News From the Field

Supercomputing the 'how' of chemical reactions


July 30, 2018

Chemists at the University of Texas Rio Grande Valley used supercomputers at the Texas Advanced Computing Center to explore the molecular structure of a class of organometallic compounds. Writing in the journal Computational and Theoretical Chemistry, they simulated the mechanics of a palladium catalyst in order to understand its exceptional selectivity. Results of this research can be used to guide the synthesis of new and improved variants of this important catalyst family.Full Story

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University of Texas at Austin, Texas Advanced Computing Center

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