肖鹤鸣

期刊论文

1. 肖鹤鸣（2021）. 量子炸药化学及其拓展.
2. Yong Pan, Weihua Zhu, Heming Xiao (2018). Molecular design on a new family of azaoxaadamantane cage compounds as potential high-energy density compounds. Canadian Journal of Chemistry.DOI
3. Yong Pan, Weihua Zhu, Heming Xiao (2017). Theoretical studies of a series of azaoxaisowurtzitane cage compounds with high explosive performance and low sensitivity. Computational and Theoretical Chemistry.DOI
4. Dong Xiang, Weihua Zhu, Heming Xiao (2017). 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.DOI
5. Zhichao Liu, Weihua Zhu, Guang‐Fu Ji, Song Ke-feng, Heming Xiao (2017). Decomposition Mechanisms of α‑Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine Nanoparticles at High Temperatures. The Journal of Physical Chemistry C.DOI
6. 袁林林，肖继军，赵峰，肖鹤鸣（2016）. ε-CL-20不同晶面与PVA、PEG复合物的MD模拟. 《含能材料》.
7. 刘强，肖继军，张将，赵峰，何正华，肖鹤鸣（2016）. CL-20/TNT共晶炸药的分子动力学研究. 《高等学校化学学报》.
8. Zhichao Liu, Weihua Zhu, Heming Xiao (2016). Surface-Induced Energetics, Electronic Structure, and Vibrational Properties of β-HMX Nanoparticles: A Computational Study. The Journal of Physical Chemistry C.DOI
9. Dong Xiang, Hao Chen, Weihua Zhu, Heming Xiao (2016). Searching for a new family of high energy explosives by introducing N atoms, N-oxides, and NO2 into a cage adamantane. Canadian Journal of Chemistry.DOI
10. Qiong Wu, Dong Xiang, Guolin Xiong, Weihua Zhu, Heming Xiao (2016). Coupling of temperature with pressure induced initial decomposition mechanisms of two molecular crystals: An ab initio molecular dynamics study. Journal of Chemical Sciences.DOI
11. Qiong Wu, Weihua Zhu, Heming Xiao (2016). Cooperative effects of different temperatures and pressures on the initial and subsequent decomposition reactions of the nitrogen-rich energetic crystal 3,3′-dinitroamino-4,4′-azoxyfurazan. Physical Chemistry Chemical Physics.DOI
12. Guolin Xiong, Chunhong Yang, Weihua Zhu, Heming Xiao (2016). Density functional theory study of high-energy metal (Al, Mg, Ti, and Zr)/CuO composites. RSC Advances.DOI
13. 周玉梅，周宝晶，聂雪玫，叶仁龙，贡雪东，朱卫华，肖鹤鸣（2015）. MD/QM/CSM方法计算β-环糊精及其衍生物对二甲四氯的包合机理. 《化工进展》.
14. 孙婷，肖继军，赵锋，肖鹤鸣（2015）. CL-20/DNB共晶基PBXs相容性、界面作用和力学性能的MD模拟. 《含能材料》.
15. 肖鹤鸣，朱卫华，肖继军，王桂香（2015）. 高能材料微观理论研究中的分与合. 《含能材料》.
16. Dong Xiang, Qiong Wu, Zhichao Liu, Weihua Zhu, Heming Xiao (2015). Comparative DFT-D studies on structural and absorption properties of crystalline 3,3′-dinitroamino-4,4′-azoxyfurazan, 3,3′-dinitro-4,4′-azoxyfurazan, and 3,4-bis(3-nitrofurazan-4-yl)furoxan under high pressures. Canadian Journal of Chemistry.DOI
17. Zhichao Liu, Qiong Wu, Weihua Zhu, Heming Xiao (2015). Insights into the roles of two constituents CL-20 and HMX in the CL-20:HMX cocrystal at high pressure: a DFT-D study. RSC Advances.DOI
18. Zhichao Liu, Qiong Wu, Weihua Zhu, Heming Xiao (2015). Vacancy-induced initial decomposition of condensed phase NTO via bimolecular hydrogen transfer mechanisms at high pressure: a DFT-D study. Physical Chemistry Chemical Physics.DOI
19. Dong Xiang, Qiong Wu, Zhichao Liu, Weihua Zhu, Heming Xiao (2015). Pressure-induced changes in the structural and absorption properties of crystalline 5-nitramino-3,4-dinitropyrazole. Journal of Chemical Sciences.DOI
20. Qiong Wu, Hao Chen, Guolin Xiong, Weihua Zhu, Heming Xiao (2015). Decomposition of a 1,3,5-Triamino-2,4,6-trinitrobenzene Crystal at Decomposition Temperature Coupled with Different Pressures: An ab Initio Molecular Dynamics Study. The Journal of Physical Chemistry C.DOI
21. Qiong Wu, Guolin Xiong, Weihua Zhu, Heming Xiao (2015). How does low temperature coupled with different pressures affect initiation mechanisms and subsequent decompositions in nitramine explosive HMX? Physical Chemistry Chemical Physics.DOI
22. Zhichao Liu, Qiong Wu, Weihua Zhu, Heming Xiao (2015). Formation and growth mechanisms of natural metastable twin boundary in crystalline β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: a computational study. RSC Advances.DOI
23. 曹强，肖继军，肖鹤鸣（2014）. RDX和RDX/石蜡复合物空位缺陷感度特性MD研究. 《中国化学会第十二届全国量子化学会议论文摘要集》.
24. 裴晓琴，肖继军，池旭辉，庞爱民，肖鹤鸣（2014）. HTPB与TDI固化反应机理的DFT研究. 《中国化学会第十二届全国量子化学会议论文摘要集》.
25. 吴琼，杨春红，刘智超，熊国林，朱卫华，肖鹤鸣（2014）. 1,3,3-三硝基氮杂环丁烷和八硝基立方烷的高压行为的对比DFT研究. 《中国化学会第十二届全国量子化学会议》.
26. 裴晓琴，肖继军，陈军，姬广富，肖鹤鸣（2014）. β-HMX及其为基PBX的冲击引发分解机理量子分子动力学模拟. 《中国化学会第十二届全国量子化学会议论文摘要集》.
27. 朱伟，刘冬梅，肖继军，赵孝彬，郑剑，赵锋，肖鹤鸣（2014）. 多组分高能复合体系的感度判据、热膨胀和力学性能的MD研究. 《含能材料》.
28. 孙婷，刘强，肖继军，赵峰，肖鹤鸣（2014）. CL-20/HMX共晶及其为基PBX界面作用和力学性能的MD模拟研究. 《化学学报》.
29. 李先进，肖继军，陈军，姬广富，肖鹤鸣（2014）. β-HMX及其为基PBX高温热解机理量子分子动力学模拟. 《中国化学会第十二届全国量子化学会议》.
30. 朱伟，刘冬梅，肖继军，池旭辉，庞爱民，肖鹤鸣（2014）. NEPE推进剂/衬层结构-性能MD模拟(Ⅱ)——复杂体系组分分子迁移和配方设计示例. 《固体火箭技术》.
31. 刘强，肖继军，陈军，姬广富，朱伟，赵峰，吴强，肖鹤鸣（2014）. 不同温度下ε-CL-20晶体感度和力学性能的分子动力学模拟计算. 《火炸药学报》.
32. 朱伟，刘冬梅，肖继军，池旭辉，庞爱民，肖鹤鸣（2014）. NEPE推进剂/衬层结构-性能MD模拟(Ⅰ)——简化模型界面固化反应展示和力学性能比较. 《固体火箭技术》.
