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Computational Screening of Organic Dyes for Photovoltaic Applications

Elena Jakubikova, North Carolina State University at Raleigh

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Elena Jakubikova, Daniel Ashley, Richard Marshburn

This project is part of the Blue Waters Student Internship Program. The project investigates properties of a series of organic dyes, utilizing electronic structure methods. The intern will perform density functional theory calculations to determine the lowest energy conformations of the dyes, and calculate their ground and excited state properties, such as UV-Vis absorption spectra. The intern will also develop software and protocols that will allow for calculations and subsequent analysis of properties in a large family of dyes (hundreds - thousands), thus utilizing the parallel capabilities of Blue Waters systems.