Modern computational chemistry methods on advanced computer architectures are now capable of predicting the properties of transition metal and metal oxide clusters including their reactivity with enough reliability to provide useful information, for example, the energetics of catalytic reactions. Benchmarks of electronic structure methods for metal oxides will be described. Coupled cluster CCSD(T) theory has been used to provide benchmark values for the reactivity of metal oxide clusters including normalized clustering energies, Lewis acidities from fluoride affinities, and electron affinities for redox. The prediction of properties of transition metal aton clusters will be described. New approaches for predicting the growth of nanoparticles of metal oxides will be described.

Computational studies of catalytic biomass conversion

2019 Fall National Meeting

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