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Computational Screening of Molecules

Faculty Advisor: Dr. Lan Li

The goal of this project is to design molecular quantum materials via computational modeling techniques.  Molecular quantum materials have various potential applications in, for example, organic photovoltaics, optics, and quantum information systems.  These applications depend on delocalized excitations, or excitons, residing on the molecular aggregates to facilitate highly efficient energy transfer; therefore, the design of individual molecules can control the performance of end products.  This project will involve high-throughput computational screening of various molecules and the determination of structure-property relationships that impact their applications.

Role of Participant(s):

The participant(s) will explore state-of-the-art computational modeling and materials design for desired performance.  They will gain hands-on experience in using different computational tools to model chemical molecules, analyze their structural features, and determine structure-property relationships.

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