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We model catalysis, spectroscopy and photochemistry of molecular systems containing transition metals and catalytic phenomena involving metal or metal-oxide clusters attached to a support, such as metal-organic frameworks (MOFs).  Examples of recent published studies have examined C-H bond activation in methane, electrocatalytic hydrogen evolution, and methane oxidation to methanol.  We utilize density functional theory and wave function-based methods to study synthesis and catalytic reactions that aid in the characterization of the materials, combined quantum mechanical/molecular mechanics methods and data science.