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Professor Laura Gagliardi has been awarded a three-year grant, totaling $480,000, from the Department of Energy, Basic Energy Science, within the Heavy Element Chemistry Program for her proposal, Multiconfigurational Quantum Chemical Study of Actinide and Lanthanide Containing Systems.
Gagliardi's research group will develop and employ quantum chemical models in order to study the chemistry of systems containing actinides and lanthanides in the gas phase, in low temperature matrices, and in condensed phase. The proposed research will involve a strong collaboration with several American experimental groups working on actinide chemistry.
Gagliardi and her group will study the interaction of actinides with biomolecules, which may occur in the case of contamination by actinides. The heavy elements can interact with different biomolecules and compete for the biological sites of essential metallic ions, exerting adverse effects on and altering the functions of enzymes, proteins or nucleic acids. The researchers will study single molecule magnets (SMMs) containing several uranium atoms, with bridging arene group. SMMs exhibit stable magnetization purely of molecular origin and not caused by the long-range ordering of magnetic moments in the bulk. They have a great potential for applications such as data storage of ultra-high density.
Gagliardi's researchers also will investigate actinide chemistry in solution, which is related to the separation, transportation in the environment, and safety of nuclear waste disposal.
In order to address these problems, they will employ state-of-the-art quantum chemical methods, including multireference methods, which are currently developed in Gagliardi’s group, and classical simulation techniques based on force fields derived from first principles.