Molecular Design and Property Prediction for a Series of Novel Dicyclic 2,6-Diamino-3,5-Dinitropyraz

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：bianhaoyi1000

【摘要】

：

　　Quantum chemistry calculations and thermodynamics methods were carried out to screen out novel high energy density materials(HEDMs)from several new derivati

【作者】

：

DongXiang;GuolinXiong;ZhichaoLiu;

【机构】

：

Institute for Computation in Molecular and Materials Science and Department of Chemistry,Nanjing Uni

【出处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年期

下载到本地 , 更方便阅读

下载此文赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

　　Quantum chemistry calculations and thermodynamics methods were carried out to screen out novel high energy density materials(HEDMs)from several new derivatives with dicyclic structures of 2,6-diamino-3,5-dinitropyrazine-1-oxide(LLM-105)and 1,3,3-trinitroazetidine(TNAZ).

其他文献

Mechanism of Two Successive N-methyl C-H Bond Activations on a Phosphine-Tethered N-Heterocyclic Car

　　Recently the Cabeza group reported a unique successive N-methyl C–H bond activation on a phosphine-tethered N-heterocyclic triruthenium carbene complexes.

会议

Kinetics of OH+ketohydroperoxides in the low-temperature oxidation of n-pentane:Multi-path variation

　　Ketohydroperoxides(KHP)are important intermediates in the low-temperature oxidation of n-alkanes,and their fate has an important effect on low-temperature-o

会议

A Chemically Accurate Potential Energy Surface for Dissociative Chemisorption of Methane on Ni(111)

　　The dissociation of methane on metal surface has become one of the most studied gas-surface reactions due to its industrial significance.In the present work

会议

Theoretical study of interlayer exciton binding energy in atomically thin heterostructures

　　Van der Waals heterostructures composed of two-dimensional transition-metal dichalcogenides layers show great potential for atomically thin optoelectronic a

会议

Reactive and nonreactive scattering of CO2 on Ni(100)with a Generalized Langevin Oscillator Model

　　Dissociative chemisorption of CO2 on the metal has attracted an increasing interest in recent years thanks to its importance in CO2 reduction and activation

会议

Theoretical studies of the absorption spectra of H2O and its isotopes at room temperature

　　The second(B)photoabsorption band of H2O in the vacuum ultraviolet(VUV)region emerges from 140 nm with a number of nearly equidistant osci llation structure

会议

基于第一性原理的甲烷在铜表面脱氢的自由能计算

　　石墨烯作为二维明星材料在微电子器件，化学传感器以及输运等应用方面具有巨大潜力。但是如何制备出大面积高质量的石墨烯依然是石墨烯迈向工业应用的一大障碍。

会议

第一性原理甲烷铜表面脱氢石墨微电子器件化学传感器巨大潜力

A Hybrid Learning Algorithm for Neural Networks to Fit Potential Energy Surface

　　Artificial neural networks(ANNs)have been widely used to fit the potential energy surface.Levenberg-Maquard(LM)algorithm is a powerful neural network traini

会议

Theoretical Studies of Unimolecular Thermal Decomposition Reactions of n-Hexane and the n-Hexene Iso

　　Alkenes are not only important components of realistic fuels,but also important intermediates during combustion processes for all hydrocarbon and many alter

会议

theandDecomposition Reactions

Unlocking the potential of graphene for water oxidation from orbital hybridization strategy

会议

Molecular Design and Property Prediction for a Series of Novel Dicyclic 2,6-Diamino-3,5-Dinitropyraz

与本文相关的学术论文