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Research Abstracts Online
January - December 2011

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University of Minnesota Twin Cities
College of Science and Engineering
Department of Civil Engineering

PI: William A. Arnold, Associate Fellow

Computational Study of Photochemical Excited States

Much of this researcher’s recent experimental work has looked at the photochemical transformations of organic chemicals in aquatic systems. In the literature, such reactions are beginning to be explored using time dependent-density functional theory. This project focuses on learning to conduct and performing such calculations on a variety of molecules. The computational methods will be used to find singlet and triplet excited state energies. The role of the solvent will also be explored. Such calculations will be used to rationalize experimental observations.