Progress in energy science requires an understanding of how molecular structure and assembly determine complex function.  The puzzles presented to theory are particularly difficult to address because they cross so many scales.  Of particular value in energy science would be an ability to design and optimize functional molecular materials for light harvesting, free carrier generation, and multi-electron catalysis.  I will summarize our recent progress toward developing strategies for:  (1) molecular oscillator strength focusing, (2) mapping Dexter (or exchange) coupling pathways for exciton-transport in molecular materials, (3) controlling multi-electron redox processes, and (4) employing molecular diversity and inverse design approaches to map and mine the richness of molecular space.

Addressing solar energy design and optimization challenges with theory

248th National Meeting (2014)

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