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發(fā)布時(shí)間: 2023-01-13 17:15:02
| 工作單位： 化工學(xué)院 | 最后學(xué)位： 博士 | 最后畢業(yè)學(xué)校： 南京大學(xué) | ◇主學(xué)科研究方向： | ||||
| 二級(jí)學(xué)科名稱(chēng)（主）： 應(yīng)用化學(xué) 博士學(xué)科 | 學(xué)科代碼： 081704 | ||||||
| 1． 功能材料理論設(shè)計(jì) 2． 高能材料結(jié)構(gòu)與性能 3． 分子動(dòng)力學(xué)模擬 | |||||||
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| ◇學(xué)術(shù)任職： | |||||||
| 國(guó)家 自然科學(xué)基金通訊評(píng)議專(zhuān)家,博士點(diǎn)基金通訊評(píng)議專(zhuān)家,省自然科學(xué)基金通訊評(píng)議專(zhuān)家。中國(guó)化學(xué)會(huì)會(huì)員。J． Phys． Chem．；J． Comput． Chem．；Phys． Chem． Chem． Phys．；ChemPhysChem；Comput． Mater． Sci．；J． Chem． Engineer Data；J． Chem． Sci．；Indust． Engineer． Chem． Res．；J． Energ． Mater．；Mol． Simul．；J． Phys． Org． Chem．；Phys． Status Solidi B；Comptes Rendus Chimie；Chin． J． Chem．；《化學(xué)學(xué)報(bào)》；《化學(xué)物理學(xué)報(bào)》；《物理學(xué)報(bào)》；《含能材料》；《分子科學(xué)學(xué)報(bào)》等期刊的審稿人。 | |||||||
| ◇學(xué)術(shù)成就： | |||||||
| 一、 學(xué)術(shù)專(zhuān)著 1． 朱衛(wèi)華,肖鶴鳴． 《高能晶體量子化學(xué)》． 北京: 科學(xué)出版社,2012． 二、學(xué)術(shù)論文 在Chem． Mater．；J． Phys． Chem． A,B,C；Phys． Rev． B；J． Chem． Phys．；J． Comput． Chem．和Phys． Chem． Chem． Phys．等國(guó)際期刊上發(fā)表SCI學(xué)術(shù)論文70多篇。近期代表性論文： 1． Yuling Shao,Weihua Zhu,* Heming Xiao,Structure-property relationships of energetic nitrogen-rich salts composed of tiaminoguanidinium or ammonium cation and tetrazole-based anions,J． Mol． Graph． Model．,2013,40,54-63． 2． 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． 3． Yong Pan,Weihua Zhu,* Jinshan Li,Bibo Cheng,Heming Xiao, Computational studies on the heats of formation,energetic properties, and thermal stability of energetic nitrogen-rich furazano[3,4-b]pyrazine-based derivatives,Comput． Theor． Chem．,2012, 992,110-119． 4． 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． 5． 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． 6． 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． 7． 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． 8． 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． 9． 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． 10． 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． 11． 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． 12． 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． 13． 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． 14． 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． 15． 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． 16． 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． 17． 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． 18． 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． | |||||||
| ◇目前從事的研究?jī)?nèi)容、承擔(dān)和科研項(xiàng)目及經(jīng)費(fèi)： | |||||||
| 一、國(guó)家級(jí)項(xiàng)目 1． 國(guó)家自然科學(xué)基金 高能晶體分解起爆機(jī)理的從頭算分子動(dòng)力學(xué)模擬（21273115） 負(fù)責(zé)人 2． 國(guó)防973子專(zhuān)題 XXX主要化學(xué)反應(yīng)研究 負(fù)責(zé)人 3． 國(guó)家自然科學(xué)基金 新型高氮含能化合物的理論設(shè)計(jì)和合成研究（10876013） 負(fù)責(zé)人 4． 國(guó)防973子專(zhuān)題 XXX安全性研究 第二負(fù)責(zé)人 二、省部級(jí)項(xiàng)目 1． 國(guó)家重點(diǎn)實(shí)驗(yàn)室開(kāi)發(fā)基金 負(fù)責(zé)人 2． 高等學(xué)校博士學(xué)科點(diǎn)專(zhuān)項(xiàng)科研基金 負(fù)責(zé)人 3． 總裝備部預(yù)先研究基金 負(fù)責(zé)人 4． 總裝青年創(chuàng)新基金 負(fù)責(zé)人 5． 教育部留學(xué)回國(guó)人員科研基金 負(fù)責(zé)人 | |||||||
| ◇其它情況： | |||||||
| 曾先后在清華大學(xué)化學(xué)系、新加坡Institute of High Performance Computing （IHPC）從事博士后研究工作 | |||||||
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