在Chem. Mater.、J. Mater. Chem. A、Chem. Eng. J.、J. Hazard. Mater.、J. Phys. Chem. Lett.、Phys. Rev. B、J. Chem. Phys.、J. Phys. Chem. A, B, C、Phys. Chem. Chem. Phys.、J. Comput. Chem.等国际期刊上发表SCI学术论文200多篇。主要代表性论文如下：
63. Jiake Fan, Lei Yang, Weihua Zhu*. Transition metal-anchored BN tubes as single-atom electrocatalysts for NO reduction reaction: a study of DFT and deep learning. Fuel, 2025, 386, 134302.
62. Lei Yang, Jiake Fan, Weihua Zhu*. Single atom decorated wavy antimony nitride for nitric oxide degradation: A first-principles and machine learning study. Fuel, 2024, 380, 133219.
61. Jiake Fan, Lei Yang, Hui Li, Zijian Sun, Mengyun Mei, Weihua Zhu*. Hydrogen passivation strategy for electrocatalytic chlorine evolution reaction on metal-organic frameworks: A theoretical insight. Phys. Chem. Chem. Phys., 2024, 26, 28565-28572.
60. Lei Yang, Jiake Fan, Weihua Zhu*. Unusual C-N coupling mechanism via NO dimerization for the electrochemical synthesis of urea on transition metal dimers supported by two-dimensional expanded phthalocyanine. Mol. Catal., 2024, 568, 114493.
59. Lei Yang, Jiake Fan, Weihua Zhu*. Si@SbN: A promising solar photocatalyst for the reduction of NO. Phys. Chem. Chem. Phys., 2024, 26, 24779-24784.
58. Hui Li, Weihua Zhu*. Effects of π-π interactions on the rheological and heat-resistant behaviors of silicon-containing arylacetylene resins: A molecular dynamics simulation. J. Mol. Liquids., 2024, 409, 125499.
57. Lei Yang, Jiake Fan, Weihua Zhu*. Identifying non-proton-coupled electron transfer as a potential limiting step for the electrosynthesis of ammonia. J. Mater. Chem. A, 2024, 12, 23743.
56. Mengyun Mei, Zijian Sun, Jincheng Ji, Weihua Zhu*. Stability, electronic properties, and decomposition mechanisms of 2,6-diamino-3,5-dinitropyrazine-1-oxide crystals with different vacancy defects. CrystEngComm, 2024, 26, 3643-3652
55. Zijian Sun, Jincheng Ji, Weihua Zhu*. Effects of defects with different nano-void sizes on the hotspot formation and pyrolysis mechanisms of TNBI/TANPDO cocrystal via ReaxFF reactive molecular dynamics simulations. CrystEngComm, 2024, 26, 5941.
54. Faiza Shafiq, Lei Yang, Weihua Zhu*. Recent progress in the advanced strategies, rational designs, and engineering of electrocatalysts for nitrate reduction toward ammonia. Phys. Chem. Chem. Phys., 2024, 26, 11208-11216.
53. Lei Yang, Jiake Fan, Weihua Zhu*. An effective descriptor for identifying the electrocatalytic activity and selectivity of bilayer carbon-based heterojunction catalysts. Carbon, 2024, 222, 119006.
52. Mengyun Mei, Jincheng Ji, Zijian Sun, Weihua Zhu*. Theoretical studies on dynamic properties and intermolecular interactions of 2,4-dinitroimidazole crystals with different impurity defects. CrystEngComm, 2024, 26, 1234-1244.
51. Jiake Fan, Lei Yang, Weihua Zhu*. Low-dimensional lateral heterojunctions made of hexagonal boron nitride and carbon materials as efficient electrocatalysts for chlorine evolution reaction: A study of DFT and machine learning. J. Mater. Chem. A, 2024, 12, 4258-4267.
50. Lei Yang, Jiake Fan, Weihua Zhu*. Theoretical insight into the essential role of charged surface for ammonia synthesis: Si-decorated carbon nitride electrode. Phys. Chem. Chem. Phys., 2023, 25, 26659-26665.
49. Shenghua Feng, Weihua Zhu*. Effects of uniaxial stress and temperature on the interfacial tensile strength and stability of Al/NiO nanolaminates: A first-principles study. Fuel, 2023, 352, 129147.
