, Quantum Chemistry-Informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy Storage Materials | Chemistry of Materials, TheCircularEconomy.com

Quantum Chemistry-Informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy Storage Materials | Chemistry of Materials

, Quantum Chemistry-Informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy Storage Materials | Chemistry of Materials, TheCircularEconomy.com

We employed Density Functional Theory (DFT) to compute oxidation potentials of 1,400 homo-benzylic ether molecules to search for the ideal sustainable redoxmer design. The generated data were used …

Source: pubs.acs.org

, Quantum Chemistry-Informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy Storage Materials | Chemistry of Materials, TheCircularEconomy.com

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