I am a passionate and always curious scientist, teacher and mentor. My main areas of research comprise various aspects of computational chemistry, i.e. the simulation, prediction and optimization of chemical processes on the computer.

I currently work on the computer-aided design of synthesis plans relying on enzymes as catalysts, where I employ principles of graph theory, cheminformatics and retrosynthesis to develop new computational approaches toward eco-friendly synthesis of diverse target molecules. The project includes the use and development of both heuristic and machine learning algorithms, to tackle the diverse aspects of optimally predicting single and multi-step enzymatic reactions. I am furthermore a software developer and maintainer, for example for a Python package that predicts molecule and reaction properties using graph-convolutional neural networks. Other areas of expertise comprise the computer simulation of soft matter including the use and development of polarizable force fields, and the quantum-mechanical calculation of various molecular and atomic properties.