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My research is focused on the application of quantum chemical methods to investigate the structure, reactivity and properties of organic and organometallic compounds of biological and technological interest. I combine theoretical and computational tools to study chemical systems and reactions for applications in molecular electronics, catalysis and biomedicine. I develop conceptual models for the rational design of (bio)molecules and materials with optimal and specific properties. In the field of aromaticity, my research interests include the development, implementation and application of new aromaticity indices to quantify Hückel and Möbius aromaticity. I am involved in interdisciplinary research networks and my research is often done in close collaboration with experimental groups from different disciplines, including chemistry, physics and biology. Since September 2011, I am working as a postdoctoral research associate at the Vrije Universiteit Brussel (VUB) funded by the Marie Curie research network and the Research Foundation Flanders. During this period, I established new research lines in the ALGC research group focused on the rational design of π-conjugated materials for high-performance electronic devices, organometallic chemistry and noncovalent interactions in organic and biological systems. Since 2016, I am appointed as 10%ZAP at the VUB. In the field of organic electronics, the ongoing research project aims to ultimately develop a novel type of molecular switches involving a topological transformation between Hückel and Möbius structures. More specifically, we aim to (i) identify the switching mechanism for bistable and tristable expanded porphyrins and effective stimuli for triggering Hückel-Möbius topological switches, (ii) establish the structure–property relationship between molecular topology, aromaticity and nonlinear optical properties for these compounds, (iii) propose topology-controlled expanded porphyrins and transition metal complexes with tunable electronic and optical properties for efficient molecular switching devices and (iv) computationally explore the electrical conductance for the different states of the most promising topological switches. Another research topic concerns the understanding of the strength and nature if noncovalent interactions involving aromatic and aliphatic groups in close collaboration with Dr. Contreras-García (CNRS, Paris). Through the application of dispersion-corrected density functional theory, energy decomposition analysis and the non-covalent interaction method, we have identified new types of noncovalent interactions that are currently being exploited in the design of novel carbon-based materials and peptidomimetics in collaboration with experimental groups. In this field, we have recently proposed a new method to characterize the hydrogen bonds in proteins that outperform conventional methods. Finally, part of my research ALGC is devoted to the theoretical study of low-valent main-group metal complexes for applications as catalysts in collaboration with Prof. Dostál and Prof. Ruzicka from the University of Pardubice (Czech Republic). We are particularly interested in using high-level theoretical methods to study the electronic structure and bonding of reactive main group species to obtain mechanistic insight into the reactions they undergo.
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Vrije Universiteit Brussel • Algemene Chemie • Pleinlaan 2 • 1050 Elsene • Tel.: 02/629.33.09 • Webmaster • 2009