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Quantum Mechanics and Materials Design

Professor: Nandini Ananth

Project DescriptionResearch in the Ananth group seeks to understand the molecular origin of chemical selectivity in natural and synthetic systems using theoretical simulation techniques derived from the principles of quantum and classical mechanics. Specifically, we develop and use novel theories based on the path integral representation of quantum mechanics to provide a window into chemical reaction dynamics at the level of atoms/electrons. Target applications including understanding and designing photovoltaic materials for use in organic solar cells and developing efficient catalysts for a variety of redox chemistries. Projects will include aspects of both method development and materials design.

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