48. Lei Yang, Jiake Fan, Beibei Xiao*, Weihua Zhu*. Unveiling “Sabatier principle” for electrocatalytic nitric oxide reduction on single cluster catalysts: A DFT and machine learning guideline. Chem. Eng. J., 2023, 468, 143823.
47. Lei Yang, Jiake Fan, Weihua Zhu*. Using ternary steric hindrance synergy of a defective MoS2 monolayer to manipulate the electrocatalytic mechanism toward nitric oxide reduction: a first-principles and machine learning study. J. Mater. Chem. A, 2023, 11, 7159-7169.
46. Lei Yang, Jiake Fan, Weihua Zhu*. Single silicon-doped CNT as a metal-free electrode for robust nitric oxide reduction utilizing a Lewis base site: An ingenious electronic “Reflux-Feedback” mechanism. Phys. Chem. Chem. Phys., 2023, 25, 13072-13079.
45. Lei Yang, Shenghua Feng, Weihua Zhu*, Novel honeycomb-like metal organic frameworks as multifunction electrodes for nitrate degradation: A computational study, J. Hazard. Mater., 2023, 445, 130534.
44. Lei Yang, Shenghua Feng, Weihua Zhu*, Achieving reaction pathway separation for electrochemical nitrate fixation on triatomic catalysts: A new mechanism, J. Hazard. Mater., 2023, 441, 109249.
43. Shenghua Feng, Weihua Zhu*, Unraveling the adhesive properties, thermal stability, and initial diffusion mechanisms of Al/NiO nanothermites with various dominant surfaces, Appl. Surf. Sci., 2022, 603, 154399.
42. Lei Yang, Weihua Zhu*, Accelerating electrocatalytic reduction of nitrate to ammonia by utilizing steric hindrance in single boron-decorated 2H/1T-MoS2: A theoretical insight, Appl. Surf. Sci., 2022, 596, 1536244.
41. Lei Yang, Shenghua Feng, Weihua Zhu*, Tuning nitrate electroreduction activity via an equilibrium adsorption strategy: A computational study, J. Phys. Chem. Lett., 2022, 13, 1726-1733.
40. Xiao Zhao, Weihua Zhu*, Recent advance in studying the nonnegligible role of noncovalent interactions in various types of energetic molecular crystals, CrystEngComm, 2022, 24, 6119-6136.
39. Jincheng Ji, Weihua Zhu*, Effects of vacancy defects on the structure, stability, and decomposition mechanisms of BTF crystal: a computational study, CrystEngComm, 2022, 24, 4030-4040.
38. Lei Yang, Weihua Zhu*, Design of effective graphene co-doped by transition metal and nonmetal atoms for nitrate electroreduction: A first-principles study, Diamond and Related Materials, 2022, 128, 109249.
37. Shenghua Feng, Weihua Zhu*, Using thin ZnO film as an intermediate layer to tune the performance of Mg-based nanolaminates: A first-principles study, Langmuir, 2021, 37, 12548-12556.
36. Shenghua Feng, Guolin Xiong, Weihua Zhu*, Reaction mechanisms and twice exothermic characteristics of Al/NiO nanothermite and its isotope effects by ab initio molecular dynamics simulations, J. Mater. Sci., 2021, 56, 11364-11376.
35. Xiaowei Wu, Zhichao Liu, Weihua Zhu*, Cis-trans Isomerization and Thermal Decomposition Mechanisms of a Series of Nx (x=4, 8, 10, 11) Chain-Catenated Energetic Crystals, J. Phys. Chem. A, 2021, 125, 2826-2835.
34. Jincheng Ji, Kun Wang, Simin Zhum, Weihua Zhu*, Structure, intermolecular interactions, and dynamic properties of NTO crystal with impurity defects: A computational study, CrystEngComm, 2021, 23, 2455-2468.
33. Kun Wang, Weihua Zhu*, Computational insights into the formation driving force of CL-20 based solvates and their desolvation process, CrystEngComm, 2021, 23, 2150-2161.
32. Kun Wang, Weihua Zhu*, Insight into the roles of small molecules in CL-20 based host-guest crystals: a comparative DFT-D study, CrystEngComm, 2020, 22, 6228-6238.
