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• W2964441128 abstract "The improved UBI-QEP+BEP are utilized to rapidly estimate surface energetics, which satisfactorily fit the DFT (BEEF-vdW) values. These energetics are then applied in microkinetic modeling to predict catalyst activity and perform catalyst screening." @default.
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• W2964441128 date "2019-01-01" @default.
• W2964441128 modified "2023-10-17" @default.
• W2964441128 title "Towards rational catalyst design: boosting the rapid prediction of transition-metal activity by improved scaling relations" @default.
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• W2964441128 doi "https://doi.org/10.1039/c9cp04286e" @default.
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