Noelle Thür

I developed a strong interest in quantum chemistry already during high school, where I became fascinated by the theoretical concepts used to describe molecular structure and interactions. What particularly attracted me to crystallography is that it provides a direct experimental framework in which these theoretical ideas and calculations can be applied to real chemical systems.

In my bachelor's thesis, I investigate the structural properties of water molecules within a hydrated form of aspirin. My work focuses on optimizing the geometry of the hydrate structure by combining crystallographic data with quantum chemical calculations. Through this approach, I aim to better understand how the hydrogen-bonding network of water is influenced by the surrounding crystal environment.