| Interface structure prediction via CALYPSO method B Gao, P Gao, S Lu, J Lv, Y Wang, Y Ma Science Bulletin 64 (5), 301-309, 2019 | 280 | 2019 |
| A symmetry-orientated divide-and-conquer method for crystal structure prediction X Shao, J Lv, P Liu, S Shao, P Gao, H Liu, Y Wang, Y Ma The Journal of Chemical Physics 156 (1), 2022 | 91 | 2022 |
| Combining machine learning potential and structure prediction for accelerated materials design and discovery Q Tong, P Gao, H Liu, Y Xie, J Lv, Y Wang, J Zhao The Journal of Physical Chemistry Letters 11 (20), 8710-8720, 2020 | 81 | 2020 |
| The CALYPSO methodology for structure prediction Q Tong, J Lv, P Gao, Y Wang Chinese Physics B 28 (10), 106105, 2019 | 43 | 2019 |
| Crystal structure prediction via efficient sampling of the potential energy surface Y Wang, J Lv, P Gao, Y Ma Accounts of Chemical Research 55 (15), 2068-2076, 2022 | 41 | 2022 |
| X-ray diffraction data-assisted structure searches P Gao, Q Tong, J Lv, Y Wang, Y Ma Computer Physics Communications 213, 40-45, 2017 | 40 | 2017 |
| Machine learning metadynamics simulation of reconstructive phase transition Q Tong, X Luo, AA Adeleke, P Gao, Y Xie, H Liu, Q Li, Y Wang, J Lv, ... Physical Review B 103 (5), 054107, 2021 | 28 | 2021 |
| Data-driven prediction of complex crystal structures of dense lithium X Wang, Z Wang, P Gao, C Zhang, J Lv, H Wang, H Liu, Y Wang, Y Ma Nature Communications 14 (1), 2924, 2023 | 26 | 2023 |
| An automated predictor for identifying transition states in solids K Yin, P Gao, X Shao, B Gao, H Liu, J Lv, JS Tse, Y Wang, Y Ma NPJ Computational Materials 6 (1), 16, 2020 | 23 | 2020 |
| Disproportionation of at High Pressure and Temperature W Lu, S Liu, G Liu, K Hao, M Zhou, P Gao, H Wang, J Lv, H Gou, G Yang, ... Physical Review Letters 128 (10), 106001, 2022 | 18 | 2022 |
| Sandwich-structured anode enables high stability and enhanced zinc utilization for aqueous Zn-ion batteries X Wang, Y Tian, K Yang, C Ma, W Lu, X Bian, N Chen, H Jiang, Y Li, ... Energy Storage Materials 64, 103078, 2024 | 16 | 2024 |
| Ab initio electronic structure calculations using a real-space Chebyshev-filtered subspace iteration method Q Xu, S Wang, L Xue, X Shao, P Gao, J Lv, Y Wang, Y Ma Journal of Physics: Condensed Matter 31 (45), 455901, 2019 | 15 | 2019 |
| Lithiophilic ZnSe nanoparticles/N-doped carbon for high energy density lithium metal batteries Z Yang, Z Yu, Y Qu, X Wang, W Lu, T Li, N Chen, M Yao, P Gao, D Zhang, ... Chemical Engineering Journal 477, 147077, 2023 | 12 | 2023 |
| Structure search of two-dimensional systems using CALYPSO methodology P Gao, B Gao, S Lu, H Liu, J Lv, Y Wang, Y Ma Frontiers of Physics 17, 1-14, 2022 | 12 | 2022 |
| Pressure-stabilized high-energy-density material YN10 W Lu, K Hao, S Liu, J Lv, M Zhou, P Gao Journal of Physics: Condensed Matter 34 (13), 135403, 2022 | 12 | 2022 |
| Bi-functional material SnSSe/rGO with anionic vacancies serves as a polysulfide shuttling blocker and lithium dendrite inhibitor Z Yang, Z Guo, X Wang, W Lu, Q Wang, Y Zhao, M Yao, P Gao, D Zhang, ... Energy Storage Materials 67, 103276, 2024 | 11 | 2024 |
| Stabilization of S3O4 at high pressure: implications for the sulfur-excess paradox S Liu, P Gao, A Hermann, G Yang, J Lü, Y Ma, HK Mao, Y Wang Science Bulletin 67 (9), 971-976, 2022 | 8 | 2022 |
| The superconductivity of N–Si–H compounds at high pressure Y Liu, Y Sun, P Gao Solid State Communications 329, 114260, 2021 | 8 | 2021 |
| Iron–magnesium compounds under high pressure P Gao, C Su, S Shao, S Wang, P Liu, S Liu, J Lv New Journal of Chemistry 43 (44), 17403-17407, 2019 | 8 | 2019 |
| A database assisted protein structure prediction method via a swarm intelligence algorithm P Gao, S Wang, J Lv, Y Wang, Y Ma Rsc Advances 7 (63), 39869-39876, 2017 | 8 | 2017 |
