Epoxides chosen by ML (IMAGE)
Caption
The cycloaddition of epoxides and CO₂ to form cyclic carbonates is catalyzed by the acid found in oranges, namely ascorbic acid. This reaction is studied with respect to the nature of the epoxides and nucleophiles involved. DFT calculations replace expensive and unsustainable experiments, while machine learning models substitute the DFT calculations by enabling fast, predictive computations that run in seconds.
Credit
Albert Poater, Universitat de Girona, Spain.
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