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Gaussian在弱相互作用研究中的应用

关键词:Gaussian 弱相互作用研究    发布时间:2018-03-01 22:46:04    点击数:152

范例一:

[BMIM][AlCl4] 离子液体萃取脱硫机理的密度泛函理论(DFT)研究

A DFT Study of the Extractive Desulfurization Mechanism by [BMIM]+[AlCl4]− Ionic Liquid
Hongping Li, Yonghui Chang,* Wenshuai Zhu, Wei Jiang, Ming Zhang, Jiexiang Xia, Sheng Yin and Huaming Li*

J. Phys. Chem. B 2015, 119, 5995-6009
DOI: 10.1021/acs.jpcb.5b00516



范例二:

由氯化胆碱及甘油构成的低共熔溶剂与SO2之间电荷转移作用的理论证据

Theoretical evidence of charge transfer interaction between SO2 and deep eutectic solvents formed by choline chloride and glycerol
Hongping Li, Yonghui Chang,* Wenshuai Zhu, Changwei Wang, Chao Wang, Sheng Yin, Ming Zhang and Huaming Li*

Phys.Chem.Chem.Phys., 2015, 17, 28729 
DOI: 10.1039/c5cp04172d
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