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Computational Core

Dr. Randall Hall


The Computational Core supports the work of the Center by calculating the properties and reactivities of models for metal oxide ultrafine particles (UFPs) and fine particles (FPs). The Computational Core will provide the first calculations of the thermodynamic and kinetic properties of EPFR-forming reactions, the structures of the resulting EPFR-transition metal complexes, the structures of metal oxide nanoclusters, and the reaction kinetic parameters of some key, surface-mediated, dioxin-forming reactions.