My name is Larissa Schaper and I joined the CMC group in 2019. My research interests are in the field of the computationally investigation of metal-organic frameworks (MOFs). For my bachelor thesis, I focused on structure prediction of copper paddle‑wheel MOF structures with symmetry-reduced linkers by applying the Reverse Topological Approach.
I stayed in the CMC group during my master studies and investigated the breathing phase behavior of flexible MOF systems. Based on Force Field calculations, I simulated the structural transition from the open to the closed pore form by exposing an external pressure via so-called pressure bath particles to MOF nanocrystallites.
Read more about this research in my first publication.
Currently, I continue the research on finite size systems by experimenting with different computational methods to control those systems and to figure out guest adsorption behavior during my PhD studies.
Last update: January 2023