Computer-aided design of molecularly imprinted polymers for recognition of atrazine

Yi Han,Lili Gu,Mengxiao Zhang,Zhijun Li, Wanming Yang,Xiaoning Tang,Gang Xie

Computational and Theoretical Chemistry（2017）

引用 22|浏览9

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摘要

•Density functional theory based computational studies for the Atrazine.•A method for properly select monomers and solvents for MIPs synthesis.•The thermodynamic properties of prepolymerization process were analyzed.

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关键词

Molecularly imprinted polymers,Molecular modeling,Density functional theory,Atrazine

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