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XXX 2017年 月 日 文献汇报 Molecular Acidity: An Accurate Description with Information- Theoretic Approach in Density Functional Reactivity Theory Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tian Lu , and Shubin Liu Molecular Acidity: An Accurate Description with Information- Theoretic Approach in Density Functional Reactivity Theory Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tia Lu , and Shubin Liu 1.Introduction Molecular Acidity: An Accurate Description with Information- Theoretic Approach in Density Functional Reactivity Theory Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tia Lu , and Shubin Liu 2.Theoretical framework Molecular Acidity: An Accurate Description with Information- Theoretic Approach in Density Functional Reactivity Theory Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tia Lu , and Shubin Liu 3.Computational details Molecular Acidity: An Accurate Description with Information- Theoretic Approach in Density Functional Reactivity Theory Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tia Lu , and Shubin Liu 4.Results and discussion Molecular Acidity: An Accurate Description with Information- Theoretic Approach in Density Functional Reactivity Theory Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tia Lu , and Shubin Liu 4.Results and discussion Molecular Acidity: An Accurate Description with Information- Theoretic Approach in Density Functional Reactivity Theory Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tia Lu , and Shubin Liu 5.Conclusion Theoretical Study of pKa Values for Trivalent Rare-Earth Metal Cations in Aqueous Solution Donghai Yu, Ruobing Du, Ji-Chang Xiao, Shengming Xu, Chunying Rong,and Shubin Liu Molecular Acidity: An Accurate Description with Information- Theoretic Approach in Density Functional Reactivity Theory Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tia Lu , and Shubin Liu 1.Introduction Molecular Acidity: An Accurate Description with Information- Theoretic Approach in Density Functional Reactivity Theory Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tia Lu , and Shubin Liu 2.Theoretical framework Molecular Acidity: An Accurate Description with Information- Theoretic Approach in Density Functional Reactivity Theory Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tia Lu , and Shubin Liu 3.Computational details Molecular Acidity: An Accurate Description with Information- Theoretic Approach in Density Functional Reactivity Theory Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tia Lu , and Shubin Liu 4.Results and discussion Molecular Acidity: An Accurate Description with Information- Theoretic Approach in Density Functional Reactivity Theory Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tia Lu , and Shubin Liu 5.Conclusion 近期工作汇报 参考文献 Cao X, Rong C, Zhong A, et al. Molecular acidity: An accurate description with informationtheoretic approach in density functional reactivity theoryJ. Journal of Computational Chemistry, 2017. Donghai Yu, Ruobing Du,