国家自然科学基金(s40976041)

作品数：2被引量：1H指数：1
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相关期刊：《Journal of Ocean University of China》《Chinese Journal of Structural Chemistry》更多>>
相关主题：PHOTODEGRADATIONDENSITY_FUNCTIONAL_THEORYWATERTHEORETICAL_STUDYPHOTO更多>>
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QSAR for Photodegradation Activity of Polycyclic Aromatic Hydrocarbons in Aqueous Systems
《Journal of Ocean University of China》2014年第1期66-72,共7页XU Xiang LI Xianguo 
supported by the National Natural Science Foundation of China(Nos.40976041 and 20775074)
The relationship between chemical structures and photodegradation activity of 12 PAHs is studied using DFT and HF methods, and stepwise multiple linear regression analysis method. The equilibrium geometries and vibrat...
关键词：quantitative STRUCTURE-ACTIVITY relationship (QSAR) POLYCYCLIC AROMATIC hydrocarbons (PAHs) density functionaltheory (DFT) PHOTODEGRADATION 
Theoretical Study on the Photodegradation Mechanism of Pyrethroid Insecticide Fenvalerate in Water被引量：1
《Chinese Journal of Structural Chemistry》2012年第4期505-512,共8页徐香 李先国 孙书文 褚嘉杰 
supported by the National Natural Science Foundation of China (Nos.40976041 and 20775074)
The photodegradation mechanism of fenvalerate in water has been investigated by density functional theory（DFT）.The geometries of reactants,transition states,intermediates and products are optimized at the B3LYP/6-31...
关键词：pyrethroid insecticides PHOTODEGRADATION density functional theory infrared spectra natural bond orbital analysis 
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