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中文摘要：
调试当前国际上流行的相关程序，自行优化力场和自编配套程序，对HMX（α、β和δ晶型）、CL-20（α、γ、δ和ε晶型）等典型硝胺炸药，实施量子力学（QM）、分子力学（MM）和分子动力学（MD）的静态和动态计算或模拟，探讨各晶型下的晶体、分子和电子结构与撞击起爆机理和撞击感度等性能的关系并考察温度、压力和晶型转变等条件的影响。对硝基和硝酸酯类典型炸药（如TATB、PETN等）作类似推广研究并检验、修
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期刊论文
A Quantum Chemical Study on Thermolysis Initiation Mechanisms and Impact Sensitivity of Energetic Ma
First-principles study of the four polymorphs of crystalline octahydro- 1,3,5,7-tetranitro-1,3,5,7-t
Theoretical studies on heats of formation, group interactions, and bond dissociation energies in neo
Theoretical Investigation on Structures, Density, Detonation Properties and Pyrolysis Mechanism of H
DFT Studies on the Four Polymorphs of Crystalline CL-20 and the Influences of Hydrostatic Pressure o
Ab initio study of electronic structure and optical properties of heavy-metal azides: TlN3, AgN3, an
Theoretical Studies on the Structures, Thermodynamic Properties, Detonation Properties, and Pyrolysi
Theoretical Studies on the Thermodynamic Properties and Detonation Properties of Bicyclic Nitramines
First-principles study of structural and vibrational properties of crystalline silver azide under hi
Detonation Velocities and Pressures, and their Relationships with Electric Spark Sensitivities for N
Theoretical Investigation on Density, Detonation Properties and Pyrolysis Mechanism of Nitro Derivat
Molecular Packing Prediction and Periodic Calculations on Three Polynitroadamantanes as Potential Hi
Substituent Effect on the Molecular Stability, Group Interaction, Detonation Performance, and Thermo
Density functional theory study of structural, vibrational, and thermodynamic properties of crystall
Electronic structure and optical properties of crystalline strontium azide and barium azide by ab in
First-principles study of crystalline mono-amino-2,4,6-trinitrobenzene, 1,3-diamino-2,4,6-trinitrobe
Computational Studies on Polynitrohexaazaadmantanes as Potential High Energy Density Materials (HEDM
Looking for High Energy Density Compounds among Hexaazaadamantane Derivatives with –CN, –NC, and –ON
Calculation of Detonation Velocity, Pressure, and Electric Sensitivity of Nitro Arenes Based on Quan
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