33. Qiong Wu, Weihua Zhu, Heming Xiao (2014). Comparative DFT- and DFT-D-based molecular dynamics studies of pressure effects in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene at room temperature. RSC Advances.DOI
34. Qiong Wu, Weihua Zhu, Heming Xiao (2014). Dispersion-corrected DFT study on the structure and absorption properties of crystalline 5-nitro-2,4-dihydro-1,2,4-triazole-3-one under compression. Structural Chemistry.DOI
35. Dong Xiang, Qiong Wu, Zhichao Liu, Weihua Zhu, Heming Xiao (2014). DFT-D studies on structural variation and absorption properties of crystalline benzotrifuroxan under high pressure. Canadian Journal of Chemistry.DOI
36. Qiong Wu, Weihua Zhu, Heming Xiao (2014). Catalytic behavior of hydrogen radicals in the thermal decomposition of crystalline furoxan: DFT-based molecular dynamics simulations. RSC Advances.DOI
37. Zhichao Liu, Qiong Wu, Weihua Zhu, Heming Xiao (2014). DFT study of pressure effects in molecular crystal 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazatetracyclo-[5.5.0.05,903,11]-dodecane. Canadian Journal of Chemistry.DOI
38. Zhao‐Xu Chen, Heming Xiao (2014). Quantum Chemistry Derived Criteria for Impact Sensitivity. Propellants Explosives Pyrotechnics.DOI
39. Weihua Zhu, Qingli Yan, Aimin Pang, Xuehui Chi, Xijuan Du, Heming Xiao (2014). A DFT study of the unimolecular decomposition of 1,2,4-butanetriol trinitrate. Journal of Molecular Modeling.DOI
40. Qiong Wu, Weihua Zhu, Heming Xiao (2014). First-principles study of the high-pressure behavior of solid 1,7-diamino-1,7-dinitrimino-2,4,6-trinitro-2,4,6-triazaheptane. Computational and Theoretical Chemistry.DOI
41. Ting Sun, Qiang Liu, Jijun Xiao, Feng Zhao, Heming Xiao (2014). Molecular Dynamics Simulation of Interface Interactions and Mechanical Properties of CL-20/HMX Cocrystal and Its Based PBXs. 《化学学报》.DOI
42. Guolin Xiong, Zhichao Liu, Qiong Wu, Weihua Zhu, Heming Xiao (2014). Theoretical study of energetic carbon-oxidized triazole and tetrazole derivatives. Canadian Journal of Chemistry.DOI
43. Qiong Wu, Weihua Zhu, Heming Xiao (2014). Searching for a new family of insensitive high explosives by introducing N hybridization and N-oxides into a cage cubane. Journal of Molecular Modeling.DOI
44. Qiong Wu, Guolin Xiong, Zhichao Liu, Dong Xiang, Chunhong Yang, Weihua Zhu, Heming Xiao (2014). Improving an insensitive low-energy compound, 1,3,4,6,7,9-hexaazacycl[3.3.3]azine, to be an insensitive high explosive by way of two-step structural modifications. Canadian Journal of Chemistry.DOI
45. Qiong Wu, Weihua Zhu, Heming Xiao (2014). Quantum chemical studies on three novel 1,2,4-triazole N-oxides as potential insensitive high explosives. Journal of Molecular Modeling.DOI
46. Qiong Wu, Weihua Zhu, Heming Xiao (2014). An ab initio molecular dynamics study of thermal decomposition of 3,6-di(azido)-1,2,4,5-tetrazine. Physical Chemistry Chemical Physics.DOI
47. Qiong Wu, Weihua Zhu, Heming Xiao (2014). A new design strategy for high-energy low-sensitivity explosives: combining oxygen balance equal to zero, a combination of nitro and amino groups, and N-oxide in one molecule of 1-amino-5-nitrotetrazole-3N-oxide. Journal of Materials Chemistry A.DOI
48. Fang Xiang, Qiong Wu, Weihua Zhu, Heming Xiao (2014). Pressure-induced structure and properties of crystalline β-FOX-7 by LDA and GGA calculations. Structural Chemistry.DOI
49. Qiong Wu, Weihua Zhu, Heming Xiao (2014). Pressure-induced hydrogen transfer and polymerization in crystalline furoxan. RSC Advances.DOI
50. Qiong Wu, Weihua Zhu, Heming Xiao (2014). Designing and screening novel explosives with high energy and low sensitivity by appropriately introducing N-oxides, amino groups, and nitro groups into s-heptazine. RSC Advances.DOI
51. 刘冬梅，赵丽，肖继军，陈军，姬广富，朱伟，赵锋，吴强，肖鹤鸣（2013）. 不同温度下HMX和RDX晶体的感度判别和力学性能预估——分子动力学比较研究. 《高等学校化学学报》.
52. 刘冬梅，肖继军，陈军，姬广富，朱伟，赵锋，吴强，肖鹤鸣（2013）. 不同模型下HMX晶体结构和性能的MD研究. 《含能材料》.
53. 朱卫华，黄辉，黄亨建，肖鹤鸣（2013）. 三类炸药晶体冲击引发分解机理的从头算分子动力学研究. 《含能材料》.
54. 刘冬梅，肖继军，朱伟，肖鹤鸣（2013）. 不同温度下PETN晶体感度判别和力学性能预测的MD研究. 《含能材料》.
55. 赵丽，肖继军，陈军，姬广富，朱伟，赵锋，吴强，肖鹤鸣（2013）. RDX基PBX的模型、结构、能量及其与感度关系的分子动力学研究. 《中国科学:化学》.
56. 肖鹤鸣，朱卫华，肖继军，王桂香，刘冬梅（2013）. “量子炸药化学”及其拓展——评介几部学术著作的“序”和“前言”. 《含能材料》.
57. Qiong Wu, Weihua Zhu, Heming Xiao (2013). Periodic DFT study of structural, electronic, absorption, and thermodynamic properties of crystalline α-RDX under hydrostatic compression. Structural Chemistry.DOI
58. Qiong Wu, Weihua Zhu, Heming Xiao (2013). DFT study on crystalline 1,1-diamino-2,2-dintroethylene under high pressures. Journal of Molecular Modeling.DOI
59. Yong Pan, Weihua Zhu, Heming Xiao (2013). DFT studies on trinitromethyl- or dinitromethyl-modified derivatives of RDX and β-HMX. Computational and Theoretical Chemistry.DOI
60. Qiong Wu, Weihua Zhu, Heming Xiao (2013). DFT study of structural, electronic, and absorption properties of crystalline β-RDX under pressures. Canadian Journal of Chemistry.DOI
61. Qiong Wu, Weihua Zhu, Heming Xiao (2013). Pressure effects on structural, electronic, absorption, and thermodynamic properties of crystalline 2,4,6-triamino-3,5-dinitropyridine-1-oxide: A DFT study. Journal of Physical Organic Chemistry.DOI
62. Fang Xiang, Qiong Wu, Weihua Zhu, Heming Xiao (2013). Comparative Theoretical Studies on Energetic Ionic Salts Composed of Heterocycle-Functionalized Nitraminofurazanate-Based Anions and Triaminoguanidinium Cation. Journal of Chemical & Engineering Data.DOI
63. Qiong Wu, Weihua Zhu, Heming Xiao (2013). Computer-aided design of two novel and super-high energy cage explosives: dodecanitrohexaprismane and hexanitrohexaazaprismane. RSC Advances.DOI
64. Qiong Wu, Chunhong Yang, Yong Pan, Fang Xiang, Zhichao Liu, Weihua Zhu, Heming Xiao (2013). First-principles study of the structural transformation, electronic structure, and optical properties of crystalline 2,6-diamino-3,5-dinitropyrazine-1-oxide under high pressure. Journal of Molecular Modeling.DOI
65. Yong Pan, Weihua Zhu, Heming Xiao (2013). Comparative theoretical studies of dinitromethyl- or trinitromethyl-modified derivatives of CL-20. Canadian Journal of Chemistry.DOI
66. Fang Xiang, Qiong Wu, Weihua Zhu, Heming Xiao (2013). A comparative theoretical study of heterocycle-functionalized tetrazolate- and tetrazolate-1-oxide-based dianionic salts. Canadian Journal of Chemistry.DOI
67. Zhichao Liu, Qiong Wu, Weihua Zhu, Heming Xiao (2013). Theoretical study of energetic trinitromethyl‐substituted tetrazole and tetrazine derivatives. Journal of Physical Organic Chemistry.DOI
68. Qiong Wu, Weihua Zhu, Heming Xiao (2013). Molecular Design of Tetrazole- and Tetrazine-Based High-Density Energy Compounds with Oxygen Balance Equal to Zero. Journal of Chemical & Engineering Data.DOI
69. Qiong Wu, Weihua Zhu, Heming Xiao (2013). First-Principles Study of the Three Polymorphs of Crystalline 1,1-Diamino-2,2-dinitrotheylene. Bulletin of the Korean Chemical Society.DOI
70. Qiong Wu, Weihua Zhu, Heming Xiao (2013). Structural Transformations and Absorption Properties of Crystalline 7-Amino-6-nitrobenzodifuroxan under High Pressures. The Journal of Physical Chemistry C.DOI
71. Fang Xiang, Weihua Zhu, Heming Xiao (2013). Theoretical studies of energetic nitrogen-rich ionic salts composed of substituted 5-nitroiminotetrazolate anions and various cations. Journal of Molecular Modeling.DOI
72. Qiong Wu, Weihua Zhu, Heming Xiao (2013). Theoretical design of energetic nitrogen-rich derivatives of 1,7-diamino-1,7-dinitrimino-2,4,6-trinitro-2,4,6-triazaheptane. Journal of Molecular Modeling.DOI
73. Qiong Wu, Weihua Zhu, Heming Xiao (2013). Molecular design of trinitromethyl-substituted nitrogen-rich heterocycle derivatives with good oxygen balance as high-energy density compounds. Structural Chemistry.DOI
74. Qiong Wu, Yong Pan, Weihua Zhu, Heming Xiao (2013). Computational study of energetic nitrogen-rich derivatives of 1,4-bis(1-azo-2,4-dinitrobenzene)-iminotetrazole. Journal of Molecular Modeling.DOI
75. Qiong Wu, Yong Pan, Xuelan Xia, Yuling Shao, Weihua Zhu, Heming Xiao (2013). Theoretic design of 1,2,3,4-tetrazine-1,3-dioxide-based high-energy density compounds with oxygen balance close to zero. Structural Chemistry.DOI
76. Qingli Yan, Weihua Zhu, Aimin Pang, Xuhui Chi, Xijuan Du, Heming Xiao (2013). Theoretical studies on the unimolecular decomposition of nitroglycerin. Journal of Molecular Modeling.DOI
77. 朱卫华，肖鹤鸣（2012）. 含能晶体叠氮化银温度行为的从头算分子动力学模拟. 《中国化学会第28届学术年会第13分会场摘要集》.
78. 肖鹤鸣（2012）. 合作指导博士生的回忆. 《含能材料》.
79. 肖鹤鸣，朱卫华，肖继军，王桂香，裴晓琴（2012）. 含能材料感度判别理论研究——从分子、晶体到复合材料. 《含能材料》.
