Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representation
Author:
Publisher
Springer Science and Business Media LLC
Subject
Computer Networks and Communications,Computer Science Applications,Computer Science (miscellaneous)
Link
https://www.nature.com/articles/s43588-022-00280-7.pdf
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3. Wang, Z., Li, Y., Boes, J., Wang, Y. & Sargent, E. CO2 Electrocatalyst design using graph theory. Preprint at https://doi.org/10.21203/rs.3.rs-66715/v1 (2020).
4. Nørskov, J. K., Abild-Pedersen, F., Studt, F. & Bligaard, T. Density functional theory in surface chemistry and catalysis. Proc. Natl Acad. Sci. USA 108, 937–943 (2011).
5. Choi, Y. & Liu, P. Mechanism of ethanol synthesis from syngas on Rh(111). J. Am. Chem. Soc. 131, 13054–13061 (2009).
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