The Faculty of Science, in collaboration with the Molsys Research Unit and the Department of Chemistry, is pleased to invite you to a lecture by Professor Laura Gagliardi (University of Chicago), given as part of the Syensquo Chair in Chemistry of the Solvay International Institutes awarded to her in 2025.
The lecture, entitled "Theory, Computation and Machine Intelligence for Reticular Chemistry". The subject matter resonates with the work of Susumu Kitagawa, Richard Robson and Omar M. Yaghi, who were recently awarded the Nobel Prize in Chemistry for their research into reticular materials (MOFs) and their mastery of porous architectures at the molecular scale.
Practical info
Galerie des Arts, bât. B7b, amphi. 142
October 23, 2025, 11:30 am
A welcome coffee will be offered from 10:00 am to participants, who will have the opportunity to meet the speaker.
To ensure that the event runs smoothly, please register by October 21, 2025.
This event is supported by the Société Royale des Sciences de Liège.
Pre Laura Gagliardi is an internationally renowned theoretical chemist specializing in the development of catalysis models for the energy transition.
Professor Laura Gagliardi (University of Chicago) has received many recognitions, including the Peter Debye Award in Physical Chemistry from the American Chemical Society in 2020; the Award in Theoretical Chemistry from the Physical Chemistry Division of the American Chemical Society in 2019, the Humboldt research award in 2018; and the Bourke Award of the Royal Society of Chemistry in 2016. Laura is an Elected Member of the American Academy of Arts and Sciences (2020), the International Academy of Quantum Molecular Science (2019) and Academia Europaea (2018). She also serves as an Associate Editor for the Journal of the American Chemical Society. In addition to her dedication to science, Laura is a strong advocate for women in science, technology, engineering, and mathematics.
This talk will highlight how theory, computation, and machine intelligence synergize to accelerate the discovery of reticular materials with applications in water harvesting, CO₂ capture, and catalysis.
I will begin with our computational studies of metal–organic frameworks (MOFs) and covalent organic frameworks (COFs) for water harvesting. By elucidating the water-filling mechanism through advanced electronic structure methods, molecular simulations, and data-driven models, we have identified structural features that control adsorption thermodynamics and guide framework design [1,2]. Building on these insights, I will discuss recent computational– experimental advances in applying COFs for direct CO₂ capture from air, where modeling has been essential in understanding the structure–property relationships that govern uptake and selectivity [3].
In the second part of the talk, I will present our integrated computational and experimental investigation of catalytic MOFs, with a focus on the introduction of metal–sulfur active sites via post-synthetic modification [4]. Here, quantum chemical calculations provided mechanistic insight into hydrogenation catalysis, elucidating how the incorporation of sulfur alters electronic structure and catalytic pathways. Computation not only explained observed reactivity but also enabled the rational design of frameworks with tunable catalytic properties.
[1] N. Hanikel, D. Kurandina, S. Chheda, Z. Zheng, Z. Rong, S. E. Neumann, J. Sauer, J. I. Siepmann, L. Gagliardi, and O. M. Yaghi, MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting, ACS Cent. Sci., 2023, 9, 551–557
[2] H. L. Nguyen, A. Daru, S. Chheda, A. H. Alawadhi, S. E. Neumann, L. Wang, X. Bai, M. O. Alawad, C. Borgs, J. T. Chayes, J. Sauer, L. Gagliardi, and O. M. Yaghi, Pinpointing the Onset of Water Harvesting in Reticular Frameworks from Structure, ACS Cent. Sci., 2025, 11, 665–671
[3] Z. Zhou, T. Ma, H. Zhang, S. Chheda, H. Li, K. Wang, S. Ehrling, R. Giovine, C. Li, A. H. Alawadhi, M. M. Abduljawad, M. O. Alawad, L. Gagliardi, J. Sauer, and O. M. Yaghi, Carbon Dioxide Capture from Open Air Using Covalent Organic Frameworks, Nature, 2024, 635, 96–101.
[4] H. Xie, M. A. Khoshooei, M. Mandal, S. M. Vornholt, J. Hofmann, L. M. Tufaro, K. O. Kirlikovali, D. A. Grimes, S. Lee, S. Su, S. Reischauer, D. Sengupta, K. Fahy, K. Ma, X. Wang, F. Sha, W. Gong, Y. Che, J. G. Vitillo, J. S. Anderson, J. M. Notestein, K. W. Chapman, L. Gagliardi, and O. K. Farha, Introducing Metal–Sulfur Active Sites in Metal–Organic Frameworks Via Post-Synthetic Modification for Hydrogenation Catalysis, Nature Chem., 2025. DOI:10.1038/s41557-025-01876-y
This workshop gathers theoretical physicists to foster innovative ideas on the foundations of the quantum theory and the innovation of quantum technologies.
La Faculté des Sciences a le privilège d’accueillir le Professeur Nicolas Cerf (QuIC, Université libre de Bruxelles) dans le cadre de la Chaire Francqui au titre belge.
