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1、XXX2017年 月 日文献汇报Molecular Acidity: An Accurate Molecular Acidity: An Accurate Description with Information-Description with Information-Theoretic Approach in Density Theoretic Approach in Density Functional Reactivity Theory Functional Reactivity Theory Xiaofang Cao, Chunying Rong, Xiaofang Cao, Chu
2、nying Rong, Aiguo Zhong, Tian Lu , Aiguo Zhong, Tian Lu , and Shubin Liuand Shubin LiuMolecular Acidity: An Accurate Description with Information-Theoretic Approach in Density Functional Reactivity Theory Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tia Lu , and Shubin Liu1.IntroductionMolecular Acidit
3、y: An Accurate Description with Information-Theoretic Approach in Density Functional Reactivity Theory Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tia Lu , and Shubin Liu2.Theoretical frameworkMolecular Acidity: An Accurate Description with Information-Theoretic Approach in Density Functional Reactivi
4、ty Theory Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tia Lu , and Shubin Liu3.Computational detailsMolecular Acidity: An Accurate Description with Information-Theoretic Approach in Density Functional Reactivity Theory Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tia Lu , and Shubin Liu4.Results and disc
5、ussionMolecular Acidity: An Accurate Description with Information-Theoretic Approach in Density Functional Reactivity Theory Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tia Lu , and Shubin Liu4.Results and discussionMolecular Acidity: An Accurate Description with Information-Theoretic Approach in Dens
6、ity Functional Reactivity Theory Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tia Lu , and Shubin Liu5.ConclusionTheoretical Study of pKa Values for Theoretical Study of pKa Values for Trivalent Rare-Earth Metal Cations Trivalent Rare-Earth Metal Cations in Aqueous Solutionin Aqueous SolutionDonghai Yu
7、, Ruobing Du, Ji-Chang Donghai Yu, Ruobing Du, Ji-Chang Xiao, Shengming Xu, Chunying Xiao, Shengming Xu, Chunying Rong,and Shubin LiuRong,and Shubin LiuMolecular Acidity: An Accurate Description with Information-Theoretic Approach in Density Functional Reactivity Theory Xiaofang Cao, Chunying Rong,
8、Aiguo Zhong, Tia Lu , and Shubin Liu1.IntroductionMolecular Acidity: An Accurate Description with Information-Theoretic Approach in Density Functional Reactivity Theory Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tia Lu , and Shubin Liu2.Theoretical frameworkMolecular Acidity: An Accurate Description
9、with Information-Theoretic Approach in Density Functional Reactivity Theory Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tia Lu , and Shubin Liu3.Computational detailsMolecular Acidity: An Accurate Description with Information-Theoretic Approach in Density Functional Reactivity Theory Xiaofang Cao, Chu
10、nying Rong, Aiguo Zhong, Tia Lu , and Shubin Liu4.Results and discussionMolecular Acidity: An Accurate Description with Information-Theoretic Approach in Density Functional Reactivity Theory Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tia Lu , and Shubin Liu5.Conclusion近期工作汇报参考文献Cao X, Rong C, Zhong A
11、, et al. Molecular acidity: An accurate description with informationtheoretic approach in density functional reactivity theoryJ. Journal of Computational Chemistry, 2017.Donghai Yu, Ruobing Du,JiChang Xiao,et al. Theoretical Study of pKa Values for Trivalent RareEarth Metal Cations in Aqueous Solution J.Journal of Phusical Chemistry,2017谢谢观赏
