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  • 08/26/19

    Professor Gagliardi receives 2020 Peter Debye Award in Physical Chemistry

Professor Laura Gagliardi has received the American Chemical Society's 2020 Peter Debye Award in Physical Chemistry. She is honored for her leadership in developing and applying quantum mechanical electronic structure methods to multi-configurational problems in bonding, catalysis, and inorganometallic chemistry.

Gagliardi is one of the most highly accomplished theoretical and computational chemists in the world, a leader in combining quantitative applications to complex systems leading to the development of new quantum mechanical methods. She is one of the few women currently represented at the very top of this area of science, and is the first woman to receive the Peter Debye Award, joining her colleague Regents Professor Donald Truhlar who received this honor in 2006.

"What sets Laura apart is her unusually broad perspective arising from a background spanning physical, inorganic, and organic chemistry as well as her ability to develop and use computational tools to address especially challenging molecular and materials problems," said Regents Professor Truhlar. "She is a fearless quantum chemist who tackles the hardest problems and has achieved unprecedented synergy with experimental collaborators, pushing computational chemistry to limits beyond our wildest dreams in solving practical chemical problems."

Gagliardi has developed novel electronic-structure methods and applied them to paradigm-shifting improvements in the understanding of complex inorganometallic systems and their properties. Such systems, which are critically important for applications ranging from energy sustainability via new catalytic processes to nuclear waste management, feature metal atoms that contain many potentially unpaired electrons, making them difficult to evaluate with standard quantum chemical models. 

Professor Gagliardi has successfully tackled those problems, spearheading the development of theories for the treatment of previously unaccessible larger and more complex molecules. Her seminal work on the uranium molecule U2, showing that it has a quadruple bond, changed the way chemists think about how metal atoms interact, and has had a deep impact on chemical theory and chemistry in general.

Working with Truhlar, she is bringing her unique combination of theoretical and applications know-how and applications to a new theory called multi-configuration pair-density functional theory (MC-PDFT). MC-PDFT is a new formulation of density functional theory that has the advantage that the reference wave function has the correct spin symmetry and can describe bond dissociation and electronic excitations in a physically correct way. The method has been successful in a variety of applications, and is opening larger and more complex strongly correlated systems, for example large polyacenes, to accurate computation.

Some of Gagliardi's major accomplishments on the applications side include extensive computational characterization of the possible structures and properties associated with a new class of nanostructured materials known as metal organic frameworks (MOFs). She has developed a methodology to simulate CO2 capture within MOFs by deriving a systematic procedure to generate force fields from high-level quantum chemical calculations. Recently, she has been addressing catalytic phenomena involving MOFs as part of the activities of the Inorganometallic Catalyst Design Center, an Energy Frontier Research Center for which she serves as director and lead principal investigator. In collaboration with several experimentalists and other theorists, she has made great strides in the characterization and design of supported single-site catalysts in MOFs and explaining their mechanisms. 

Gagliardi has been honored with a number of awards, including being named a Distinguished McKnight University Professor, recipient of the 2019 Award in Theoretical Chemistry from the Physical Chemistry Division of the American Chemical Society, Humboldt Foundation Research Award and Bourke Award of the Royal Society of Chemistry, member of Academia Europaea and the International Academy of Quantum Molecular Science, elected board member of World Association of Theoretical and Computational Chemists, and Fellow of the American Physical Society and the Royal Society of Chemistry. She is associate editor of the Journal of Chemical Theory and Computation, which is the leading theoretical chemistry journal in the world.

Gagliardi earned her doctorate from the University of Bologna, Italy, and was a post-doctorate at the University of Cambridge. She joined the University of Minnesota Department of Chemistry faculty in 2009, after working in Palermo and Geneva.

More information about the 2020 American Chemical Society award winners is available in C&EN's Aug. 26 edition.