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Nanoalloy Catalysts for Boosting H2 Production from Hcooh Decomposition: A First-Principles Study

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A DFT Study on the Catalyst Structure-Activity Relationship

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Catalyst screening for the conversion of Xylose to xylitol Using Density Functional Theory, DFT.

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Electrochemical reduction of nitrogen on 2-dimentional hetero-double atomic catalysts: a DFT study

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Tutorial: 계산촉매와 머신러닝