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Research Abstracts Online
January 2010 - March 2011

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

PI: Wayne L. Gladfelter

Computational Analysis of Charge Transfer Phenomena

This project is focused on the computational study of systems that the Gladfelter group is studying experimentally. These systems are the basic building blocks of the dye-sensitized solar cell (DSSC), which is also colloquially referred to as the Gratzel Cell. The researchers plan to develop not only electronic structure pictures of the dye molecules that are the central components to the DSSC, but also study via classical mechanics simulations the packing of these dye molecules in their functional environment.

The novelty of these efforts underscores the challenges that researchers face and the importance of computational and theoretical results that, in many cases, provide information that cannot be obtained experimentally. The dyes the researchers are studying by standard electronic structure methods are new molecules, and the methodology for studying the packing of the dye molecules is similarly unprecedented in the literature. The results they obtain from such computations and simulations as the ones described above provide needed (and often essential) depth to the experimental results that are being obtained in parallel to these experiments. The data from these preliminary studies have already helped to interpret some confusing experimental data.

Group Members

Ryan J. Hue, Graduate Student
Rajan N. Vatassery, Graduate Student