Prof. Dr. Mercedes Alonso Giner

Mercedes obtained her PhD in Chemistry in 2008 at the Complutense University of Madrid, her thesis being rewarded as the best 2008 Chemistry Ph.D. thesis. In September 2011, she joined the ALGC group as a Marie-Curie postdoctoral fellow. At present, she is assistant professor (10% ZAP) and postdoctoral associate funded by the FWO. Her research exploits modern computational tools and conceptual methods towards the understanding and prediction of new organic or inorganic molecules as well as the design of sustainable chemical processes. Some of her recent interests include molecular switches, expanded porphyrins, main group metal catalysis, chemical systems under pressure and mechanical forces, supramolecular gels and single-molecule molecular electronics. Understanding the structure, bonding, electron delocalization and reactivity of such systems is one of the primary goals. Within her research, the development, implementation and application of aromaticity indices constitutes an important research line together with the application of neural networks and machine learning techniques for defining insightful structure-function relationships.

Selected Publications

R. Van Lommel, J. Zhao, W.M. De Borggraeve, F. De Proft, M. Alonso, Molecular dynamics based descriptors for predicting supramolecular gelation, Chem. Sci. 2020, 11, 4226–4238. doi:10.1039/D0SC00129E

H. Bauer, M. Alonso, C. Färber, H. Elsen, J. Pahl, A. Causero, G. Ballmann, F. De Proft, S. Harder, Imine hydrogenation with simple alkaline-earth metal catalysts, Nature Catalysis 2018, 1, 40–47. doi:10.1038/s41929-017-0006-0

T. Stuyver, M. Perrin, P. Geerlings, F. De Proft, M. Alonso, Conductance switching in expanded porphyrins through aromaticity and topology changes, J. Am. Chem. Soc. 2018, 140, 1313–1326. doi:10.1021/jacs.7b09464

M. Alonso, T. Woller, F.J. Martín-Martínez, J. Contreras-García, P. Geerlings, F. De Proft, Understanding the fundamental role of π/π, σ/σ and σ/π dispersion interactions in shaping carbon-based materials, Chem. Eur. J. 2014, 20, 4931–4941. doi:10.1002/chem.201400107

M. Alonso, B. Herradón, A universal scale of aromaticity for π-organic compounds, J. Comput. Chem. 2009, 31, 917–928. doi:10.1002/jcc.21377