Quantum Chemical Simulation (IMAGE)

Rice University

Quantum Chemical Simulation

Caption

A quantum chemical simulation (lower panel) depicts the charge transfer (blue/green) between metal atoms and an underlying support (orange). This is but one description of a catalyst's physical behavior, and researchers created a massive database by calculating 330,000 such descriptions for each of many catalysts. Machine learning was used (upper panel) to search the database for hidden patterns that designers can use to make cheaper, more efficient catalysts.

Credit

Tom Senftle/Rice University

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