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multi-fidelity modelling of single-atom catalyst for hydrogen evolution reaction
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dataset
posted on 2021-08-31, 14:12
authored by
Hud Bin Abdul Wahab
Hud Bin Abdul Wahab
This dataset contains low- and high-fidelity DFT data for N-doped, undoped single atom catalysts of various sizes.
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Department
Chemical Engineering - CHE
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UW Research Data
Categories
Cheminformatics and Quantitative Structure-Activity Relationships
Catalysis and Mechanisms of Reactions
Theory and Design of Materials
Keywords
machine learning-based
Multifidelity
hydrogen evolution
Licence
CC BY-SA 4.0
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CC BY-SA 4.0