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Enterprises from energy production to environmental cleanup depend on chemistry. A multi-institutional team has generated 70 publications in three years to demonstrate the prodigious scientific output of the world's fastest simulations exploring a continuum from chemistry to materials science.
Many have graced the covers of prestigious journals and dealt with topics from production of hydrogen for clean energy to development of graphene nanoribbons for power delivery. "Our long-term goal is enabling the design of new generations of clean and sustainable technologies to produce, transmit, and store energy," said team leader Robert Harrison, a computational chemist at Oak Ridge National Laboratory and the University of Tennessee who directs the Joint Institute for Computational Sciences, a partnership between the two organizations. Through the Innovative and Novel Computational Impact on Theory and Experiment program, the researchers have been awarded more than 100 million processor hours since 2008. At the Oak Ridge Leadership Computing Facility, they calculate the electronic structures of large molecules and surfaces. The findings inform the development of processes, such as biomass conversion and fuel combustion, and products, such as batteries, fuel cells and capacitors.
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