly performed using the EC-RISM technique, which combines a quantum mechanical approach for the solute and a RISM model for the solvent. - Co-development of a Perl-based glue code to connect the input between quantum chemical calculation programs and a self-developed 3D RISM code. - Supervision of bachelor and master theses