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  • 01/16/19

    Professor Gagliardi receives 2019 Award in Theoretical Chemistry

Professor Laura Gagliardi has received the 2019 Award in Theoretical Chemistry from the Physical Chemistry Division of the American Chemical Society (ACS). She was honored "for her contributions to the development of quantum chemical methods and their application to multireference systems containing metals, relevant to catalysis, and excited states."

With this award the Physical Chemistry Division of the American Chemical Society recognizes the most outstanding scientific achievements of members of the Division. The 2019 recipients will be honored at the fall 2019 ACS National Meeting in San Diego.

Gagliardi is one of the most highly accomplished theoretical and computational chemists in the world, internationally known for her contributions to the development of electronic structure methods and their use for understanding complex chemical system. Her work involves the prediction and modeling of chemical phenomena by means of advanced chemical computation.

She leads the highly collaborative and multi-disciplinary Inorganometallic Catalyst Design Center, which is an Energy Frontier Research Center funded by the Department of Energy and based at the University of Minnesota. This center focuses on the computationally guided discovery of a new class of energy-science-relevant catalytic materials and the underlying structure–function relationships that will guide further catalyst discovery.

Professor Laura Gagliardi in her lab

Gagliardi develops new electronic-structure methods that have led to paradigm-shifting improvements in the understanding of complex inorganic systems and their properties, which are important for applications ranging from energy sustainability to nuclear waste management. Her work on chemical bonds has changed the way chemists think about how metal atoms interact by showing that one could go beyond a quadruple bond. This new way of thinking about chemical bonds has had a deep effect on physical chemistry, inorganic chemistry, and materials science.

Another major discovery from Gagliardi’s research group includes the characterization of the range of possible structures and properties associated with a relatively new class of nanostructured materials called metal organic frameworks (MOFs). Recently, she developed a methodology to simulate CO2 capture within MOFs, possibly leading to the capture of greenhouse gas from the atmosphere and waste streams.

Professor Gagliardi is also an expert in electronic spectroscopy, employing multi-reference quantum chemical methods to explain phenomena involving excited states of system containing transition metals and also organic molecules. In the last five years, she has worked with experimentalists to understand the nature of metal-metal multiply bonded systems, their excited state properties, and their contribution to photo-catalysis phenomena.

She has improved the methodology for wave function modeling of transition metal systems that are not addressable with conventional routes. She is now working on new density functional methods that will extend the range of systems amenable to quantitative prediction even further in collaboration with Professor Donald Truhlar.

Her research, "Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems," was recently featured in the Royal Society of Chemistry's Celebrating Excellence in Research: 100 Women of Chemistry.

Gagliardi is a Distinguished McKnight University Professor, Member of Academia Europaea, Fellow of the American Physical Society, Fellow of the Royal Society of Chemistry, and recipient of the Bourke Award from the Royal Society of Chemistry. She is associate editor of the Journal of Chemical Theory and Computation.

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.