80. Yong Pan, Jinshan Li, Bibo Cheng, Weihua Zhu, Heming Xiao (2012). Computational studies on the heats of formation, energetic properties, and thermal stability of energetic nitrogen-rich furazano[3,4-b]pyrazine-based derivatives. Computational and Theoretical Chemistry.DOI
81. Yuling Shao, Weihua Zhu, Heming Xiao (2012). Structure–property relationships of energetic nitrogen-rich salts composed of triaminoguanidinium or ammonium cation and tetrazole-based anions. Journal of Molecular Graphics and Modelling.DOI
82. Yuling Shao, Yong Pan, Qiong Wu, Weihua Zhu, Jinshan Li, Bibo Cheng, Heming Xiao (2012). Comparative theoretical studies on energetic substituted 1,2,4-triazole molecules and their corresponding ionic salts containing 1,2,4-triazole-based cations or anions. Structural Chemistry.DOI
83. Jijun Xiao, Li Zhao, Wei Zhu, Jun Chen, Guang‐Fu Ji, Feng Zhao, Qiang Wu, Heming Xiao (2012). Molecular dynamics study on the relationships of modeling, structural and energy properties with sensitivity for RDX-based PBXs. Science China Chemistry.DOI
84. Yong Pan, Weihua Zhu, Heming Xiao (2012). Theoretical studies on the structures, heats of formation, energetic properties and pyrolysis mechanisms of nitrogen-rich difurazano[3,4-b:3′,4′-e]piperazine derivatives and their analogues. Structural Chemistry.DOI
85. Wentao Wang, Weihua Zhu, Jinshan Li, Bibo Cheng, Heming Xiao (2012). Periodic density functional theory study of the high-pressure behavior of energetic crystalline 1,4-dinitrofurazano[3, 4-b]piperazine. Journal of Molecular Modeling.DOI
86. Guixiang Wang, Xuedong Gong, Yan Liu, Heming Xiao (2012). A THEORETICAL STUDY ON THE INFRARED SPECTRA, THERMODYNAMIC FUNCTIONS, AND DETONATION PARAMETERS FOR THE – CN , – NC , – NNO2 and – ONO2 DERIVATIVES OF HNS. Journal of Theoretical and Computational Chemistry.DOI
87. Weihua Zhu, Qingli Yan, Jinshan Li, Bibo Cheng, Yuling Shao, Xuelan Xia, Heming Xiao (2012). Prediction of the properties and thermodynamics of formation for energetic nitrogen‐rich salts composed of triaminoguanidinium cation and 5‐nitroiminotetrazolate‐based anions. Journal of Computational Chemistry.DOI
88. Jijun Xiao, Wenrui Wang, Jun Chen, Guang‐Fu Ji, Wei Zhu, Heming Xiao (2012). Study on the relations of sensitivity with energy properties for HMX and HMX-based PBXs by molecular dynamics simulation. Physica B Condensed Matter.DOI
89. Weihua Zhu, Hui Huang, Hengjian Huang, Heming Xiao (2012). Initial chemical events in shocked octahydro-1,3,5,7-tetranitro-1,3,5,7- tetrazocine: A new initiation decomposition mechanism. The Journal of Chemical Physics.DOI
90. Tao Wei, Jianzhang Wu, Weihua Zhu, Chenchen Zhang, Heming Xiao (2012). Characterization of nitrogen-bridged 1,2,4,5-tetrazine-, furazan-, and 1H-tetrazole-based polyheterocyclic compounds: heats of formation, thermal stability, and detonation properties. Journal of Molecular Modeling.DOI
91. Yong Pan, Weihua Zhu, Heming Xiao (2012). Design and selection of nitrogen-rich bridged di-1,3,5-triazine derivatives with high energy and reduced sensitivity. Journal of Molecular Modeling.DOI
92. Chenchen Zhang, Weihua Zhu, Heming Xiao (2011). Density functional theory studies of energetic nitrogen-rich derivatives of substituted carbon-bridged diiminotetrazoles. Computational and Theoretical Chemistry.DOI
93. Weihua Zhu, Heming Xiao (2011). Ab Initio Molecular Dynamics Study of Temperature Effects on the Structure and Stability of Energetic Solid Silver Azide. The Journal of Physical Chemistry C.DOI
94. Qiying Xia, Dengxue Ma, Wenwei Zhao, Heming Xiao (2011). Density Functional Theory Study on (Cl2GaN3)n(n=1–4) Clusters. Chinese Journal of Chemistry.DOI
95. Hongchen Du, Guixiang Wang, Xuedong Gong, Heming Xiao (2011). Theoretical study on the adduct of chlorine trifluoride oxide and boron trifluoride—molecular and crystal structures, vibrational spectrum, and thermodynamic properties. International Journal of Quantum Chemistry.DOI
96. Weihua Zhu, Chenchen Zhang, Tao Wei, Heming Xiao (2011). Computational study of energetic nitrogen‐rich derivatives of 1,1′‐ and 5,5′‐bridged ditetrazoles. Journal of Computational Chemistry.DOI
97. Yan Liu, Xuedong Gong, Lianjun Wang, Guixiang Wang, Heming Xiao (2011). Substituent Effects on the Properties Related to Detonation Performance and Sensitivity for 2,2′,4,4′,6,6′-Hexanitroazobenzene Derivatives. The Journal of Physical Chemistry A.DOI
98. Guixiang Wang, Xuedong Gong, Hongchen Du, Yan Liu, Heming Xiao (2011). Theoretical Prediction of Properties of Aliphatic Polynitrates. The Journal of Physical Chemistry A.DOI
99. 陈天娜，汤业朋，肖鹤鸣（2010）. α-双环-HMX晶体中二聚作用的理论研究. 《化学学报》.
100. 朱卫华，张效文，肖鹤鸣（2010）. 高能晶体撞击感度理论研究——第一性原理带隙（ΔEg）判据. 《含能材料》.
101. 于艳春，朱伟，肖继军，郭翔，唐根，郑剑，肖鹤鸣（2010）. 四组分高能体系结合能和力学性能的分子动力学模拟. 《化学学报》.
102. Tao Wei, Jingjing Zhang, Weihua Zhu, Xiaowen Zhang, Heming Xiao (2010). A comparison of high-level theoretical methods to predict the heats of formation of azo compounds. Journal of Molecular Structure THEOCHEM.DOI
103. Guixiang Wang, Xuedong Gong, Yan Liu, Hongchen Du, Heming Xiao (2010). Prediction of crystalline densities of polynitro arenes for estimation of their detonation performance based on quantum chemistry. Journal of Molecular Structure THEOCHEM.DOI
104. Tao Wei, Weihua Zhu, Jingjing Zhang, Heming Xiao (2010). 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. Journal of Hazardous Materials.DOI
105. Weihua Zhu, Chenchen Zhang, Tao Wei, Heming Xiao (2010). Theoretical studies of furoxan-based energetic nitrogen-rich compounds. Structural Chemistry.DOI
106. Guixiang Wang, Xuedong Gong, Yan Liu, Hongchen Du, Xiao‐Juan Xu, Heming Xiao (2010). Looking for high energy density compounds applicable for propellant among the derivatives of dpo with n3, ono2, and nno2 groups. Journal of Computational Chemistry.DOI
107. Xiaowen Zhang, Weihua Zhu, Tao Wei, Chenchen Zhang, Heming Xiao (2010). 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. The Journal of Physical Chemistry C.DOI
108. Weihua Zhu, Heming Xiao (2010). First-principles study of electronic structure, absorption spectra, and thermodynamic properties of crystalline 1H-tetrazole and its substituted derivatives. Structural Chemistry.DOI
109. Weihua Zhu, Heming Xiao (2010). First-principles band gap criterion for impact sensitivity of energetic crystals: a review. Structural Chemistry.DOI
110. Yan Liu, Xuedong Gong, Guixiang Wang, Lianjun Wang, Heming Xiao (2010). Vibrational and Thermodynamic Properties of 2,2′,4,4′,6,6′‐Hexanitroazobenzene and Its Derivatives: A Density Functional Theory Study. Chinese Journal of Chemistry.DOI
111. Yan Liu, Hongchen Du, Guixiang Wang, Xuedong Gong, Lianjun Wang, Heming Xiao (2010). Theoretical investigation of solvent effects on tautomeric equilibrium of 2‐diazo‐4,6‐dinitrophenol. International Journal of Quantum Chemistry.DOI
112. Xiao Heming (2010). Theoretical Studies of Impact Sensitivity of Energetic Crystals-First-Principles Band Gap (ΔE_g) Criterion. Chinese Journal of Energetic Materials.
113. 许晓娟，肖鹤鸣（2009）. 新潜在高能量密度化合物(HEDC)多硝酸酯基金刚烷由气态到固态的理论研究. 《中国科学:化学》.
114. 范晓薇，居学海，郭翔，肖鹤鸣（2009）. 丁基硝酸酯乙基硝胺与高分子粘结剂混合体系的相互作用. 《南京理工大学学报》.
115. 范晓薇，居学海，孙小巧，肖鹤鸣（2009）. 硝化甘油与高分子黏合剂混合体系相互作用的理论研究. 《火炸药学报》.
116. Guixiang Wang, Shi Chun-hong, Gong Xue-dong, Xiao Heming (2009). Theoretical Investigation on Structures, Densities, Detonation Properties, and the Pyrolysis Mechanism of the Derivatives of HNS. The Journal of Physical Chemistry A.DOI
117. Xiao Heming (2009). Theoretical Studies of Interreaction of Complex System Nitroglycerin-Polymer Binder. Chinese Journal of Explosives and Propellants.
