Search Results - "high-throughput density functional theory" :: K.UTB vyhledávací portál

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Machine‐Learning‐Assisted Determination of the Global Zero‐Temperature Phase Diagram of Materials

by Schmidt, Jonathan, Hoffmann, Noah, Wang, Hai‐Chen, Borlido, Pedro, Carriço, Pedro J. M. A., Cerqueira, Tiago F. T., Botti, Silvana, Marques, Miguel A. L.
Published in Advanced materials (Weinheim) (01.06.2023)

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Difference between Metal-S and Metal-O Bond Orders: A Descriptor of Oxygen Evolution Activity for Isolated Metal Atom-Doped MoS2 Nanosheets

by Hai, Guangtong, Gao, Hongyi, Zhao, Guixia, Dong, Wenjun, Huang, Xiubing, Li, Yi, Wang, Ge
Published in iScience (25.10.2019)

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High-throughput calculation-based rational design of Fe-doped MoS2 nanosheets for electrocatalytic pH-universal overall water splitting

by Hai, Guangtong, Xue, Xiangdong, Wu, Zhenyu, Zhang, Canyang, Liu, Xin, Huang, Xiubing
Published in Journal of energy chemistry (01.04.2024)

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Journal Article

Machine‐Learning‐Assisted Determination of the Global Zero‐Temperature Phase Diagram of Materials

Difference between Metal-S and Metal-O Bond Orders: A Descriptor of Oxygen Evolution Activity for Isolated Metal Atom-Doped MoS2 Nanosheets

High-throughput calculation-based rational design of Fe-doped MoS2 nanosheets for electrocatalytic pH-universal overall water splitting

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