| A novel superhard tungsten nitride predicted by machine-learning accelerated crystal structure search K Xia, H Gao, C Liu, J Yuan, J Sun, HT Wang, D Xing Science bulletin 63 (13), 817-824, 2018 | 127 | 2018 |
| Origin of superconductivity in the Weyl semimetal under pressure P Lu, JS Kim, J Yang, H Gao, J Wu, D Shao, B Li, D Zhou, J Sun, ... Physical Review B 94 (22), 224512, 2016 | 116 | 2016 |
| Multiple superionic states in helium–water compounds C Liu, H Gao, Y Wang, RJ Needs, CJ Pickard, J Sun, HT Wang, D Xing Nature Physics 15 (10), 1065-1070, 2019 | 93 | 2019 |
| Pressure-stabilized high-energy-density alkaline-earth-metal pentazolate salts K Xia, X Zheng, J Yuan, C Liu, H Gao, Q Wu, J Sun The Journal of Physical Chemistry C 123 (16), 10205-10211, 2019 | 77 | 2019 |
| Predictions on high-power trivalent metal pentazolate salts K Xia, J Yuan, X Zheng, C Liu, H Gao, Q Wu, J Sun The Journal of Physical Chemistry Letters 10 (20), 6166-6173, 2019 | 71 | 2019 |
| Plastic and superionic helium ammonia compounds under high pressure and high temperature C Liu, H Gao, A Hermann, Y Wang, M Miao, CJ Pickard, RJ Needs, ... Physical Review X 10 (2), 021007, 2020 | 65 | 2020 |
| Coexistence of plastic and partially diffusive phases in a helium-methane compound H Gao, C Liu, A Hermann, RJ Needs, CJ Pickard, HT Wang, D Xing, J Sun National science review 7 (10), 1540-1547, 2020 | 45 | 2020 |
| Mixed coordination silica at megabar pressure C Liu, J Shi, H Gao, J Wang, Y Han, X Lu, HT Wang, D Xing, J Sun Physical Review Letters 126 (3), 035701, 2021 | 43 | 2021 |
| Topological Dirac line nodes and superconductivity coexist in SnSe at high pressure X Chen, P Lu, X Wang, Y Zhou, C An, Y Zhou, C Xian, H Gao, Z Guo, ... Physical Review B 96 (16), 165123, 2017 | 42 | 2017 |
| Enhancing crystal structure prediction by decomposition and evolution schemes based on graph theory H Gao, J Wang, Y Han, J Sun Fundamental Research 1 (4), 466-471, 2021 | 34 | 2021 |
| Prediction of pressure-induced stabilization of noble-gas-atom compounds with alkali oxides and alkali sulfides H Gao, J Sun, CJ Pickard, RJ Needs Physical Review Materials 3 (1), 015002, 2019 | 33 | 2019 |
| Superionic silica-water and silica-hydrogen compounds in the deep interiors of Uranus and Neptune H Gao, C Liu, J Shi, S Pan, T Huang, X Lu, HT Wang, D Xing, J Sun Physical Review Letters 128 (3), 035702, 2022 | 30 | 2022 |
| Electronically driven 1D cooperative diffusion in a simple cubic crystal Y Wang, J Wang, A Hermann, C Liu, H Gao, E Tosatti, HT Wang, D Xing, ... Physical Review X 11 (1), 011006, 2021 | 27 | 2021 |
| Improve the performance of machine-learning potentials by optimizing descriptors H Gao, J Wang, J Sun The Journal of chemical physics 150 (24), 2019 | 27 | 2019 |
| Pressure-induced structural and electronic transitions in bismuth iodide X Wang, J Wu, J Wang, T Chen, H Gao, P Lu, Q Chen, C Ding, J Wen, ... Physical Review B 98 (17), 174112, 2018 | 24 | 2018 |
| MAGUS: machine learning and graph theory assisted universal structure searcher J Wang, H Gao, Y Han, C Ding, S Pan, Y Wang, Q Jia, HT Wang, D Xing, ... National Science Review 10 (7), nwad128, 2023 | 19 | 2023 |
| Superhard and superconducting B6C K Xia, M Ma, C Liu, H Gao, Q Chen, J He, J Sun, HT Wang, Y Tian, D Xing Materials Today Physics 3, 76-84, 2017 | 15 | 2017 |
| Graphene at liquid copper catalysts: atomic‐scale agreement of experimental and first‐principles adsorption height H Gao, V Belova, F La Porta, JS Cingolani, M Andersen, M Saedi, ... Advanced Science 9 (36), 2204684, 2022 | 14 | 2022 |
| Determining dimensionalities and multiplicities of crystal nets H Gao, J Wang, Z Guo, J Sun npj Computational Materials 6 (1), 143, 2020 | 13 | 2020 |
| Silicon clathrates for photovoltaics predicted by a two-step crystal structure search J Wu, H Gao, K Xia, D Xing, J Sun Applied Physics Letters 111 (17), 2017 | 13 | 2017 |