118. Weihua Zhu, Chunhong Shi, Heming Xiao (2009). Density functional theory study of high-pressure behavior of crystalline hexanitrostilbene. Journal of Molecular Structure THEOCHEM.DOI
119. Weihua Zhu, Xiaowen Zhang, Tao Wei, Heming Xiao (2009). DFT studies of pressure effects on structural and vibrational properties of crystalline octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine. Theoretical Chemistry Accounts.DOI
120. Guixiang Wang, Xuedong Gong, Yan Liu, Hongchen Du, Xiao-Juan Xu, Heming Xiao (2009). A theoretical investigation on the structures, densities, detonation properties and pyrolysis mechanism of the nitro derivatives of toluenes. Journal of Hazardous Materials.DOI
121. Xiaowen Zhang, Weihua Zhu, Heming Xiao (2009). Comparative Theoretical Studies of Energetic Substituted Carbon- and Nitrogen-Bridged Difurazans. The Journal of Physical Chemistry A.DOI
122. Guixiang Wang, Xuedong Gong, Yan Liu, Heming Xiao (2009). A theoretical investigation on the structures, densities, detonation properties, and pyrolysis mechanism of the nitro derivatives of phenols. International Journal of Quantum Chemistry.DOI
123. Xiao-Juan Xu, Jijun Xiao, Hui Huang, Jinshan Li, Heming Xiao (2009). Molecular dynamic simulations on the structures and properties of ɛ-CL-20(001)/F2314 PBX. Journal of Hazardous Materials.DOI
124. Guixiang Wang, Xuedong Gong, Yan Liu, Heming Xiao (2009). Theoretical Studies on the Structures, Stabilities, Vibrational Spectra, and Thermodynamic Properties of Polynitromethylbenzenes. Chinese Journal of Chemistry.DOI
125. Tao Wei, Weihua Zhu, Xiaowen Zhang, Yufang Li, Heming Xiao (2009). Molecular Design of 1,2,4,5-Tetrazine-Based High-Energy Density Materials. The Journal of Physical Chemistry A.DOI
126. Guixiang Wang, Xuedong Gong, Yan Liu, Heming Xiao (2009). A theoretical study on the vibrational spectra and thermodynamic properties for the nitro derivatives of phenols. Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy.DOI
127. Xiaowen Zhang, Weihua Zhu, Heming Xiao (2009). Theoretical studies on heats of formation, detonation properties, and bond dissociation energies of monofurazan derivatives. International Journal of Quantum Chemistry.DOI
128. Weihua Zhu, Heming Xiao (2009). First-Principles Study of Electronic, Absorption, and Thermodynamic Properties of Crystalline Styphnic Acid and Its Metal Salts. The Journal of Physical Chemistry B.DOI
129. Guixiang Wang, Chun-hong Shi, Xuedong Gong, Weihua Zhu, Heming Xiao (2009). Packing structures and periodic band calculations on DPO (2,5-dipicryl-1,3,4-oxadiazole). Journal of Hazardous Materials.DOI
130. Wei Zhu, Xijun Wang, Jijun Xiao, Weihua Zhu, Huai Sun, Heming Xiao (2009). Molecular dynamics simulations of AP/HMX composite with a modified force field. Journal of Hazardous Materials.DOI
131. 王桂香，贡雪东，肖鹤鸣（2008）. 苯和苯胺类硝基衍生物热解机理和撞击感度的理论研究. 《化学学报》.
132. 孟韵，居学海，肖鹤鸣（2008）. 密度泛函理论研究煤中有机氮的热解机理. 《南京理工大学学报》.
133. 许晓娟，肖鹤鸣（2008）. 多硝基四面体烷结构和性能的理论研究. 《化学学报》.
134. 邱丽美，贡雪东，郑剑，肖鹤鸣（2008）. 由原子化反应法求算高能化合物的生成热. 《含能材料》.
135. 马秀芳，肖继军，黄辉，李金山，肖鹤鸣（2008）. HMX和HMX/HTPB PBX的晶体缺陷理论研究. 《化学学报》.
136. 夏露，肖继军，樊建芬，朱伟，肖鹤鸣（2008）. 硝酸酯增塑剂力学性能和界面相互作用的分子动力学模拟. 《化学学报》.
137. 朱伟，肖继军，郑剑，赵孝彬，陈中娥，肖鹤鸣（2008）. 高能混合物的感度理论判别——不同配比和不同温度AP/HMX的MD研究. 《化学学报》.
138. 邱丽美，侯俊先，韦伟，郑剑，贡雪东，肖鹤鸣（2008）. 笼状碳氢化合物五环[5.4.0.02,6.03,10.05,9]十一烷的密度泛函理论研究. 《化学学报》.
139. Weihua Zhu, Xiaowen Zhang, Tao Wei, Heming Xiao (2008). First-principles study of crystalline mono-amino-2,4,6-trinitrobenzene, 1,3-diamino-2,4,6-trinitrobenzene, and 1,3,5-triamino-2,4,6-trinitrobenzene. Journal of Molecular Structure THEOCHEM.DOI
140. Weihua Zhu, Xiaowen Zhang, Tao Wei, Heming Xiao (2008). DFT Study of Effects of Potassium Doping on Band Structure of Crystalline Cuprous Azide. Chinese Journal of Chemistry.DOI
141. Weihua Zhu, Tao Wei, Xiaowen Zhang, Heming Xiao (2008). Density functional theory study of structural, vibrational, and thermodynamic properties of crystalline 2,4-dinitrophenol, 2,4-dinitroresorcinol, and 4,6-dinitroresorcinol. Journal of Molecular Structure THEOCHEM.DOI
142. Guixiang Wang, Chun-hong Shi, Xuedong Gong, Heming Xiao (2008). A theoretical study on the structure and properties of DPO (2,5-dipicryl-1,3,4-oxadiazole). Journal of Molecular Structure THEOCHEM.DOI
143. Weihua Zhu, Weihua Zhu, Tao Wei, Wei Zhu, Wei Zhu, Heming Xiao (2008). Comparative DFT Study of Crystalline Ammonium Perchlorate and Ammonium Dinitramide. The Journal of Physical Chemistry A.DOI
144. Ling Qiu, Xuedong Gong, Xue‐Hai Ju, Heming Xiao (2008). Substituent effect on the molecular stability, group interaction, detonation performance, and thermolysis mechanism of nitroamino-substituted cyclopentanes and cyclohexanes. Science China Chemistry.DOI
145. Ling Qiu, Xuedong Gong, Heming Xiao (2008). Substituent Effect on Infrared Spectra and Thermodynamic Properties of Polynitroamino Substituted Cyclopentane and Cyclohexane. Chinese Journal of Chemical Physics.DOI
146. Wei Zhu, Jijun Xiao, Weihua Zhu, Heming Xiao (2008). Molecular dynamics simulations of RDX and RDX-based plastic-bonded explosives. Journal of Hazardous Materials.DOI
147. Ling Qiu, Heming Xiao (2008). Molecular dynamics study of binding energies, mechanical properties, and detonation performances of bicyclo-HMX-based PBXs. Journal of Hazardous Materials.DOI
148. Guixiang Wang, Xuedong Gong, Heming Xiao (2008). Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for Nitro Derivatives of Benzene and Anilines. Chinese Journal of Chemistry.DOI
149. Jijun Xiao, Hui Huang, Jinshan Li, Hang Zhang, Wei Zhu, Heming Xiao (2008). Computation of interface interactions and mechanical properties of HMX-based PBX with Estane 5703 from atomic simulation. Journal of Materials Science.DOI
150. Jijun Xiao, Wei Zhu, Xiufang Ma, Heming Xiao, Hui Huang, Jinshan Li (2008). A novel model for the molecular dynamics simulation study on mechanical properties of HMX/F2311polymer-bonded explosive. Molecular Simulation.DOI
151. Ling Qiu, Weihua Zhu, Jijun Xiao, Heming Xiao (2008). Theoretical Studies of Solid Bicyclo-HMX: Effects of Hydrostatic Pressure and Temperature. The Journal of Physical Chemistry B.DOI
152. Xiufang Ma, Weihua Zhu, Jijun Xiao, Heming Xiao (2008). Molecular dynamics study of the structure and performance of simple and double bases propellants. Journal of Hazardous Materials.DOI
153. Weihua Zhu, Weihua Zhu, Xiaowen Zhang, Wei Zhu, Wei Zhu, Heming Xiao (2008). Density functional theory studies of hydrostatic compression of crystalline ammonium perchlorate. Physical Chemistry Chemical Physics.DOI
154. 肖继军，黄辉，李金山，张航，朱伟，肖鹤鸣（2007）. HMX晶体和HMX/F2311PBXs力学性能的MD模拟研究. 《化学学报》.
155. 闫秀芬，舒远杰，王连军，肖鹤鸣（2007）. 硝基芳烃对圆腹雅罗鱼毒性的DFT研究. 《化学学报》.
156. 朱伟，肖继军，赵峰，姬广富，马秀芳，肖鹤鸣（2007）. HMX/TATB复合材料弹性性能的MD模拟. 《化学学报》.
157. 宋华杰，肖鹤鸣，董海山（2007）. TATB二聚体分子间作用力及其气相几何构型研究. 《化学学报》.
158. 王桂香，肖鹤鸣，居学海，贡雪东（2007）. 含能材料的密度、爆速、爆压和静电感度的理论研究. 《化学学报》.
159. 许晓娟，肖继军，黄辉，李金山，肖鹤鸣（2007）. ε-CL-20基PBX结构和性能的分子动力学模拟——HEDM理论配方设计初探. 《中国科学:化学》.
