Prof. Dr. Freija De Vleeschouwer

Freija obtained in 2006 her Master’s degree in Civil Engineering (Chemical Technology) at the Universiteit Gent and became a Doctor of Sciences in May 2010 at the VUB in the ALGC group. In 2020, she was appointed part time assistant professor (10% appointment). During her academic research career, Freija has been mainly focusing on two research lines using theoretical and computational chemistry and conceptual quantum chemical analysis tools: (I) the field of radical chemistry and intrinsic properties of free radicals, and (II) inverse molecular design. Inverse design is a theoretical approach that emerged to assist in the design of new compounds with tailored properties. In the future, the integration of machine learning in the inverse design strategy will be undertaken to facilitate and accelerate chemical space searches. She has applied inverse design in the field of optoelectronics and stable radical chemistry, a line of investigation that will be continued in the future (e.g., towards organic radical batteries). Recently, she also got interested in the effect of external stimuli on the activation of radical systems. Finally, a new line of research has been initiated involving the rational design of self-healing network (SHN) polymers through the reversible Diels-Alder reaction for different applications, in direct collaboration with the FYSC group of the VUB.

Selected Publications

L. Vermeersch, F. De Proft, V. Faulkner, F. De Vleeschouwer, Unravelling the mechanism and governing factors in Lewis acid and non-covalent Diels–Alder catalysis: different perspectives, Int. J. Mol. Sci.  2023, 24, 4938. (Invitation to Special issue “Recent Advance in Hydrogen Bonding”). doi:10.3390/ijms24054938

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, 25, 17128–17142. doi:10.1039/D3CP01240A

J.L. Teunissen, F. De Proft, F. De Vleeschouwer, Tuning the HOMO-LUMO gap of small diamondoids using inverse molecular design, J. Chem. Theory Comput. 2017, 13, 1351–1365. doi:10.1021/acs.jctc.6b01074

F. De Vleeschouwer, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft, An intrinsic radical stability scale from the perspective of bond dissociation enthalpies: A companion to radical electrophilicities, J. Org. Chem. 2008, 73, 9109–9120. doi:10.1021/jo802018b

F. De Vleeschouwer, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft, Electrophilicity and nucleophilicity index for radicals, Org. Lett. 2007, 9, 2721–2724. doi:10.1021/ol071038k