STRUCTURE-ACTIVITY

作品数：72被引量：82H指数：5
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相关机构：延边大学北京大学广东医学院南京药物研究所更多>>
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Solar-Powered Environmentally Friendly Hydrogen Production:Advanced Technologies for Sunlight-Electricity-Hydrogen Nexus被引量：1
《Chinese Journal of Structural Chemistry》2022年第5期15-29,共15页Weiquan Ji Kang Zhang Ke Zhan Ping Wang Xianying Wang Ya Yan 
financially supported by the Natural Science Foundation of Shanghai(22ZR1471900);Shanghai Municipal Science and Technology Commission of Carbon Peak&Carbon Neutrality Project(21DZ1207900);the Hundred Talents Program of the Chinese Academy of Sciences(E13ZB313,E11YB515)。
Hydrogen production from water splitting is a clean and sustainable hydrogen production route to alleviate the current energy crisis.However,factors such as energy conversion efficiency,cost-effectiveness,and social b...
关键词：water splitting hydrogen production green coupling system sunlight-electricity-hydrogen structure-activity relations 
Quantitative Structure-activity Relationship Models of Monomer Reactivity
《Chinese Journal of Structural Chemistry》2019年第11期1867-1873,共7页YU Xin-Liang YI Xiang YANG Hui-Qiong 
supported by the National Natural Science Foundation of China(No.21472040);the Scientific Research Fund of Hunan Education Department(Nos.16A047 and 18A344);the Open Project Program of Hunan Provincial Key Laboratory of Environmental Catalysis & Waste Regeneration(Hunan Institute of Engineering)(2018KF11)
The reactivity parameters,Q and e,in the Q-e scheme reflect the reactivities of a monomer(or a radical)in free-radical copolymerizations.By applying multiple linear regression(MLR)analysis,the optimal quantitative str...
关键词：density FUNCTIONAL theory MOLECULAR DESCRIPTORS multiple linear regression QUANTUM chemical DESCRIPTORS QUANTITATIVE STRUCTURE-ACTIVITY relationship 
Structure-activity Relationship Model for Predicting the Hallucinogenic Activity of Phenylalkylamines被引量：1
《Chinese Journal of Structural Chemistry》2010年第8期1201-1208,共8页范英芳 成素丽 张佳瑛 
supported by the Natural Science Foundation of Shanxi Province (2007011025)
A Quantitative Structure-activity Relationship（QSAR） model was developed to predict the hallucinogenic activity of phenylalkylamines by Artificial Neural Network（ANN） method.Each compound was represented by the ca...
关键词：phenylalkylamines QSAR ANN quantum chemical describers HALLUCINOGENS 
Quantum Chemical Study on Structure-activity Relationship of Several Kinds of Drugs
《Chinese Journal of Structural Chemistry》2005年第5期513-520,490,共9页李小红 程新路 张瑞州 杨向东 
The project was supported by the National Natural Science Foundation of China (No.10274055) and Natural Science Foundation of Henan Province (2004601107)
The structure-activity relationship of several drugs with similar structure has been investigated by using ab initio method. The relation between the dipole moments and biological activities of these drugs was judged ...
关键词：quantitative structure-activity relationship (QSAR) dipole moment ab initio calculation biological activity 
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