160. 周素芹，居学海，肖鹤鸣（2007）. 亚硝酰氢与羟基自由基反应的密度泛函理论研究. 《计算机与应用化学》.
161. 朱伟，肖继军，黄辉，马秀芳，李金山，肖鹤鸣（2007）. MD模拟温度对TATB和TATB/F2311PBX力学性能的影响. 《南京理工大学学报》.
162. 肖继军，黄辉，李金山，张航，马秀芳，肖鹤鸣（2007）. HMX热膨胀系数的分子动力学模拟研究. 《含能材料》.
163. 朱伟，肖继军，马秀芳，张航，肖鹤鸣（2007）. 不同温度下RDX晶体力学性能的MD模拟. 《火炸药学报》.
164. 肖继军，朱伟，夏露，樊建芬，肖鹤鸣（2007）. 聚环氧乙烷、聚四氢呋喃及其共聚醚力学性能的MD模拟. 《火炸药学报》.
165. 孙小巧，范晓薇，居学海，肖鹤鸣（2007）. 丁三醇三硝酸酯与高分子黏合剂的相互作用. 《火炸药学报》.
166. 马秀芳，赵峰，肖继军，姬广富，朱伟，肖鹤鸣（2007）. HMX基多组分PBX结构和性能的模拟研究. 《爆炸与冲击》.
167. 孙小巧，范晓薇，居学海，肖鹤鸣（2007）. 推进剂组分相容性研究方法. 《化学推进剂与高分子材料》.
168. 居学海，范晓薇，孙小巧，肖鹤鸣（2007）. 三乙二醇二硝酸酯与高分子黏结剂在混合体系中的分子间相互作用. 《化学推进剂与高分子材料》.
169. 闫秀芬，肖鹤鸣 (2007). QSAR Study of Nitrobenzenes’ Toxicity to Tetrahymena Pyriformis Using Semi-empirical Quantum Chemical Methods. Chinese Journal of Structural Chemistry.
170. Xiao Heming (2007). Molecular Dynamics Simulation of Elastic Properties on RDX Crystal at Different Temperatures. Chinese Journal of Explosives and Propellants.
171. Xiao-Juan Xu, Weihua Zhu, Heming Xiao (2007). Theoretical predictions on the structures and properties for polynitrohexaazaadamantanes (PNHAAs) as potential high energy density compounds (HEDCs). Journal of Molecular Structure THEOCHEM.DOI
172. Jijun Xiao, Hui Huang, Jinshan Li, Hang Zhang, Wei Zhu, Heming Xiao (2007). A molecular dynamics study of interface interactions and mechanical properties of HMX-based PBXs with PEG and HTPB. Journal of Molecular Structure THEOCHEM.DOI
173. Xiufang Ma, Feng Zhao, Guang‐Fu Ji, Weihua Zhu, Jijun Xiao, Heming Xiao (2007). Computational study of structure and performance of four constituents HMX-based composite material. Journal of Molecular Structure THEOCHEM.DOI
174. Jijun Xiao, Xiufang Ma, Wei Zhu, Yucheng Huang, Heming Xiao, Hui Huang, Jinshan Li (2007). Molecular Dynamics Simulations of Polymer‐Bonded Explosives (PBXs): Modeling, Mechanical Properties and their Dependence on Temperatures and Concentrations of Binders. Propellants Explosives Pyrotechnics.DOI
175. Xiao-Juan Xu, Weihua Zhu, Heming Xiao (2007). DFT Studies on the Four Polymorphs of Crystalline CL-20 and the Influences of Hydrostatic Pressure on ε-CL-20 Crystal. The Journal of Physical Chemistry B.DOI
176. Xiao-Juan Xu, Jijun Xiao, Hui Huang, Jinshan Li, Heming Xiao (2007). Molecular dynamics simulations on the structures and properties of ε-CL-20-based PBXs. Science China Chemistry.DOI
177. Weihua Zhu, Heming Xiao (2007). First-principles study of structural and vibrational properties of crystalline silver azide under high pressure. Journal of Solid State Chemistry.DOI
178. Weihua Zhu, Jijuan Xiao, Guang‐Fu Ji, Feng Zhao, Heming Xiao (2007). First-Principles Study of the Four Polymorphs of Crystalline Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine. The Journal of Physical Chemistry B.DOI
179. Haixia Ma, Jirong Song, Fengqi Zhao, Rongzu Hu, Heming Xiao (2007). Nonisothermal Decomposition Kinetics and Computational Studies on the Properties of 2,4,6,8-Tetranitro-2,4,6,8-tetraazabicyclo[3,3,1]onan-3,7-dione (TNPDU). The Journal of Physical Chemistry A.DOI
180. Weihua Zhu, Heming Xiao (2007). Ab initio study of electronic structure and optical properties of heavy‐metal azides: TlN3, AgN3, and CuN3. Journal of Computational Chemistry.DOI
181. Weihua Zhu, Xiao-Juan Xu, Heming Xiao (2007). Electronic structure and optical properties of crystalline strontium azide and barium azide by ab initio pseudopotential plane-wave calculations. Journal of Physics and Chemistry of Solids.DOI
182. Ling Qiu, Weihua Zhu, Jijun Xiao, Wei Zhu, Heming Xiao, Hui Huang, Jinshan Li (2007). Molecular Dynamics Simulations of trans -1,4,5,8-Tetranitro-1,4,5,8-tetraazadecalin-Based Polymer-Bonded Explosives. The Journal of Physical Chemistry B.DOI
183. 马海霞，宋纪蓉，肖鹤鸣，胡荣祖，赵凤起（2006）. 3,4-二硝基呋咱基氧化呋咱(DNTF)的密度泛函理论研究(英文). 《火炸药学报》.
184. 邱玲，肖鹤鸣（2006）. 由量子化学计算快速预测含能材料晶体密度的简易新方法——HEDM的定量分子设计. 《含能材料》.
185. 马海霞，宋纪蓉，黄婷，胡荣祖，肖鹤鸣，郁开北 (2006). Molecule Structure, Thermal Behavior and Theoretical Study of 4-amino-l,2,4-triazol-5-one. 《中国化学会第十三届全国化学热力学和热分析学术会议论文摘要集》.
186. 鲁亚琳，肖鹤鸣，贡雪东，居学海（2006）. 1H-ANTA二聚体分子间相互作用的密度泛函理论研究. 《化学学报》.
187. 闫秀芬，肖鹤鸣，居学海，贡雪东（2006）. 硝基芳烃对梨形四膜虫毒性的QSAR研究. 《化学学报》.
188. 许晓娟，肖鹤鸣，贡雪东，居学海（2006）. NO2气相硝化金刚烷的计算研究. 《化学学报》.
189. 黄玉成，居学海，邱玲，肖鹤鸣（2006）. HNO与O自由基反应的密度泛函理论研究. 《无机化学学报》.
190. 肖继军，王艳群，詹炜，朱伟，肖鹤鸣（2006）. PETN基PBX结合能和力学性能的理论研究. Journal of Molecular Science.
191. 许晓娟，肖鹤鸣，王桂香，居学海（2006）. 多硝基六氮杂金刚烷结构和相对稳定性的理论研究(英文). Chinese Journal of Chemical Physics.
192. 闫秀芬，于艳春，肖鹤鸣（2006）. 芳烃化合物对普通小球藻毒性的QSAR研究. 《江苏海洋大学学报(自然科学版)》.
193. Huajie Song, Heming Xiao, Haishan Dong, Weihua Zhu (2006). Cooperative Effects and Strengths of Hydrogen Bonds in Open-Chaincis-Triaziridine Clusters (n= 2−8): A DFT Investigation. The Journal of Physical Chemistry A.DOI
194. Ling Qiu, Heming Xiao, Weihua Zhu, Xue‐Hai Xiao, Xuedong Gong (2006). Theoretical Study on the High Energy Density Compound Hexanitrohexaazatricyclotetradecanedifuroxan. Chinese Journal of Chemistry.DOI
195. Weihua Zhu, Heming Xiao (2006). Ab Initio Study of Energetic Solids: Cupric Azide, Mercuric Azide, and Lead Azide. The Journal of Physical Chemistry B.DOI
196. Huajie Song, Heming Xiao, Haishan Dong (2006). Cooperative effects, strengths of hydrogen bonds, and intermolecular interactions in circular cis, trans-cyclotriazane clusters (n=3–8). The Journal of Chemical Physics.DOI
197. Ling Qiu, Heming Xiao, Xuedong Gong, Xue‐Hai Ju, Weihua Zhu (2006). Crystal density predictions for nitramines based on quantum chemistry. Journal of Hazardous Materials.DOI
198. Weihua Zhu, Jijun Xiao, Heming Xiao (2006). Comparative First-Principles Study of Structural and Optical Properties of Alkali Metal Azides. The Journal of Physical Chemistry B.DOI
199. Huajie Song, Heming Xiao, Hai-Shan Dong (2006). Density Functional Theory Study of the Properties of N−H···N, Noncooperativities, and Intermolecular Interactions in Linear trans-Diazene Clusters up to Ten Molecules. The Journal of Physical Chemistry A.DOI
200. Xiao-Juan Xu, Heming Xiao, Xue‐Hai Ju, Xuedong Gong, Weihua Zhu (2006). Computational Studies on Polynitrohexaazaadmantanes as Potential High Energy Density Materials. The Journal of Physical Chemistry A.DOI
201. Xiao-Juan Xu, Heming Xiao, Jijun Xiao, Wei Zhu, Hui Huang, Jinshan Li (2006). Molecular Dynamics Simulations for Pure ε-CL-20 and ε-CL-20-Based PBXs. The Journal of Physical Chemistry B.DOI
202. Weihua Zhu, Jijun Xiao, Heming Xiao (2006). Density functional theory study of the structural and optical properties of lithium azide. Chemical Physics Letters.DOI
203. Huajie Song, Heming Xiao, Haishan Dong (2006). Theoretical study of properties of H bonds and intermolecular interactions in linear cis-,trans-cyclotriazane clusters (n=2–8). The Journal of Chemical Physics.DOI
204. 许晓娟，陈兆旭，肖鹤鸣 (2005). Thermolysis initiation mechanisms and impact sensitivity Identification. 《中国化学会第九届全国量子化学学术会议》.
