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Date: Tuesday, May 13, 2014
Time: 11:00 am
Speaker: Jeff Neaton, Molecular Foundry
Title: Nanoscale Perspectives on Organic Energy Materials from Ab Initio Quantum Mechanics
Location: 67-3111 Chemla Room


New materials, architectures, and concepts are needed to realize many low-cost, sustainable energy conversion and carbon mitigation applications. Organic semiconductors and metal-organic frameworks (MOFs) comprise two promising classes of materials in this respect. These complex, tunable materials exhibit significant structural and chemical diversity; highly-localized, sometimes strongly-correlated electronic states; and appreciable non-covalent interactions. As such, they provide a broad design space that can lead to new emerging physics and function, while also posing significant challenges to contemporary theory. In this talk, I will describe predictive theoretical and computational studies, based on ab initio quantum mechanics, of the structural, excited-state, and absorptive properties of organic semiconductors and MOFs. I will emphasize the connection of our calculations to recent experiments, and describe how they lead to new understanding of the nature of light-matter interactions and gaseous adsorption at the nanoscale.