Eline Desmedt

After obtaining her Master of Sciences in Chemistry at the VUB, Eline joined the ALGC in October 2019 research group as a post-graduate researcher under the supervision of Prof. Dr. Frank De Proft. This research project studies the substituted electrophilic aromatic bromination reactions in different homogenous environments using both static Density Functional Theory (DFT) calculations and Metadynamic simulations. In November 2020, Eline obtained an FWO PhD fellowship for fundamental research under the supervision of Prof. Dr. Mercedes Alonso and Prof. Dr. ir. Freija De Vleeschouwer. During this fellowship, she takes up the challenge to rationally design molecular photoswitches for nonlinear optical applications. As the most effective optical switches probably remain to be discovered, quantum chemistry tools and so-called inverse design techniques will play a prominent role in reducing the trial-and-error approach for synthesizing new switches. Hence, a full characterization of the thermal stability and photophysical properties is essential to build a conceptual framework for designing photoswitches. Next, the most optimal functionalizations of the current photoswitch will be identified enhancing their optical contrasts through inverse design using the best first search algorithm. Finally, the unchartered chemical compound will be explored using stochastic search algorithms to discover new photoswitch scaffolds. This innovative approach will help to expand the molecular landscape available for optical switching applications. Besides, my research she is highly interested in learning and passing on my knowledge to her peers and students. She is teaching the exercise and lab sessions of several bachelor courses on general chemistry and quantum chemistry. On top of that, she supervised a bachelor and master thesis on optimizing the nonlinear optical ratios of functionalized molecular switches using inverse design.

Selected Publications 

E. Desmedt, D. Smets, T. Woller, M. Alonso, F. De Vleeschouwer, Designing hexaphyrins for high-potential NLO switches: The synergy of core-modifications and meso-substitutions, Phys. Chem. Chem. Phys. 2023. doi:10.1039/D3CP01240A

R. O. Iakovenko, D. Chrenko, J. Kristek, E. Desmedt, F. Zalesak, F. De Vleeschouwer, J. Pospisil, Heteroaryl sulfonamide synthesis: Scope and limitations, Org. Biomol. Chem. 2022, 20, 3154-3159. doi:10.1039/D2OB00345G

E. Desmedt, T. Woller, J. L. Teunissen, F. De Vleeschouwer, M. Alonso, Fine-tuning of nonlinear optical contrasts of hexaphyrin-based molecular switches using inverse design, Front. Chem. 2021, 9, 786036. doi:10.3389/fchem.2021.786036

F. Peccati, E. Desmedt, J. Contreras-García, A regression approach to accurate interaction energies using topological descriptors, Comput. Theor. Chem. 2019, 1159, 23–26. doi:10.1016/j.comptc.2019.05.002