151 citations · 348 across the 5 of their papers we have counts for
5 papers
High-throughput screening of heterogeneous transition metal dual-atom catalysts by synergistic effect for nitrate reduction to ammonia
Zheng Shu, Hongfei Chen, Xing Liu +3
Nitrate reduction to ammonia has attracted much attention for nitrate (NO3-) removal and ammonia (NH3) production. Identifying promising catalyst for active nitrate electroreductio…
High-performance Thermoelectric Monolayer γ-GeSe and its Group-IV Monochalcogenide Isostructural Family
Zheng Shu, Bowen Wang, Xiangyue Cui +4
Recently synthesized novel phase of germanium selenide (γ-GeSe) adopts a hexagonal lattice and a surprisingly high conductivity than graphite. This triggers great interests in expl…
Predicting structure-dependent Hubbard U parameters for assessing hybrid functional-level exchange via machine learning
Zhendong Cao, Guanghui Cai, Fankai Xie +7
DFT+U is a widely used treatment in the density functional theory (DFT) to deal with correlated materials that contain open-shell elements, whereby the quantitative and sometimes e…
A universal model for the formation energy prediction of inorganic compounds
Yingzong Liang, Mingwei Chen, Yanan Wang +5
Harnessing the recent advance in data science and materials science, it is feasible today to build predictive models for materials properties. In this study, we employ the data of…
Unconventional Materials: the mismatch between electronic charge centers and atomic positions
Jiacheng Gao, Yuting Qian, Huaxian Jia +5
The complete band representations (BRs) have been constructed in the work of topological quantum chemistry. Each BR is expressed by either a localized orbital at a Wyckoff site in…