Theory, Computation and Machine Intelligence for Reticular Chemistry
Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry
The University of Chicago
I will describe the synergies of theory, computation, and machine intelligence to expedite the discovery of innovative reticular materials, with a particular focus on their application in catalysis and water harvesting. I will first discuss our current endeavors in understanding and optimizing the water-harvesting
potential of metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) by the elucidation of the water-filling mechanism. I will then present a comprehensive computational and data-driven investigation, complemented by experimental work, focusing on sulfur-based MOFs for electrocatalytic transformations relevant to hydrogenation and CO2 reduction. The computational insights have played a pivotal role in guiding the synthesis of novel MOFs. Initiating our study with previously reported Fe4S4 chain coordination polymers, we systematically explore the influence of alternative linkers and counter-cations on the material’s structure. This investigation aims to tailor these materials into porous 2D or 3D frameworks. Notably, our efforts have resulted in the development of a computational workflow for MOF and COF structure prediction.
Born and raised in Italy, Gagliardi pursued her undergraduate and graduate education there, obtaining her Ph.D. in theoretical chemistry from the University of Bologna in 1997. Following her doctoral studies, she embarked on a postdoctoral research associate position at the University of Cambridge UK.
In 2002, Gagliardi began her academic career as an assistant professor at the University of Palermo. Subsequently, in 2005, she assumed the role of associate professor at the University of Geneva in Switzerland. In 2009, she joined the University of Minnesota as a professor of chemistry. In 2020, Gagliardi transitioned to the University of Chicago, assuming the Richard and Kathy Leventhal Professorship. She has served as the director of the Chicago Center for Theoretical Chemistry from 2020 to 2023.
Gagliardi has been involved in directing research centers funded by the U.S. Department of Energy (DOE). From 2014 to 2022, she served as the director of the DOE-funded Energy Frontier Research Center called the Inorganometallic Catalyst Design Center. Since 2022, she has taken on the directorship of another DOE-funded Energy Frontier Research Center named the Catalyst Design for Decarbonization Center.
Gagliardi is a theoretical quantum chemist who has made significant contributions to the advancement of electronic structure methods and their application in elucidating intricate chemical systems. Alongside her research group, she focuses on the development of theories and methods tailored for quantum computing. Moreover, she actively engages in the design of innovative materials capable of carbon capture and water harvesting from the atmosphere and decarbonization. Her overarching research objectives revolve around the utilization of cutting-edge theoretical approaches to investigate energy-related chemical systems and materials.
Gagliardi has received numerous prestigious accolades and recognitions from the chemistry community. Some of her notable achievements include:
- Pauling Medal of the American Chemical Society (2023)
- Kavli Innovations in Chemistry Lecture (2022)
- Faraday Lectureship Prize of the Royal Society of Chemistry (2021)
- Peter Debye Award in Physical Chemistry from the American Chemical Society (2020)
- Award in Theoretical Chemistry from the Physical Chemistry Division of the American Chemical Society (2019)
- Humboldt Research Award (2018)
- Bourke Award of the Royal Society of Chemistry (2016)
Furthermore, Gagliardi holds memberships in esteemed scientific academies, including:
- Elected Member of the USA National Academy of Sciences (2021)
- Elected Member of the American Academy of Arts and Sciences (2020)
- Elected Member of the German National Academy of Sciences Leopoldina (2022)
- Elected Member of the Italian Accademia Nazionale dei Lincei (2021)
- Elected Member of the International Academy of Quantum Molecular Science (2019)
- Elected Member of Academia Europaea (2018)
Additionally, Gagliardi serves as the Editor-in-Chief for the ACS Journal of Chemical Theory and Computation, which is a leading journal in the field of theoretical chemistry.