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科研机构
上海药物研究所 [3]
武汉物理与数学研究所 [2]
四川大学 [2]
北京大学 [1]
西安交通大学 [1]
内容类型
期刊论文 [9]
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2018 [1]
2016 [1]
2012 [1]
2009 [2]
2008 [2]
2005 [1]
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Accurate Calculation of the Energy Barriers and Rate Constants of the Large-size Molecular Reaction System for Abstraction from Alkyl Hydroperoxides
期刊论文
ACTA CHIMICA SINICA, 2018, 卷号: Vol.76 No.4, 页码: 311-318
作者:
Chen Fangfang
;
Sun Xiaohui
;
Yao Qian
;
Li Zerong
;
Wang Jingbo
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/02/25
hydrogen abstraction of alkyl hydroperoxides
reactant complex
reaction class isodesmic reaction method
rate constant
negative activation energy
Computational Studies on the Molecular Stability and Detonation Performance of Nitraminebenzene Derivatives as Novel High-Energy Materials
期刊论文
POLYCYCLIC AROMATIC COMPOUNDS, 2016, 卷号: 36, 页码: 789-800
作者:
Meng, Xiaoli
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  |  
浏览/下载:3/0
  |  
提交时间:2019/11/26
isodesmic reaction
density function theory
high-energy density compounds
benzene derivatives
detonation performance
Hydrogen Abstraction Reactions of OH Radicals with CH3CH2CH2Cl and CH3CHClCH3: A Mechanistic and Kinetic Study
期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2012, 卷号: 33, 期号: 1, 页码: 66-75
作者:
Wang, Li
;
Li, Yanjie
;
He, Hongqing
;
Zhang, Jinglai
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2015/06/25
CH3CH2CH2Cl
CH3CHClCH3
Rate constants
Direct dynamics method
Four-parameter expression
Design of Synthetic Route and Prediction of Properties for a Novel High Energetic Density Compound 3,6-Bis(3,5-dinitro-1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-1,4-dioxide
期刊论文
ACTA CHIMICA SINICA, 2009, 卷号: 67, 期号: 20, 页码: 2343-2348
作者:
Lian Peng
;
Lai Weipeng
;
Wang Bozhou
;
Ge Zhongxue
;
Zhu Weiliang
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2019/01/08
3,6-bis(3,5-dinitro-1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-1,4-dioxide
density functional theory
isodesmic reaction
detonation property
impact sensitivity
retrosynthesis analysis
designofsyntheticrouteandpredictionofpropertiesforanovelhighenergeticdensitycompound36bis35dinitro124triazol1yl1245tetrazine14dioxide
期刊论文
actachimicasinica, 2009, 卷号: 67, 期号: 20, 页码: 2343
作者:
Lian PZ(廉鹏宰)
;
Lai YP(来蔚鹏)
;
Wang BZ(王伯周)
;
Ge ZX(葛忠学)
;
Zhu WL(朱维良)
收藏
  |  
浏览/下载:26/0
  |  
提交时间:2020/07/01
DETONATION PROPERTIES
IMPACT SENSITIVITY
EXPLOSIVES
CHEMISTRY
3,6-bis(3,5-dinitro-1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-1,4-dioxide
density functional theory
isodesmic reaction
detonation property
impact sensitivity
retrosynthesis analysis
Theoretical study of the reactions CF3CH2OCHF2+OH/Cl and its product radicals and parent ether (CH3CH2OCH3) with OH
期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2008, 卷号: 29, 期号: 4, 页码: 550-561
作者:
Yang, Lei
;
Liu, Jing-Yao
;
Wang, Li
;
He, Hong-Qing
;
Wang, Ying
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  |  
浏览/下载:17/0
  |  
提交时间:2015/10/13
density functional theory
direct dynamics
rate constant
variational transition-state theory
Theoretical studies on the thermodynamic product size distribution in nucleation-elongation polymerization under imbalanced stoichiometry
期刊论文
macromolecules, 2008
Zhao, Dahui
;
Yue, Kan
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  |  
浏览/下载:3/0
  |  
提交时间:2015/11/12
REACTION-INDUCED CRYSTALLIZATION
SUPRAMOLECULAR POLYMERS
REVERSIBLE POLYMERIZATION
HELICAL TRANSITION
SELF-ORGANIZATION
L-ALANINE
ASSEMBLIES
MACROMOLECULES
REACTIVITY
MODELS
Substituent effects on the trans/cis isomerization and stability of diazenes
期刊论文
CHEMICAL PHYSICS LETTERS, 2005, 卷号: 408, 期号: 1-3, 页码: 101-106
作者:
Pu, XM
;
Wong, NB
;
Zhou, G
;
Gu, JD
;
Tian, AM
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  |  
浏览/下载:9/0
  |  
提交时间:2019/01/08
Theoretical studies on the structure and spectral properties of cycloocta-1,5-diene-3,7-diyne
期刊论文
ACTA CHIMICA SINICA, 2000, 卷号: Vol.58 No.3, 页码: 347-350
作者:
Wang, FH
;
Wang, X
;
Jin, FQ
;
Zhou, G
;
Tian, AM
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2019/02/25
cycloocta-1,5-diene-3,7-diyne
vibrational spectra
isodesmic reaction
nature bond orbital
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