Billions and Billions of Molecules: Exploring Chemical Space for New Energy Materials

The space of reasonable synthetically-accessible molecules is estimated to be larger than the number of atoms in the universe. Nevertheless, this space is likely to contain efficient compounds for solving many of our pressing needs for energy generation and storage, as well as other technological applications. In this talk, I will describe our group's efforts to develop the Molecular Space Shuttle: a tool that integrates high-throughput quantum chemistry calculations with machine learning and interactive data visualization for exploring chemical space. I will briefly describe the case studies of organic solar cells (The Harvard Clean Energy Project, http://cleanenergy.harvard.edu), molecules for metal-free energy storage (quinones for redox flow batteries) and the search for the elusive long-live blue organic light-emitting diode molecule.