Development and Application of Computational Models to Characterize Phenomena of Chemical, Biological, and Environmental Interest
These researchers develop, code, and apply novel and/or established classical and quantum mechanical methodologies to model chemical structures, properties, and reactivities. Current areas of focus include:
- Modeling the factors that lead to improved performance of water-splitting catalysts in dye-sensitized solar cells
- Rationalizing structure, reactivity, and experimental isotope effects in metalloenzyme systems and small-molecule models that activate molecular oxygen
- Elucidating the factors controlling the thermochemistry of renewable polymer polymerization catalysts
- Predicting structure/spectroscopy correlations for nuclear magnetic resonance
- Explaining oxidative transformation mechanisms for environmental contaminants containing aromatic amines
- Modeling detoxification mechanisms for chemical weapons agents and simulants
- Designing catalysts for the capture and transformation of the greenhouse gas carbon dioxide
- Including condensed-phase effects in quantum chemical calculations
- Modeling the growth of actinide oxide nanostructures
- Characterizing processes taking place at liquid/solid or liquid/nanoparticle interfaces
A bibliography of this group’s publications is attached. A Research Spotlight about this group's work appeared on the MSI website in May 2014.
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