Title: Billions and Billions of Molecules: Exploring Chemical Space
Many of the challenges of the twenty-first
century are related to molecular processes such as the generation,
transmission, and storage of clean energy, water purification and
desalination. These transformations require a next generation of more
efficient and ecologically-friendly materials. In the life sciences, we
face similar challenges, for example drug-resistant bacterial strains
require novel antibiotics. One of the paradigm shifts that the
theoretical and experimental chemists needs to embrace is that of
accelerated molecular discovery: The design cycles need to be sped up by
the constant interaction of theoreticians and experimentalists, the use
of high-throughput computational techniques, tools from machine
learning and big data, and the development of public materials
databases. I will describe three projects from my research group that
aim to operate in this accelerated design cycle. First, I will describe
our efforts on the Harvard Clean Energy Project,
a search for materials for organic solar cells. I will continue by
talking about our work on developing organic molecules for energy
storage in flow batteries. Finally, I will describe our work towards the
discovery of novel molecules for organic light-emitting diodes.
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