研究領域
1、 功能材料理論設計；
2.、高能材料結構與性能；
3、分子動力學模擬；
4、高能量密度材料的分子設計；
5、功能材料結構與性能的理論研究。
學術成就
在Chem. Mater.、J. Mater. Chem. A、Phys. Rev. B、J. Chem. Phys.、J. Phys. Chem. A,B,C、J. Comput. Chem.、Phys. Chem. Chem. Phys.、J. Hazard. Mater.等國際期刊上發表SCI學術論文120多篇。近期代表性論文：
1. 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.
2. 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.
3. Zhichao Liu, Qiong Wu, Weihua Zhu,* Heming Xiao, "Vacancy-induced initialdecomposition of condensed phase NTOvia bimolecular hydrogen transfer mechanisms at high pressure: A DFT-D study", 2015, Phys. Chem. Chem. Phys., 2015, 17, 10568-10578.
4. 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.
5. 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.
6.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.
7. 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.
8. 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.
9. 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.
10. 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.
11. 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.
12. 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.
13. 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.
14. 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.
15. 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.
16. 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.
17. 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.
18. 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.
19. 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.
20. 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.
21. 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.
22. 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.
研究項目與經費
1. 國家自然科學基金 新型高氮含能化合物的理論設計和合成研究 負責人；
2. 高等學校博士學科點專項科研基金 負責人；
3. 總裝備部預先研究基金 負責人；
4. 總裝青年創新基金 負責人；
5. 教育部留學回國人員科研基金 負責人；
6. 國防“973”子專題 第二負責人。
