| Assessment of dispersion correction methods within density functional theory for energetic materials JY Fan, ZY Zheng, Y Su, JJ Zhao Molecular Simulation 43 (7), 568-574, 2017 | 35 | 2017 |
| Tuning photoelectron dynamic behavior of thiolate-protected MAu 24 nanoclusters via heteroatom substitution X Yu, Y Sun, W Xu, J Fan, J Gao, X Jiang, Y Su, J Zhao Nanoscale Horizons 7 (10), 1192-1200, 2022 | 18 | 2022 |
| The pressure effects and vibrational properties of energetic material: Hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine (α‐RDX) J Fan, Y Su, Z Zheng, Q Zhang, J Zhao Journal of Raman Spectroscopy 50 (6), 889-898, 2019 | 15 | 2019 |
| Determination of second-and third-order elastic constants for energetic materials J Fan, Y Su, Q Zhang, J Zhao Computational Materials Science 161, 379-384, 2019 | 11 | 2019 |
| Investigation of electronic and vibrational properties of dihydroxylammonium 5, 5′-bistetrazole-1, 1′-diolate under high-pressure conditions J Fan, Y Su, J Zhao Physical Chemistry Chemical Physics 23 (12), 7442-7448, 2021 | 10 | 2021 |
| Effect of MoSe 2 nanoribbons with NW30 edge reconstructions on the electronic and catalytic properties by strain engineering N Gao, X Yang, J Chen, X Chen, J Li, J Fan Physical Chemistry Chemical Physics 25 (5), 4297-4304, 2023 | 8 | 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 | 7 | 2022 |
| Compression behavior and spectroscopic properties of insensitive explosive 1, 3, 5-triamino-2, 4, 6-trinitrobenzene from dispersion-corrected density functional theory Y Su, J Fan, Z Zheng, J Zhao, H Song Chinese Physics B 27 (5), 056401, 2018 | 7 | 2018 |
| 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 |
| Uniaxial compression behavior and spectroscopic properties of energetic 1, 1-diamino-2, 2-dinitroethylene (FOX-7) crystals from density functional theory calculations Y Su, J Fan, Z Zheng, J Zhao Progress in Natural Science: Materials International 29 (3), 329-334, 2019 | 6 | 2019 |
| Compression behavior and vibrational properties of new energetic material LLM-105 analyzed using the dispersion-corrected density functional theory T Li, J Fan, Z Wang, H Qi, Y Su, J Zhao Molecules 26 (22), 6831, 2021 | 5 | 2021 |
| 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 | 4 | 2023 |
| Thermal properties of energetic materials from quasi-harmonic first-principles calculations J Fan, Y Su, Z Zheng, J Zhao Journal of Physics: Condensed Matter 33 (27), 275702, 2021 | 4 | 2021 |
| Uniaxial compression behavior and spectroscopic properties of the explosive pentaerythritol tetranitrate from first-principles calculations Y Su, J Fan, Z Zheng, J Zhao Computational Materials Science 153, 392-398, 2018 | 4 | 2018 |
| Structural Characterization of Boron Sheets beyond the Monolayer and Implication for Experimental Synthesis and Identification P Ye, J Xiao, J Fan, J Chen, N Gao, X Yang Langmuir 39 (45), 16191-16198, 2023 | 3 | 2023 |
| Compression behavior of energetic ε‐CL‐20 crystals from density functional theory calculations T Bao, Y Su, J Fan, J Zhao Journal of Raman Spectroscopy 52 (10), 1764-1771, 2021 | 2 | 2021 |
| First-principle simulation of solid nitrobenzene under uniaxial compression F Jun-Yu, Z Zhao-Yang, S Yan, Z Ji-Jun ACTA PHYSICA SINICA 66 (3), 2017 | 1 | 2017 |
| Structural characterization of cage clusters assembled borophene and implication for cathode electrocatalysts in Li–O2 batteries N Gao, J Xiao, H Wang, X Li, J Fan, X Yu, X Yang Journal of Colloid and Interface Science 682, 22-30, 2025 | | 2025 |
| Atomistic Probing and Identification of Point Defects and Grain Boundaries of 1H and 1T′ Molybdenum Telluride Monolayer J Fan, J Xiao, J Chen, X Li, N Gao Inorganic Chemistry, 2025 | | 2025 |
| 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 |