205. 邱玲，肖鹤鸣 (2005). Theoretical Studies and Molecular Designs of Cyclic Nitramines. 《中国化学会第九届全国量子化学学术会议》.
206. 黄玉成，居学海，邱玲，肖鹤鸣（2005）. HNO与单重态O自由基反应机理的理论研究. 《中国化学会第九届全国量子化学学术会议》.
207. 闫秀芬，肖鹤鸣（2005）. 硝基芳烃对黑呆头鱼毒性的QSAR不同方法比较. 《中国化学会第九届全国量子化学学术会议》.
208. 许晓娟，肖鹤鸣，居学海，贡雪东（2005）. ε-六硝基六氮杂异伍兹烷(CL-20)热解机理的理论研究. 《有机化学》.
209. 马秀芳，肖继军，黄辉，朱伟，李金山，肖鹤鸣（2005）. 分子动力学模拟浓度和温度对TATB/PCTFEPBX力学性能的影响. 《化学学报》.
210. 方国勇，徐丽娜，肖鹤鸣，居学海（2005）. 3-硝基-1,2,4-三唑-5-酮与NH3及H2O分子间相互作用的理论研究. 《化学学报》.
211. 邱玲，肖鹤鸣，居学海，贡雪东（2005）. 双环-HMX结构和性质的理论研究. 《化学学报》.
212. 宋华杰，肖鹤鸣，董海山，李波涛，刘永华（2005）. 硝酰胺二聚体静电能和交换能的理论计算. 《化学学报》.
213. 许晓娟，肖鹤鸣，居学海，贡雪东（2005）. 1,3,5,7-四硝基金刚烷结构和性能的理论研究. 《化学学报》.
214. 朱伟，肖继军，马秀芳，于艳春，肖鹤鸣（2005）. TATB和TATB／F2311力学性能的MD模拟. 《江苏海洋大学学报(自然科学版)》.
215. 马秀芳，肖继军，殷开梁，肖鹤鸣（2005）. TATB/聚三氟氯乙烯复合材料力学性能的MD模拟. Chinese Journal of Chemical Physics.
216. 邱玲，肖鹤鸣，居学海，贡雪东（2005）. 六硝基六氮杂三环十二烷的结构和性能——HEDM分子设计. Chinese Journal of Chemical Physics.
217. 黄玉成，胡应杰，肖继军，殷开梁，肖鹤鸣（2005）. TATB基PBX结合能的分子动力学模拟. 《物理化学学报》.
218. 居学海，肖鹤鸣 (2005). Theoretical Study of Polydifluoroaminoadamantane. 《中国化学会第九届全国量子化学学术会议》.
219. 周素芹，居学海，肖鹤鸣，范晓薇（2005）. 四唑与水二聚体相互作用的理论研究. 《火炸药学报》.
220. 马秀芳，肖继军，朱伟，肖鹤鸣（2005）. 浓度和温度影响TATB/PCTFE PBX力学性能、结合能和爆轰性能的理论研究. 《中国化学会第九届全国量子化学学术会议》.
221. 许晓娟，肖鹤鸣，居学海，贡雪东（2005）. 多硝基金刚烷红外光谱和热力学性质的理论研究. 《含能材料》.
222. 邱玲，肖鹤鸣，居学海，贡雪东（2005）. 四硝基四氮杂双环辛烷气相热解引发机理. 《含能材料》.
223. 马海霞，肖鹤鸣，宋纪蓉，胡荣祖，文振翼（2005）. 1,2,4-三唑-5-酮结构和性质的理论研究. 《含能材料》.
224. 邱玲，许晓娟，肖鹤鸣（2005）. 多硝基立方烷的合成、结构和性能研究进展. 《含能材料》.
225. 王桂香，肖鹤鸣，许晓娟，居学海（2005）. 基于量子化学计算硝胺化合物的爆速、爆压和感度. 《中国化学会第九届全国量子化学学术会议》.
226. 胡应杰，黄玉成，肖继军，肖鹤鸣（2005）. TATB/氟聚物PBX沿不同晶面力学性能的分子动力学模拟. 《中国科学:化学》.
227. 马海霞，宋纪蓉，胡荣祖，肖鹤鸣 (2005). The relationship between the structure and properties of 3,4-dinitrofurazanfuroxan. 《中国化学会第九届全国量子化学学术会议》.
228. 肖继军，马秀芳，朱伟，肖鹤鸣（2005）. (RDX) 2 和以RDX为基PBX的理论研究. 《中国化学会第九届全国量子化学学术会议暨庆祝徐光宪教授从教六十年论文摘要集》.
229. Xiao Heming (2005). Review on Synthesis,Structure and Performance of Polynitrocubanes. Energetic Materials.
230. 夏其英，肖鹤鸣，居学海，贡雪东（2004）. 叠氮乙烷二聚体分子间相互作用的理论研究. Chinese Journal of Chemical Physics.
231. 居学海，肖鹤鸣（2004）. 1,1-二氨基二硝基乙烯晶体的密度泛函理论研究. Chinese Journal of Chemical Physics.
232. 邱玲，居学海，肖鹤鸣（2004）. 高能化合物生成热的半经验分子轨道研究. 《含能材料》.
233. Qiying Xia, Heming Xiao, Xue‐Hai Ju, Xuedong Gong (2004). DFT study of dimethylaluminum azide clusters: Structures, energies, frequencies and thermodynamic properties. Chinese Journal of Chemistry.DOI
234. 宋华杰，肖鹤鸣，董海山（2004）. 从渐近修正Kohn-Sham轨道计算电子相关化的分子间作用能项. 《中国科学:化学》.
235. 肖鹤鸣（2004）. 高能体系中的分子间相互作用. 《科学出版社》.
236. Huajie Song, Heming Xiao, Haishan Dong, Yigang Huang, Xinping Long, Yei‐Peng Tang (2004). Ab initio calculation of intermolecular dispersion energy and induction energy of nitramide dimer. Chinese Journal of Chemistry.DOI
237. 肖鹤鸣（2004）. 高能化合物的结构和性质. 《国防工业出版社》.
238. 陈丽涛，肖鹤鸣，肖继军（2003）. 甲苯定向硝化的理论研究. 《化学学报》.
239. 陈丽涛，肖鹤鸣，居学海，姬广富（2003）. 苯硝化反应机理及其溶剂效应的理论研究. 《中国科学:化学》.
240. 夏其英，肖鹤鸣，居学海，贡雪东（2003）. 叠氮甲烷二聚体分子间相互作用的abinitio研究. 《含能材料》.
241. 王飞，许晓娟，肖鹤鸣，张骥（2003）. 多硝基金刚烷生成热和稳定性的理论研究. 《化学学报》.
242. 宋纪蓉，马海霞，黄洁，胡荣祖，肖鹤鸣，陈兆旭，郁开北（2003）. NTO镉(Ⅱ)配合物的合成、结构及量子化学研究. 《中国科学:化学》.
243. 居学海，肖鹤鸣（2003）. TATB及其衍生物的撞击感度与C—NO2键级的关系. Journal of Molecular Science.
244. 肖鹤鸣，夏其英，居学海（2003）. 叠氮乙烯二聚体分子间相互作用的理论研究. 《南京理工大学学报》.
245. 姬广富，肖鹤鸣，居学海，董海山（2003）. TATB晶体结构的周期性密度泛函理论研究. 《化学学报》.
246. 居学海，肖鹤鸣，姬广富（2003）. α-Pb（N3）2晶体的周期性从头计算. 《化学学报》.
247. 肖鹤鸣，陈丽涛，居学海，姬广富 (2003). A theoretical study on nitration mechanism of benzene and solvent effects. Science China Chemistry.
248. Xue‐Hai Ju, Heming Xiao, Qiying Xia (2003). Theoretical Study on Intermolecular Interactions and Thermodynamic Properties of Difluoroamine Complex. Chinese Journal of Chemistry.DOI
249. 宋华菊，俞柏恒，肖鹤鸣（2003）. “最小键级原理”的从头算证实——苯和苯胺类硝基衍生物. Chinese Journal of Chemical Physics.
250. 宋纪蓉，马海霞，黄洁，胡荣祖，肖鹤鸣，陈兆旭，郁开北 (2003). Crystal structure and quantum chemical investigation of [Cd（NTO）4Cd（H2O）6]·4H2O. Science China Chemistry.
251. Litao Chen, Heming Xiao, Jijun Xiao, Xuedong Gong (2003). DFT Study on Nitration Mechanism of Benzene with Nitronium Ion. The Journal of Physical Chemistry A.DOI
252. 肖继军，姬广富，杨栋，肖鹤鸣（2002）. 环三甲撑三硝胺(RDX)结构和性质的DFT研究. Chinese Journal of Structural Chemistry.
