Research

Research Priorities: Development of quantum chemical methods, catalysis, spectroscopy, photochemistry, quantum materials

Laura Gagliardi is an Italian-American chemist. She develops novel quantum chemical methods and applies them to study phenomena related to sustainable energies. Using the methods she develops, she also investigates molecular systems and materials which are relevant for catalysis, carbon separation, photochemical processes, spectroscopy, and heavy metal chemistry.

Together with her team, Laura Gagliardi combines multi-reference theories with density functional theory. She uses classic simulations as well as progressive quantum and data science in order to discover and better understand the next generation of chemical systems and materials. These systems are practically applied in the areas of sustainability, nuclear waste disposal, and energy and water extraction.

For example, Laura Gagliardi and a team of researchers studied how water molecules from the air become trapped in metal-organic frameworks (MOFs) and how this might be a way to extract clean drinking water in the future. In certain aluminium-based MOFs, water molecules are trapped particularly well in the cavities. This is even the case with very low humidity, for example in deserts. The heat of the sun then squeezed water from the MOF.

Using x-ray crystallography and quantum chemical calculations, Laura Gagliardi was able to examine the cavities of the MOFs and analyse the underlying mechanism on the atomic level. As water molecules behave differently depending on environmental temperature and humidity, these insights can be used to help create MOFs which are optimised for certain environmental conditions. Laura Gagliardi also works on more sustainable catalysts, more efficient photovoltaics, and more reliable qubits.

Career

• since 2020 Richard and Kathy Leventhal Professor, Department of Chemistry, University of Chicago, Chicago, USA
• since 2020 Director, Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, USA
• 2014-2020 Distinguished McKnight Professor, University of Minnesota, Minneapolis, USA   
• 2012-2020 Director, Chemical Theory Center, University of Minnesota, Minneapolis, USA  
• 2009-2020 Professor, University of Minnesota, Minneapolis, USA  
• 2006-2008 Associate Professor, University of Geneva, Geneva, Switzerland  
• 2000-2005 Assistant Professor, University of Palermo, Palermo, Italy  
• 1998-1999 Postdoctoral Fellow, University of Cambridge, Cambridge, UK
• 1997 Ph.D. in Theoretical Chemistry, University of Bologna, Bologna, Italy

Functions

• since 2022 Editor in Chief, Journal “Chemical Theory and Computation” (ACS), USA
• 2021 Associate Editor, Journal of the American Chemical Society (ACS), USA
• 2021-2026 Member, Board of Directors, Physical Division, ACS, USA
• since 2020 Diversity Committee, Department of Chemistry, University of Chicago, Chicago, USA
• since 2019 Member, Chemical Science Roundtable, Engineering and Medicine, National Academy of Sciences, USA
• since 2018 Associate Editor, Journal of Catalysis, USA
• 2017-2020 Member, Board of Directors, Division of Chemical Physics, American Physical Society, USA
• 2016-2020 Associate Editor, Journal of Chemical Theory and Computation, USA
• 2013-2016 Member, Advisory Board, Physical Chemical Division, ACS, USA
• 2012-2013 Member, Board of Directors, Theoretical Chemistry Subdivision, ACS, USA
• Member, Editorial Board: since 2019 Physical Chemistry Chemical Physics, since 2015 Chemical Reviews, since 2014 ACS Central Science, 2014 - 2016 Inorganic Chemistry, 2013 - 2018 The Journal of the American Chemical Society, 2012 - 2016 Journal of Chemical Theory and Computation, 2011 - 2016 Journal of Physical Chemistry, since 2009 Theoretical Chemistry Accounts

Projects

• 2022-2026 Director and Principal Investigator, Catalyst Design for Decarbonization Center (CD4DC), U.S. Department of Energy, USA
• 2022-2025 Principal Investigator, Diffusion of Water Confined in Patterned Hydrophilic-Hydrophobic Nanopores, National Science Foundation (NSF), USA and German Research Foundation (DFG), Germany
• 2022-2024 Principal Investigator, Exascale Multireference Wave Function Theory Method for Polymer Upcycling Catalysis, U.S. Department of Energy, USA
• 2020-2024 Principal Investigator, Multi-Configuration Pair-Density Functional Theory for Magnetic Systems, Air Force Office of Scientific Research (AFOSR), USA
• 2020-2024 Co-Principal Investigator, GE Additively Manufactured Integrated Reservoir to Extract Water Using Adsorbents and Thermally-Enhanced Recovery (AIR2WATER), Defense Advanced Research Projects Agency (DARPA) and General Electric (GE) Company, Boston, USA
• 2017-2022 Co-Principal Investigator, Actinide Center of Excellence National Nuclear Security Administration, U.S. Department of Energy, USA
• 2015-2024 Principal Investigator, Multi-Configuration Pair-Density Functional Theory (CHE-1464536), NSF, USA
• 2014-2022 Director and Principal Investigator, Inorganometallic Catalyst Design Center, Energy Frontier Research Center (EFRC), University of Chicago, Chicago, USA – U.S. Department of Energy, USA
• 2012-2022 Principal Investigator, Nanoporous Materials Genome Center (NMGC), U.S. Department of Energy, USA
• 2012-2021 Director, Principal Investigator and Co-Principal Investigator, Predictive Hierarchical Modeling of Chemical Separations and Transformations in Functional Nanoporous Materials: Synergy of Electronic Structure Theory, Molecular Simulations, Machine Learning, and Experiments, U.S. Department of Energy, Washington USA
• 2010 Grant, Swiss National Science Foundation (SNF), Switzerland
• 2009-2022 Principal Investigator, Quantum Chemical Treatment of Strongly Correlated Magnetic Systems Based on Heavy Elements, U.S. Department of Energy, USA

Honours and Memberships

• 2023 Pauling Medal, American Chemical Society, USA
• since 2022 Member, German National Academy of Sciences Leopoldina, Germany
• since 2021 Member, National Academy of Sciences, USA
• 2021 Faraday Lectureship Prize, Royal Society of Chemistry, UK
• since 2020 Member, American Academy of Arts and Sciences, USA
• 2020 Peter Debye Award in Physical Chemistry, The American Chemical Society, USA
• since 2019 Member, International Academy of Quantum Molecular Science
• 2019-2020 McKnight Presidential Foundation Professor, University of Minnesota, Minneapolis, USA   
• 2019 Award in Theoretical Chemistry, Physical Chemistry Division, American Chemical Society, USA
• since 2018 Member, Academia Europea
• 2018 Humboldt Foundation Research Award, Humboldt Foundation, Bonn, Germany
• since 2017 Member, World Association of Theoretical and Computational Chemists
• 2016 Fellow, American Physical Society (APS), USA
• 2016 Fellow, Royal Society of Chemistry, UK
• 2016 Bourke Award, Royal Society of Chemistry, UK
• 2016 Isaiah Shavitt Lectureship Award, Technion – Israel Institute of Technology, Haifa, Israel
• 2015 Visiting Professor, École Normale Supérieure de Chimie de Paris, Paris, France
• 2005 Visiting Scholar, Department of Chemistry, Lund University, Lund, Sweden
• 2003, 2005 Visiting Scholar, Department of Chemistry, University of Tokyo, Tokyo, Japan