Laura Gagliardi

Gagliardi’s research 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.

Gagliardi has received the Peter Debye Award in Physical Chemistry of the American Chemical Society, the Award in Theoretical Chemistry from the Physical Chemistry Division of the American Chemical Society, the Humboldt Research Award, and the Bourke Award of the Royal Society of Chemistry, among others. She is a fellow of the American Academy of Arts and Sciences, the American Physical Society, and the Royal Society of Chemistry. She is a member of Academia Europaea, the International Academy of Quantum Molecular Science, and the World Association of Theoretical and Computational Chemists. She is an associate editor of the Journal of Chemical Theory and Computation, which is the leading theoretical chemistry journal in the world.