253. 王大喜，肖鹤鸣（2002）. 烷基硝酸酯气相水解和取代基效应的量子化学研究. 《火炸药学报》.
254. 肖继军，贡雪东，肖鹤鸣（2002）. 环五甲撑五硝胺(CRX)结构和性质的DFT预示. Chinese Journal of Chemical Physics.
255. 谭金芝，肖鹤鸣，贡雪东，李金山（2002）. 硝酸乙酯分子间相互作用的ab initio研究. 《化学学报》.
256. 姬广富，肖鹤鸣，董海山（2002）. β-HMX晶体结构及其性质的高水平计算研究. 《化学学报》.
257. 姬广富，肖鹤鸣，董海山（2002）. TATB固体与表面吸附水的相互作用研究. 《化学学报》.
258. 肖继军，张骥，杨栋，肖鹤鸣（2002）. 环杂硝胺结构和性能的DFT比较研究. 《化学学报》.
259. 宋华杰，董海山，郝莹，肖鹤鸣（2002）. 氟聚物与TATB界面作用的XPS评价. 《南京理工大学学报》.
260. 肖继军，张骥，肖鹤鸣（2002）. 共轭和笼状体系精确生成热的计算. 《含能材料》.
261. 谭金芝，肖鹤鸣，贡雪东，李金山（2002）. 硝酸甲酯分子间相互作用的DFT和ab initio比较. 《物理化学学报》.
262. 肖继军，张骥，杨栋，肖鹤鸣（2002）. 环四甲撑四硝胺(HMX)结构和性质的DFT研究. Chinese Journal of Chemical Physics.
263. Xue‐Hai Ju, Heming Xiao (2002). Theoretical Study on Intermolecular Interactions and Thermodynamic Properties of Nitroamine Dimers. Chinese Journal of Chemistry.DOI
264. Jianfen Fan, Heming Xiao, Bastiaan Van de Graaf, Qiuxia Wang, Swie Lan Njo, Qiying Xia (2002). Influences of Brönsted Acidic Sites in H[Al]ZSM‐5 on Polarization and Electronegativity of Ethene Studied by Molecular Dynamics. Chinese Journal of Chemistry.DOI
265. 王遵尧，肖鹤鸣，李金山（2001）. F+Cl2→ClF+Cl和Cl′F+Cl→Cl′+ClF的反应机理. 《物理化学学报》.
266. 王遵尧，肖鹤鸣（2001）. 反应(Cl+HBr→HCl+Br和Cl+HBr→BrCl+H)机理和速率的密度泛函理论研究. Chinese Journal of Chemical Physics.
267. 宋华杰，董海山，郝莹，肖鹤鸣，李敬明（2001）. 用动态力学分析技术评价TATB/氟聚物复合材料界面. 《爆炸与冲击》.
268. 姬广富，肖鹤鸣，董海山，贡雪东，李金山，b王遵尧（2001）. 二氨基二硝基乙烯结构和性质的理论研究. 《化学学报》.
269. 王遵尧，肖继军，姬广富，陈兆旭，肖鹤鸣（2001）. Cl2+2HBr=2HCl+ Br2反应的机理和应用. 《中国科学:化学》.
270. 张骥，肖鹤鸣（2001）. 多异氰基立方烷生成热的理论研究——高能量密度材料(HEDM)的寻求. 《中国科学:化学》.
271. 陈兆旭，宋伟红，肖鹤鸣（2001）. 烷基叠氮化物热解机理的AM1-MO研究. 《火炸药学报》.
272. Jinshan Li, Feng Qi Zhao, Fuqian Jing, Heming Xiao (2001). A theoretical study of intermolecular interaction of HNO3 dimer. Journal of Molecular Structure THEOCHEM.DOI
273. Jin‐Zhi Tan, Heming Xiao, Xuedong Gong, Jinshan Li (2001). Ab initio Study on the Intermolecular Interaction and Thermodynamic Properties of Methyl Nitrate Dimer. Chinese Journal of Chemistry.DOI
274. Jtan‐Fen Fan, Qiying Xia, Xuedong Gong, Heming Xiao (2001). Comparison of Ethene Diffusion Characteristics in H[Al]ZSM‐5 at 300 K and 400 K by Molecular Dynamics. Chinese Journal of Chemistry.DOI
275. 李金山，肖鹤鸣，董海山（2000）. PBX量子化学研究——TATB与甲烷、聚乙烯分子间的相互作用. 《爆炸与冲击》.
276. 王遵尧，陈兆旭，肖鹤鸣，贡雪东，杨春生（2000）. F2+2HCl→2HF+Cl2反应机理的密度泛函理论研究. 《化学学报》.
277. 肖鹤鸣，李金山，董海山（2000）. 高能体系分子间相互作用研究——含NNO2和NH2混合物. 《化学学报》.
278. 李金山，肖鹤鸣（2000）. 叠氮化氢二聚体的分子间相互作用. 《物理化学学报》.
279. 肖鹤鸣（2000）. 四唑化学的现代理论. 《科学出版社》.
280. 李金山，肖鹤鸣，董海山（2000）. 苯并氧化呋咱稳定性和异构化的DFT和ab initio. 《中国工程物理研究院科技年报（2000）》.
281. 张骥，肖鹤鸣，贡雪东，李金山（2000）. 六硝基六氮杂异伍兹烷气相热解引发反应的理论研究. 《含能材料》.
282. 王遵尧，肖鹤鸣，贡雪东（2000）. 二叠氮季戊二醇二硝酸酯的构象和IR谱的密度泛函理论研究. 《含能材料》.
283. 王遵尧，肖鹤鸣，贡雪东，姬广富（2000）. Cl+F2→ClF+F和F+ClF′→ClF+F′反应机理的密度泛函理论研究. Chinese Journal of Chemical Physics.
284. 王遵尧，肖鹤鸣（2000）. 密度泛函理论诸方法计算卤素和卤化物的比较研究. Journal of Molecular Science.
285. Jinshan Li, Heming Xiao, Hai‐Shan Dong (2000). A theoretical study on the intermolecular interaction of energetic system—Nitromethane dimer. Chinese Journal of Chemistry.DOI
286. 李金山，肖鹤鸣，董海山（2000）. TATB与二氟甲烷以及与聚偏二氟乙烯的分子间相互作用. 《中国工程物理研究院科技年报（2000）》.
287. 贡雪东，肖鹤鸣（1999）. 硝酸甲酯与硝酸乙酯的结构、振动频率和热力学性质的密度函数理论(DFT)研究. 《化学学报》.
288. 陈兆旭，肖鹤鸣（1999）. 四唑衍生物异构化反应的理论研究. 《化学学报》.
289. 肖鹤鸣，陈兆旭（1999）. “四唑化学”的理论研究. 《面向21世纪的科技进步与社会经济发展（上册）》.
290. 陈兆旭，宋伟红，肖鹤鸣（1999）. 有机叠氮化物几何构型和生成热的分子轨道研究. 《含能材料》.
291. 李金山，肖鹤鸣，贡雪东，董海山（1999）. 2-叠氮-1,3,5-三硝基苯热解反应的机理及其热力学和动力学理论研究. 《爆炸与冲击》.
292. 肖鹤鸣，陈兆旭（1999）. 四唑互变异构反应的密度泛函理论(DFT)研究. 《化学学报》.
293. Zhao‐Xu Chen, Heming Xiao, Baohua Gao (1999). Theoretical study on tetrazole and its derivatives (3) MP2 and thermodynamic calculations of amino derivatives of tetrazole. Chinese Journal of Chemistry.DOI
294. 李金山，肖鹤鸣，董海山（1999）. 均三叠氮基三硝基苯热解反应的理论研究. Chinese Journal of Chemical Physics.
295. Daxi Wang, Shuyuan Li, Ying Yu, Mingjun Wang, Heming Xiao, Zhao‐Xu Chen (1999). Theoretical and experimental studies of structure and inhibition efficiency of imidazoline derivatives. Corrosion Science.DOI
296. 翟宇峰，曾仕伦，肖鹤鸣（1998）. 在酸性介质中 N-H 伪酸 Mannich 反应机理的量子化学研究. 《含能材料》.
297. 宋纪蓉，陈兆旭，肖鹤鸣，胡荣祖，李福平，郁开北（1998）. 3-硝基-1,2,4-三唑-5-酮钾配合物的制备、晶体结构和量子化学研究. 《化学学报》.
298. 陈兆旭，肖鹤鸣，宋纪蓉，胡荣祖，李福平（1998）. 3-硝基-1,2,4-三唑-5-酮的铜配合物的量子化学研究. 《无机化学学报》.
299. 陈兆旭，肖鹤鸣，高宝华（1998）. 四唑及其衍生物的理论研究(6). 《物理化学学报》.
300. 陈兆旭，肖鹤鸣（1998）. 四唑及其衍生物的理论研究 (8) 硝氨四唑衍生物的从头算. 《化学学报》.
301. 陈兆旭，肖鹤鸣，贡雪东（1998）. 四唑及其衍生物的理论研究 Ⅱ.一氯代四唑负离子的从头算. 《化学学报》.
302. 高贫，肖鹤鸣，黄寅生（1998）. 用ab initio方法研究NaN3的几何构型、电子结构和热力学、动力学性质. Journal of Molecular Science.
303. 陈兆旭，许晨昱，肖鹤鸣（1998）. 四唑及其衍生物的理论研究(9)——腈基四唑衍生物的ab initio和热力学计算. Journal of Molecular Science.
