| Computational high-throughput screening of alloy nanoclusters for electrocatalytic hydrogen evolution X Mao, L Wang, Y Xu, P Wang, Y Li, J Zhao npj Computational Materials 7 (1), 46, 2021 | 62 | 2021 |
| Hydrated Sodium Ion Clusters [Na+(H2O)n (n = 1–6)]: An ab initio Study on Structures and Non-covalent Interaction P Wang, R Shi, Y Su, L Tang, X Huang, J Zhao Frontiers in chemistry 7, 624, 2019 | 38 | 2019 |
| Structure Evolution of Transition Metal-doped Gold Clusters M@Au12 (M = 3d–5d): Across the Periodic Table Q Du, X Wu, P Wang, D Wu, L Sai, RB King, SJ Park, J Zhao The Journal of Physical Chemistry C 124 (13), 7449-7457, 2020 | 23 | 2020 |
| Transition-metal interlink neural network: Machine learning of 2D metal–organic frameworks with high magnetic anisotropy P Wang, J Xing, X Jiang, J Zhao ACS Applied Materials & Interfaces 14 (29), 33726-33733, 2022 | 17 | 2022 |
| Structures and Spectroscopic Properties of F–(H2O)n with n = 1–10 Clusters from a Global Search Based On Density Functional Theory R Shi, P Wang, L Tang, X Huang, Y Chen, Y Su, J Zhao The Journal of Physical Chemistry A 122 (13), 3413-3422, 2018 | 14 | 2018 |
| Ground-state structures of hydrated calcium ion clusters from comprehensive genetic algorithm search R Shi, Z Zhao, X Huang, P Wang, Y Su, L Sai, X Liang, H Han, J Zhao Frontiers in Chemistry 9, 637750, 2021 | 13 | 2021 |
| Inverse Design of Nanoclusters for Light-Controlled CO2–HCOOH Interconversion W Pei, P Wang, S Zhou, J Zhao The Journal of Physical Chemistry Letters 13 (11), 2523-2532, 2022 | 8 | 2022 |
| Two-dimensional oxides assembled by clusters (, Al, Ga, In, Cr, Mo, and Te) Y Guo, Q Du, P Wang, S Zhou, J Zhao Physical Review Research 3 (4), 043231, 2021 | 8 | 2021 |
| Artificial neural network potential for gold clusters LZ Cao, PJ Wang, LW Sai, J Fu, XM Duan Chinese Physics B 29 (11), 117304, 2020 | 8 | 2020 |
| Energetic potential of hexogen constructed by machine learning W Peng-Ju, F Jun-Yu, S Yan, Z Ji-Jun Acta Physica Sinica 69 (23), 2020 | 6 | 2020 |
| Structures and Spectroscopic Properties of Hydrated Zinc(II) Ion Clusters [Zn2+(H2O)n (n = 1−8)] by Ab Initio Study P Wang, Y Su, R Shi, X Huang, J Zhao Journal of Cluster Science 34 (3), 1625-1632, 2023 | 5 | 2023 |
| Theoretical investigation of vibrational and electronic properties of HMX crystal under uniaxial compression J Fan, N Gao, P Wang Journal of Physics: Condensed Matter 34 (50), 505405, 2022 | 5 | 2022 |
| Stability and NMR chemical shift of amorphous precursors of methane hydrate: insights from dispersion-corrected density functional theory calculations combined with machine … K Li, P Wang, L Tang, R Shi, Y Su, J Zhao The Journal of Physical Chemistry B 125 (1), 431-441, 2020 | 5 | 2020 |
| Rational Design of Full-Color Fluorescent C3N Quantum Dots W Pei, Z Wang, W Xia, Z Huang, P Wang, Y Liu, S Zhou, Y Tu, J Zhao The Journal of Physical Chemistry Letters 15 (4), 1161-1171, 2024 | 3 | 2024 |
| Structures and spectroscopic properties of K+ (H2O) n with n= 1–10 clusters based on density functional theory N Jia, P Wang, Y Su Chemical Physics Letters 801, 139735, 2022 | 3 | 2022 |
| Effects of Na+ and Cl− on hydrated clusters by ab initio study Y Shi, P Wang, W Li, Y Su The Journal of Chemical Physics 159 (4), 2023 | 2 | 2023 |
| Pressure-dependent structure and electronic properties of energetic NTO crystals dominated by hydrogen-bonding interactions J Fan, P Wang, N Gao Physical Chemistry Chemical Physics 25 (20), 14359-14367, 2023 | 2 | 2023 |
| Unravelling the effects of an iodine vacancy and a dipolar molecular stabilizer on hot-electron recombination of metal halide perovskites W Pei, W Xia, X Yu, L Hou, P Wang, Y Liu, S Zhou, Y Tu, J Zhao Applied Surface Science 641, 158509, 2023 | 1 | 2023 |
| Temperature-dependent Raman spectroscopy and thermodynamic behaviors of energetic NTO crystal J Fan, P Wang, N Gao Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 321, 124764, 2024 | | 2024 |
| Impact of Nuclear Quantum Effects on the Structural Properties of Protonated Water Clusters M Li, P Wang, X Yu, Y Su, J Zhao The Journal of Physical Chemistry A, 2024 | | 2024 |