31. Xiaowei Wu, Zhichao Liu, Weihua Zhu*, Conformational Changes and Decomposition Mechanisms of HMX-based Cocrystal Explosives at High Temperature, J. Phys. Chem. C, 2020, 124, 25-36.
30. Xiao Zhao, Weihua Zhu*, Possible pre-phase transition of a-HMX crystal observed by the variation of hydrogen-bonding net under high pressures, CrystEngComm, 2020, 22, 330.
29. Xiao Zhao, Shiliang Huang, Yu Liu, Jinshan Li, Weihua Zhu*, Effects of noncovalent interactions on the impact sensitivity of HNS-based cocrystals: A DFT study, Cryst. Growth Des., 2019, 19, 756-767.
28. Guolin Xiong, Chunhong Yang, Weihua Zhu*, Interface Reaction Processes and Reactive Properties of Al/CuO Nanothermite: An Ab Initio Molecular Dynamics Simulation, Appl. Surf. Sci., 2018, 459, 835-844.
27. Yong Pan, Weihua Zhu*, Theoretical design on a series of novel bicyclic and cage nitramines as high energy density compounds, J. Phys. Chem. A, 2017, 121, 9163-9171.
26. Zhichao Liu, Weihua Zhu,* Guangfu Ji, Kefeng Song, Heming Xiao, Decomposition mechanisms of alpha-octahydro-1,3,5,7- tetranitro-1,3,5,7-tetrazocine nanoparticles at high temperatures, J. Phys. Chem. C, 2017, 121, 7728-7740.
25. Dong Xiang, Weihua Zhu,* Heming Xiao, Thermal decomposition mechanisms of energetic ionic crystal dihydrazinium 3,3'-dinitro-5,5'-bis-1,2,4-triazole-1,1-diolate: An ab initio molecular dynamics study, Fuel, 2017, 202, 246-259.
24. Zhichao Liu, Weihua Zhu,* Heming Xiao, Surface-induced energetics, electronic structure, and vibrational properties of HMX nanoparticles: A computational study, J. Phys. Chem. C, 2016, 120, 27182-.27191
23. Qiong Wu, Weihua Zhu,* Heming Xiao, Cooperative effects of different temperatures and pressures om initial and subsequent decomposition of nitrogen-rich energetic crystal 3,3'-dinitroamino-4,4'-azoxyfurazan, Phys. Chem. Chem. Phys., 2016, 18, 7093-7099.
22. Qiong Wu, Hao Chen, Guolin Xiong, Weihua Zhu,* Heming Xiao, Decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene at decomposition coupled with different pressures: an ab initio molecular dynamics study, J. Phys. Chem. C, 2015, 119, 16500-16506.
21. Qiong Wu, Guolin Xiong, Weihua Zhu,* Heming Xiao, How does low temperature coupled with different pressures affect initiation mechanisms and subsequent decomposition in nitramine explosive HMX?, Phys. Chem. Chem. Phys., 2015, 17, 22823-22831.
20. Zhichao Liu, Qiong Wu, Weihua Zhu,* Heming Xiao, Vacancy-induced initial decomposition of condensed phase NTO via bimolecular hydrogen transfer mechanisms at high pressure: A DFT-D study, Phys. Chem. Chem. Phys., 2015, 17, 10568-10578.
19. Qiong Wu, Weihua Zhu,* Heming Xiao, A new design strategy on high-energy insensitive explosives: combining oxygen balance equal to zero, a combination of nitro and amino groups, and N-oxide in one molecule of 1-amino-5-nitro-tetrazole-3N-oxide, J. Mater. Chem. A, 2014, 2(32), 13006-13015.
18. Qiong Wu, Weihua Zhu,* Heming Xiao, Ab initio molecular dynamics study of thermal decomposition of 3,6-di(azido)-1,2,4,5-tetrazine, Phys. Chem. Chem. Phys., 2014, 16(39), 21620-21628.
17. Qiong Wu, Weihua Zhu,* Heming Xiao, Structural transformations and absorption properties of crystalline 7-amino-6-nitrobenzodifuroxan under high pressures, J. Phys. Chem. C, 2013, 117, 16830-16839.
