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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
• Characterizing the dynamics of charge transfer in molecular wires and at complex interfaces
• Modeling the use of metal-organic frameworks to serve as supports for catalysis of chemical transformations
• 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, particularly as it influences solvatochromism and redox properties

Stories about this group's work have been featured on the MSI website:

• October 2016: A New Method for Creating a Catalyst on a Metal-Organic Framework
• December 2015: A New Metal-Organic Framework for Catalysis
• May 2014: Using Computational Chemistry to Solve Energy Challenges.