The Gagliardi group develops novel wave function-based quantum chemical methods and applies them to study problems related to renewable energies. We combine multireference theories with density functional theory. We develop force-fields from first principles to be used in classical simulations. We employ these methods to explore molecular systems and materials relevant to catalysis, carbon dioxide separations, photochemical processes, spectroscopy and heavy-element chemistry.
Laura Gagliardi's Publications
Quantum Chemical Methods Development
We explore multireference methods based on the active space formalism and find ways to simplify them and make them affordable for realistic systems. We also combine multireference methods with density functional theory with the aim of being able to study middle-to-large size systems at an affordable cost. We are currently working on Multiconfiguration Pair-Density Functional Theory (MC-PDFT), a generalization of DFT based on multiconfigurational wave functions. MC-PDFT is especially useful for multireference systems including those containing transition metals, excited states, transition states, and other open-shell systems not well described by a single Slater determinant.
Catalysis
We model catalysis, spectroscopy and photochemistry of molecular systems containing transition metals and also catalytic phenomena involving metal or metal-oxide clusters attached to a support, like, for example, a metal-organic framework. We focus on various classes of reactions including the conversion of natural gas from gas and vapor to liquid via hydrocarbon oligomerization or partial oxidation (alcohol formation). We utilize density functional theory- and wave function-based methods to study synthesis and catalytic reactions and aid in the characterization of the materials.
Gas Separation
We computationally explore phenomena related to gas separation by employing a combination of quantum chemical methods and classical simulation techniques. For this purpose we develop force-fields from first principles to be used in classical simulations.
Actinide Chemistry
We model actinide and transactinide chemistry, with the aim of understanding the chemical bonding in molecular species and the processes that govern the formation of actinide-based materials relevant to the spent nuclear fuel reprocessing.
University of Bologna, Italy
M.S.
1992
University of Bologna, Italy
Ph.D.
1997
Post Doctorate University of Cambridge, UK
1999
University of Palermo (Italy)
Assistant Professor
2004
University of Geneva (Switzerland)
Associate Professor
2009
University of Minnesota
Professor
2020
For a Full List of Laura Gagliardi's publications, see - https://scholar.google.com/citations?user=7rJTBR0AAAAJ&hl=en
The Pauling Medal Award
2023
Elected Member of the German National Academy of Sciences Leopoldina
2022
Fred Kavli Innovations in Chemistry Lecture
2022
Elected Foreign Member of the Accademia dei Lincei
2021
Faraday Lectureship Prize of the Royal Society of Chemistry
2021
Elected Member of the National Academy of Sciences
2021
Elected Member of the American Academy of Arts and Sciences
2020
Bourke Award of the Royal Society of Chemistry
2016
Isaiah Shavitt Lectureship award, Technion - Israel Institute of Technology
2016
Swiss National Science Foundation Grant
2010
Annual award of the International Academy of Quantum Molecular Science to scientists under 40
2004
Peter Debye Award in Physical Chemistry from the American Chemical Society
2020
Elected Member of the International Academy of Quantum Molecular Science
2019
Award in Theoretical Chemistry from the Physical Chemistry Division of the American Chemical Society
2019
Elected Member of Academia Europea
2018
Humboldt Foundation Research Award
2018
Elected Member of the World Association of Theoretical and Computational Chemists
2017
Fellow of the American Physical Society (APS)
2016
Fellow of the Royal Society of Chemistry
2016
Anderson, Gagliardi and Wuttig groups collaborate on CD4DC Initiative
Gagliardi Group Develops New Method to Better Describe the “In-Between” Stages of Chemical Reactions
Gagliardi Group Helps to Unravel the Mysteries of Copper-Catalyzed Nitrogen Coupling
Laura Gagliardi awarded the 2023 Pauling Medal Award for Outstanding Achievements in Chemistry