| BDF: A relativistic electronic structure program package Y Zhang, B Suo, Z Wang, N Zhang, Z Li, Y Lei, W Zou, J Gao, D Peng, ... The Journal of Chemical Physics 152 (6), 2020 | 136 | 2020 |
| Hybrid MgCl2/AlCl3/Mg(TFSI)2 Electrolytes in DME Enabling High-Rate Rechargeable Mg Batteries L Yang, C Yang, Y Chen, Z Pu, Z Zhang, Y Jie, X Zheng, Y Xiao, S Jiao, ... ACS Applied Materials & Interfaces 13 (26), 30712-30721, 2021 | 36 | 2021 |
| α-Cyclodextrin-Catalyzed Symmetry Breaking and Precise Regulation of Supramolecular Self-Assembly Handedness with Harata–Kodaka’s Rule W Zhi, Z Pu, C Ma, K Liu, X Wang, J Huang, Y Xiao, Y Yan ACS nano 15 (12), 19621-19628, 2021 | 21 | 2021 |
| H2O‐Boosted MgProton Collaborated Energy Storage for Rechargeable Mg‐Metal Batteries C Yang, Z Pu, Z Jiang, X Gao, K Wang, S Wang, Y Chai, Q Li, X Wu, ... Advanced Energy Materials 12 (34), 2201718, 2022 | 13 | 2022 |
| Noncollinear density functional theory Z Pu, H Li, N Zhang, H Jiang, Y Gao, Y Xiao, Q Sun, Y Zhang, S Shao Physical Review Research 5 (1), 013036, 2023 | 12 | 2023 |
| Python-based quantum chemistry calculations with GPU acceleration X Wu, Q Sun, Z Pu, T Zheng, W Ma, W Yan, X Yu, Z Wu, M Huo, X Li, ... arXiv e-prints, arXiv: 2404.09452, 2024 | 10 | 2024 |
| BAMBOO: a predictive and transferable machine learning force field framework for liquid electrolyte development S Gong, Y Zhang, Z Mu, Z Pu, H Wang, Z Yu, M Chen, T Zheng, Z Wang, ... arXiv preprint arXiv:2404.07181, 2024 | 8 | 2024 |
| Planar versus Nonplanar Pd Clusters: Stability and CO Oxidation Activity of Pd Clusters with and without TiO2(110) Substrate Y Li, C Liu, Z Pu, L Bao, Y Zhu, J Ma The Journal of Physical Chemistry C 123 (22), 13739-13747, 2019 | 7 | 2019 |
| Noncollinear and spin-flip TDDFT in multicollinear approach H Li, Z Pu, Q Sun, YQ Gao, Y Xiao Journal of Chemical Theory and Computation 19 (8), 2270-2281, 2023 | 6 | 2023 |
| Enhancing GPU-acceleration in the Python-based Simulations of Chemistry Framework X Wu, Q Sun, Z Pu, T Zheng, W Ma, W Yan, X Yu, Z Wu, M Huo, X Li, ... arXiv preprint arXiv:2404.09452, 2024 | 5 | 2024 |
| Approach for noncollinear GGA kernels in closed-shell systems Z Pu, N Zhang, H Jiang, Y Xiao Physical Review B 105 (3), 035114, 2022 | 5 | 2022 |
| Real-Time TDDFT Using Noncollinear Functionals H Li, Z Pu, YQ Gao, Y Xiao Journal of Chemical Theory and Computation 20 (23), 10477-10490, 2024 | | 2024 |