304. 翟宇峰，凌月，肖鹤鸣 (1998). Theoretical Studies on the Mechanism of Mannich Reaction Involving Iminium Salt as Potential Mannich Reagent(4)——Use 2-Methylpropaldehyde as Pseudo-acid Component. Journal of Molecular Science.
305. 肖鹤鸣，陈兆旭，高宝华（1998）. 5-氯四唑银配合物的 ab initio 研究. Journal of Molecular Science.
306. Ｅ．Ａ．阿娜托娃，贡雪东，肖鹤鸣，Ｔ．Ｓ．彼维娜 (1998). Prediction of Crystal Structure and Density for Benzotrifuroxan(BTF) by AAPM. Journal of Molecular Science.
307. 贡雪东，肖鹤鸣，董海山 (1998). Quantum chemical studies on the structures, properties and decomposition of the azido derivatives of trinitrobenzenes. Chinese Journal of Chemistry.
308. 李金山，肖鹤鸣，陈兆旭，贡雪东，董海山（1998）. 邻硝基叠氮苯分解机理的PM3-MO方法研究. Journal of Molecular Science.
309. 贡雪东，肖鹤鸣（1997）. 一元硝酸酯热解反应的理论研究. 《物理化学学报》.
310. 李金山，曾刚，肖鹤鸣，黄泽宁（1997）. 多硝基芳香化合物撞击感度的量子化学研究. 《火炸药学报》.
311. 贡雪东，肖鹤鸣，高贫（1997）. 季戊四醇四硝酸酯的分子结构和热解机理. 《有机化学》.
312. 樊建芬，肖鹤鸣，李永红，洪三国（1997）. 含 NO2分子热解自由基机理的 UHF-AM1 研究（I）——硝基甲烷. 《南京理工大学学报》.
313. 樊建芬，肖鹤鸣，李永红，洪三国（1997）. 含 NO2分子热解自由基机理的 UHF-AM1 研究（Ⅱ）——硝酸甲酯. 《南京理工大学学报》.
314. 张教强，朱春华，贡雪东，肖鹤鸣（1997）. 1,3,3-三硝基氮杂环丁烷及其衍生物的热解机理的AM1研究. 《物理化学学报》.
315. 陈兆旭，肖鹤鸣，宋纪蓉，胡荣祖，李福平（1997）. 3-硝基-1,2,4-三唑-5-酮的锰钴和镍配合物的分子轨道研究. Journal of Molecular Science.
316. 肖鹤鸣，李永富，高宝华，钱建军（1996）. KN3和TIN3的能带结构、导电性和爆炸性. Chinese Journal of Chemical Physics.
317. 肖鹤鸣，李永富（1995）. 金属叠氮化物的能带和电子结构——感度和导电性. 《中国科学:化学》.
318. 肖鹤鸣，李宇敏，李永富（1995）. 伯硝胺酸催化分解动力学的理论研究. 《化学学报》.
319. 肖鹤鸣，李永富 (1995). Banding and electronic structures of metal azides——Sensitivity and conductivity. Science China Chemistry.
320. 贡雪东，俞柏恒，王大喜，肖鹤鸣（1994）. 硝酸酯分子几何构型的量子化学研究. 《有机化学》.
321. 肖鹤鸣，李永富，钱建军（1994）. 碱金属和重金属叠氮化物的感度和导电性研究. 《物理化学学报》.
322. 肖鹤鸣，贡雪东，俞柏恒（1994）. 硝酸酯化合物生成热的分子轨道研究. 《化学学报》.
323. 李永富，肖鹤鸣（1993）. 叠氮根电负性的量子化学研究. 《化学学报》.
324. 肖鹤鸣（1993）. 硝基化合物的分子轨道理论. 《国防工业出版社》.
325. 唐泽华，肖鹤鸣，李永富，王大喜（1993）. DDNP的几何构型和电子结构研究. 《兵工学报》.
326. 李宇敏，俞柏恒，蒋金怀，肖鹤鸣（1993）. Mannich反应胺组分的分子几何优化研究. 《南京理工大学学报》.
327. 李永富，刘洪霖，高宝华，肖鹤鸣（1993）. DV—Xα计算函数电荷快速自洽法. 《计算机与应用化学》.
328. 李永富，肖鹤鸣，王文宁，范康年（1992）. 硝胺及其甲基衍生物的从头计算研究 Ⅲ.甲硝胺及其同位素衍生物的谐性力场和振动光谱. 《化学学报》.
329. 肖鹤鸣，王大喜（1992）. 硝酸酯类的量子化学研究——硝化甘油的热解机理. 《兵工学报》.
330. 王大喜，肖鹤鸣，高宝华（1992）. 硝酸酯类的量子化学研究——硝酸甲酯辐射引爆机制. 《南京理工大学学报》.
331. 王大喜，李树森，肖鹤鸣（1992）. 硝酸酯类分子力学参数的确定和应用. 《化学学报》.
332. 肖鹤鸣，唐泽华，高宝华（1992）. 可多重N-羟甲基化的Mannich反应机理研究. 《化学学报》.
333. 江明，丁海清，俞马宏，朱堂烈，肖鹤鸣，高怀琳（1992）. MNT和DNT同分异构体的偶极矩实测和计算. 《南京理工大学学报》.
334. 肖鹤鸣，江明，俞马宏，丁海清，高怀琳，王殿福（1991）. 单硝基甲苯和多硝基甲苯偶极矩的理论计算和实验测定. 《有机化学》.
335. 唐泽华，肖鹤鸣（1991）. 多硝基甲烷Mannich碱稳定性的理论研究. 《化学学报》.
336. 肖鹤鸣，李永富，周扣洪，樊建芬（1991）. 纤维素三硝酸酯的能带和电子结构. 《兵工学报》.
337. 肖鹤鸣，唐泽华（1990）. 多硝基甲烷Mannich反应中的前线轨道相互作用. Chinese Journal of Chemical Physics.
338. 范康年，肖鹤鸣，李永富（1989）. 硝胺及其甲基衍生物的从头计算研究——Ⅰ.平衡几何构型的全优化. 《化学学报》.
339. 肖鹤鸣，江明（1989）. 硝基甲烷热解机理的量子化学研究. 《化学学报》.
340. 李永富，肖鹤鸣，高宝华，吴念勤，范康年（1989）. Texas从头计算程序的移植和应用. 《南京理工大学学报》.
341. 江明，肖鹤鸣，冯蓓雷，高宝华，于恒泰（1989）. Gauss 80从头计算程序的移植和应用. 《南京理工大学学报》.
342. 肖鹤鸣，樊建芬（1989）. 芳香族硝基化合物E1/2和电子结构的定量关系. 《南京理工大学学报》.
343. 肖鹤鸣，樊建芬（1988）. 苯和甲苯的硝基衍生物的极谱行为递变规律. 《分析化学》.
344. 肖鹤鸣，江明（1988）. 硝基甲烷的热解反应动力学和机理. 《火炸药》.
345. 肖鹤鸣，李永富，冯蓓雷，吴念勤，高宝华（1988）. 芳香族硝基炸药感度和安定性的量子化学研究-IV.甲苯和苯酚类硝基衍生物. 《南京理工大学学报》.
346. 肖鹤鸣，邓娅，陈里（1987）. 环脲硝胺化合物的性能和电子结构之间的关系——I.羰基伸缩频率和键级、双原子作用能的近似线性相关. 《物理化学学报》.
347. 单晓音，肖鹤鸣，高宝华，吴念勤（1987）. 分子波函数绘图程序移植成功. 《南京理工大学学报》.
348. 肖鹤鸣，冯蓓雷，李永富，邓娅（1986）. 硝基甲烷的从头计算研究. 《南京理工大学学报》.
349. 肖鹤鸣，冯蓓雷，李永富，邓娅（1986）. 硝基烷系列分子的从头计算研究. 《化学学报》.
350. 肖鹤鸣，张昭明，钱焕延，崔伯山（1985）. 卤代苯及其硝基衍生物的硝化活性理论判别——(Ⅰ)四种判据的应用和比. 《南京理工大学学报》.
351. 肖鹤鸣，王遵尧，姚剑敏（1985）. 芳香族硝基炸药感度和安定性的量子化学研究——Ⅰ.苯胺类硝基衍生物. 《化学学报》.
352. 肖鹤鸣，张昭明，钱焕延，崔伯山（1985）. 卤代苯及其硝基衍生物的硝化活性理论判别 (Ⅱ)fi,HOMO和WD,i的推广应用. 《南京理工大学学报》.
353. 肖鹤鸣，钱焕延，李重德（1983）. 炸药及其相关物的电子结构研 Ⅱ、甲苯和氯苯的硝基衍生物的SHMO和CNDO/2计算. 《南京理工大学学报》.
354. 肖鹤鸣，邓娅，曲绍清，朱乃红（1983）. 苯酚及其硝基衍生物的酸性递变规律. 《南京理工大学学报》.
355. 肖鹤鸣，钱焕延，李重德（1983）. 苯胺和苯酚系列硝基衍生物的电子结构——分子图的建立和应用. 《火炸药》.
356. 肖鹤鸣（1983）. 甲苯中超共轭效应的群论处理——兼论定性分子轨道理论的意义. Journal of Molecular Science.
357. 肖鹤鸣（1982）. 群论在设计分子结构计算模型中的应用——一个“困难”问题的由来和解决. 《南京理工大学学报》.
358. 肖鹤鸣（1981）. 甲苯中的超共轭效应和甲苯硝化机理. 《南京理工大学学报》.