16. Weihua Zhu,* Qingli Yan, Jinshan Li, Bibo Cheng, Yuling Shao, Xuelan Xia, Heming Xiao, Prediction of the properties and thermodynamics of formation for energetic nitrogen-rich salts composed of triaminoguanidinium cation and 5-nitroiminotetrazolate-based anions, J. Comput. Chem., 2012, 33, 1781-1789.
15. Weihua Zhu,* Hui Huang, Hengjian Huang, Heming Xiao, Initial chemical events in shocked octahydro-1,3,5,7-tetranitro- 1,3,5,7-tetrazocine: A new initiation decomposition mechanism, J. Chem. Phys., 2012, 136, 044516.
14. Weihua Zhu,* Heming Xiao, Ab initio molecular dynamics study of temperature effects on the structure and stabilities of energetic solid silver azide, J. Phys. Chem. C, 2011, 115, 20782-20787.
13. Weihua Zhu,* Chenchen Zhang, Tao Wei, Heming Xiao, Computational study of energetic nitrogen-rich derivatives of 1,1′- and 5,5′-bridged ditetrazoles, J. Comput. Chem., 2011, 32, 2298-2312.
12. Weihua Zhu,* Rongshan Wang, Guogang Shu, Ping Wu, Heming Xiao, First-Principles Study of Different Polymorphs of Crystalline Zirconium Hydride, J. Phys. Chem. C, 2010, 114, 22361-22368.
11. Xiaowen Zhang, Weihua Zhu,* Tao Wei, Chenchen Zhang, Heming Xiao, Densities, Heats of Formation, Energetic Properties, and Thermodynamics of Formation of Energetic Nitrogen-Rich Salts Containing Substituted Protonated and Methylated Tetrazole Cations: A Computational Study, J. Phys. Chem. C, 2010, 114, 13142-13152.
10. Xiaowen Zhang, Weihua Zhu,* Heming Xiao, Comparative theoretical studies of energetic substituted carbon- and nitrogen-bridged difurazans, J. Phys. Chem. A, 2010, 114, 603-612.
9. Tao Wei, Weihua Zhu,* Jingjing Zhang, Heming Xiao, DFT study on energetic tetrazolo-[1,5-b]- 1,2,4,5-tetrazine and 1,2,4-triazolo-[4,3-b]-1,2,4,5-tetrazine derivatives, J. Hazard. Mater., 2010, 179, 581-590.
8. Tao Wei, Weihua Zhu,* Xiaowen Zhang, Yu-Fang Li, Heming Xiao, Molecular design of 1,2,4,5-tetrazine-based high-energy density materials, J. Phys. Chem. A, 2009, 113, 9404-9412.
7. Weihua Zhu,* Heming Xiao, First-principles study of electronic, absorption, and thermodynamic properties of crystalline styphnic acid and its metal salts, J. Phys. Chem. B, 2009, 113, 10315-10321.
6. Weihua Zhu,* Heming Xiao, Ab initio study of electronic structure and optical properties of heavy-metal azides: TlN3, AgN3, and CuN3, J. Comput. Chem., 2008, 29, 176-184.
5. Weihua Zhu,* Tao Wei, Wei Zhu, Heming Xiao, Comparative DFT study of solid ammonium perchlorate and ammonium dinitramide, J. Phys. Chem. A, 2008, 112, 4688-4693.
4. Weihua Zhu,* Xiaowen Zhang, Wei Zhu, Heming Xiao, Density functional theory studies of hydrostatic compression of crystalline ammonium perchlorate, Phys. Chem. Chem. Phys., 2008, 10, 7318-7323.
3. Weihua Zhu,* Jijuan Xiao, Guangfu Ji, Feng Zhao, Heming Xiao, First-principles study of the four polymorphs of crystalline octahydro-1,3,5,7-tetranitro- 1,3,5,7-tetrazocine , J. Phys. Chem. B, 2007, 111, 12715-12722.
2. Weihua Zhu,* Heming Xiao, Ab initio study of energetic solids: cupric azide, mercuric azide, and lead azide, J. Phys. Chem. B, 2006, 110, 18196-18203.
1. Weihua Zhu,* Jijun Xiao, Heming Xiao, Comparative first-principles study of structural and optical properties of alkali metal azides, J. Phys. Chem. B, 2006, 110, 9856-9862.