1. 江苏省优秀博士学位论文指导教师，2016。

2. 江苏省创新争先奖牌，2017。

3. XXX科技创新团队奖，2018。

4. XXX科学技术进步二等奖，2018。

5. 入选爱思唯尔2020年“中国高被引学者”榜单。

6. 入选爱思唯尔2021年“中国高被引学者”榜单。

7. 入选爱思唯尔2022年“中国高被引学者”榜单。

1. 分子与材料计算研究所所长、计算化学团队负责人。

2. 国际期刊“Molecules”编委、特刊“Promising High-Energy-Density Materials”客座编辑。

3.《含能材料》期刊编委。

4. 江苏省化学化工学会理论化学专业委员会委员，兵工学会会员，美国化学会会员，中国化学会会员。

5. 国家自然科学基金通讯评议专家，博士点基金通讯评议专家，省自然科学基金通讯评议专家。

6. J. Mater. Chem. A；J. Phys. Chem A B C.；J. Comput. Chem.；Phys. Chem. Chem. Phys.；Chem. Commun.；J. Org. Chem.；J. Hazard. Mater.；ChemPhysChem；RSC Adv.；New J. Chem.；Chem. Phys. Lett.；Chem. Phys.；Surf. Sci.；Mater. Chem. Phys.；Comput. Mater. Sci.；J. Mol. Graph. Model.；J. Chem. Eng. Data；J. Theor. Comput. Chem.；Can. J. Chem.；J. Chem. Sci.；Ind. Eng. Chem. Res.；J. Energ. Mater.；Mol. Simul.；J. Phys. Org. Chem.；Phys. Status Solidi B；Comptes Rendus Chimie；Propellants, Explos., Pyrotech.；Chin. J. Chem.；《化学学报》；《化学物理学报》；《物理学报》；《中国物理B》；《物理化学学报》；《含能材料》；《分子科学学报》等期刊的审稿人。

1. XXX子课题，XXX界面的分子动力学模拟，2022.1~2024.12，负责人。

2. XXX子专题，XXX化学反应动力学研究，2020.1~2023.12，负责人。

3. XXX子专题，XXX性能的计算研究，2019.12~2023.12，负责人。

4. 国家自然科学基金项目，纳米炸药结构、性能以及形成机理的理论研究（21773119），2018.1~2021.12，负责人。

5. 基础科研科学挑战子专题，XXX化学分解过程的数值模拟，2016.9~2020.12，负责人。

6. 国家自然科学基金项目，高温高压下HMX晶体相变及热分解机理理论计算（U153010008），2016.1~2018.12，负责人。

7. 国家自然科学基金项目，高能晶体分解起爆机理的从头算分子动力学模拟（21273115），2013.1~2016.12，负责人。

8. XXX子专题，XXX中的主要化学反应研究，2013.9~2015.12，负责人。

9. 国家自然科学基金项目，新型高氮含能化合物的理论设计和合成研究（10876013），2009.1~2011.12，负责人。

       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：

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.

1. 朱卫华，王桂香，贡雪东，肖鹤鸣. 高能化合物的分子设计. 北京：科学出版社，2014

2. 朱卫华，肖鹤鸣. 高能晶体量子化学. 北京：科学出版社，2012

3. 肖继军，朱卫华，朱伟，肖鹤鸣. 高能材料分子动力学. 北京：科学出版社，2013

4. Weihua Zhu, Chapter 13 Quantum chemical investigations of reaction mechanism, in Molecular Modeling of the Sensitivities of Energetic Materials edited by D. Mathieu. Theor. Comput. Chem. 2022, 22, 291-345

已有3名硕士生和2名博士生获得“研究生国家奖学金”。

吴琼同学的学位论文被评为2016年度江苏省优秀博士学位论文。