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The Gagliardi group develops novel wave-function based quantum chemical methods and applies them to study problems related to renewable energies.
Significant experimental efforts are focused on finding the optimal metal-organic frameworks (MOFs) to capture carbon dioxide from flue gas streams. Molecular simulations are highly desirable in order to predict the adsorption properties of these materials, and to guide experimental efforts. We are developing a multi-scale theoretical approach in which wave-function based calculations are performed on the MOF fragments to analyze the nature of the various interactions with carbon dioxide,and to develop first principle force-fields for these systems for subsequent classical simulations.
Motivation for research in heavy element chemistry is driven by the need for nuclear waste remediation as well as interest in new fuel sources. Through the use of quantum chemical methods, we study systems including novel uranyl peroxide clusters, high-ordered bonds between main group elements with uranium, and organometallic systems containing lanthanides and actinides. We are interested in structure, reactivity and spectroscopy of such actinide containing compounds.
We investigate reactions that efficiently split water to generate molecular hydrogen and we contribute to the design of latest-generation metal-based catalysts. We are also interested in metal-metal multiple bonds.
We develop post-CASSCF wave function based method which can be used to study strongly correlated systems. The Split-CAS and GASSCF method can describe active spaces containing more than thirty electrons in thirty orbitals.