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Hunan Univ Sci & Technol, Sch Chem & Chem Engn, Minist Educ China, Key Lab Theoret Chem & Mol Simulat, Xiangtan 411201, Peoples R China Hunan Univ Sci & Technol, Sch Chem & Chem Engn, Minist Educ China, Key Lab Theoret Chem & Mol Simulat, Xiangtan 411201, Peoples R China