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作品数：393被引量：354H指数：7
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The First-principles Study on the Rectification of Molecular Junctions Based on the Alkyl-chain-modified[2,5?]Bipyrimidinyl(biphenyl isocyanide)gold(Ⅰ)被引量：1
《Chinese Journal of Structural Chemistry》2020年第10期1763-1769,1741,共8页GAO Quan-Dang YANG E 
the National Natural Science Foundation of China(21401023)。
Using density functional theory(DFT)combined with nonequilibrium Green?s function investigates the electron-transport properties of several molecular junctions based on the[2,5?]bipyrimidinyl(biphenyl isocyanide)gold(...
关键词：the first-principles isocyanide gold(Ⅰ)compound alkyl chain rectifying ratio 
The First Principle Study on the Rectification of Molecular Junctions Based on the Alkyl-chain-modified Phenyl Benzothiophene Derivative被引量：2
《Chinese Journal of Structural Chemistry》2018年第7期1037-1044,共8页Fuzhou 350007 China） 
supported by the National Natural Science Foundation of China(21401023)
Using density functional theory（DFT） combined with nonequilibrium Green＇s function investigates the electron-transport properties of several molecular junctions based on the PBTDT-CH=NH molecule, which is modified ...
关键词：the first principle phenyl benzothiophene alkyl chain RECTIFICATION 
Solvothermal Syntheses, Crystal Structures, Thermal Stability and Quantum Chemistry of Dinuclear Trialkyltin Complexes Constructed by Camphoric Acid被引量：3
《Chinese Journal of Structural Chemistry》2014年第10期1521-1526,共6页庾江喜 邝代治 冯泳兰 朱小明 蒋伍玖 张复兴 
Supported by Natural Science Foundation of Hunan Province(No.13JJ3112);Scientific & Technological Projects of Hunan Province(No.2013TZ2025,2014NK3086);Open Foundation of Innovation Platform of Hunan Provincial University(No.13K105,14K014);Scientific & Technological Projects of Hengyang City(No.2012KJ30);Cultivation projects Based on Collaborative Innovation Center of Hengyang Normal University(No.12XT02);the Youth Backbone Teacher Training Program of Hengyang Normal University(2012)
Two dinuclear organotin complexes C8H14（CO2SnCy3）2（1）（Cy = cyclohexyl group） and C8H14[CO2Sn（CH2CMe2Ph）3]2（2） were synthesized by the reactions of camphoric acid with tricyclohexyltin hydroxide and bis[tri（...
关键词：trialkyltin complex camphoric acid solvothermal synthesis structure quantum chemistry 
QSPR of n-Octanol/water Partition Coefficient (lgK_(ow)) for Alkyl(1-phenylsulfonyl) Cycloalkane-carboxylates被引量：4
《Chinese Journal of Structural Chemistry》2009年第2期143-150,共8页翟志才 柳红霞 王遵尧 赵林飞 
Supported by the Key Program of National Natural Science Foundation of China (No. 20737001);the National Science Foundation for Post-doctoral Scientists of China (No. 2003033486)
Quantum chemistry parameters of 28 alkyl（1-phenylsulfonyl） cycloalkane-carboxy-lates were computed at the 6-31G＊ level in fully optimal manner using B3LYP method of density functional theory （DFT）. With GQSARF2.0...
关键词：quantitative structure-property relationship （QSPR） alkyl（1-phenylsulfonyl） cycloalkane-carboxylate density functional theory （DFT） n-octanol/water partition coefficient （lgKow） molecular electronegativity distance vector （MEDV） 
Quantitative Correlation of Chromatographic Retention and Acute Toxicity for Alkyl(1-phenylsulfonyl) Cycloalkane Carboxylates and Their Structural Parameters by DFT被引量：7
《Chinese Journal of Structural Chemistry》2005年第7期851-857,740,共8页WANGZun-Yao HANXiang-Yun WANGLian-Sheng 
This work was financially supported by the National Basic Research Program of China (2003CB415002), the China Postdoctoral Science Foundation (No. 2003033486) and the Natural Science Research Fund of University in Jiangsu (04KJB150149)
Twenty eight alkyl(1-phenylsulfonyl) cycloalkane carboxylates were computed at the B3LYP/6-31G* level. Based on linear solvation energy theory, two quantitative correlation equations of the molecular structures of alk...
关键词：chromatographic retention acute toxicity photobacterium density functional theory method linear solvation energy theory quantitative structure-property relationship (QSPR) quantitative structure-activity relationships (QSAR) 
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