2025
[74]
2024
[73]Why Are Information-Theoretic Descriptors Powerful Predictors of Atomic and Moleculart Polarizabilities, Yilin Zhao, Dongbo Zhao, Shubin Liu, Chunying Rong, and Paul W. Ayers, J. Mol. Modeling 30, 361 (2024).
[72]Information-theoretic quantities as effective descriptors of electrophilicity and nucleophilicity in density functional theory, Jia Fu, Meng Li, Chunying Rong, Dongbo Zhao, and Shubin Liu, J. Mol. Modeling 30, 341 (2024).
[71]Density-Based Quantification of Steric Effect: Validation by Taft Steric Parameters from Acid-Catalyzed Hydrolysis of Esters, Jingwen Zhang, Xin He, Bin Wang, Chunying Rong, Dongbo Zhao, and Shubin Liu, Phys. Chem. Chem. Phys. 26, 23447 – 23456 (2024).
[70]Energetic Information from Information-Theoretic Approach in Density Functional Theory as Quantitative Measures of Physicochemical Properties, Xin He, Tian Lu, Chunying Rong, Wenjian Liu, Paul W. Ayers, and Shubin Liu, J. Chem. Theory Comput. 20(14), 6049 – 6061 (2024).
[69]Some Recent Advances in Density-Based Reactivity Theory, Xin He, Meng Li, Chunying Rong, Dongbo Zhao, Wenjian Liu, Paul W. Ayers, and Shubin Liu, J. Phys. Chem. A 128(7), 1183 – 1196 (2024).
[68]Density-based Reactivity Theory Applied to Excited States, Xiaoyan An, Wenbiao Zhang, Xin He, Meng Li, Chunying Rong, and Shubin Liu, AAPPS Bulletin 34, 8 (2024).
2023
[67]Simultaneous identification of strong and weak interactions with Pauli energy, Pauli potential, Pauli force, and Pauli charge, Wenbiao Zhang, Xin He, Meng Li, Jingwen Zhang, Donggo Zhao, Shubin Liu, and Chunying Rong, J. Chem. Phys. 159, 184104 (2023).
[66]Directionality and additivity effects of molecular acidity and aromaticity for substituted benzoic acids under external electric fields, Meng Li, Xinjie Wan, Chunying Rong, Dongbo Zhao, Shubin Liu, Phys. Chem. Chem. Phys. 25, 27805-27816 (2023).
[65]Finite difference representation of information-theoretic approach in density functional theory, Chunna Guo, Meng Li, Chunying Rong, and Shubin Liu, Theor. Chem. Acc. 142, 83 (2023).
[64]Topological analysis of information-theoretic quantities in density functional throy, Xin He, Tian Lu, Chunying Rong, Shubin Liu, PaulW. Ayers, and Wenjian Liu, J. Chem. Phys. 159, 054112 (2023).
[63]Mechanistic Study and Conceptual Chemical Reactivity Analysis of Hydroboration of Carbon Dioxide Catalyzed by a Manganese (I)–PNP–Pincer Complex, Bin Wang, Chunying Rong, Ming Lei, Shubin Liu, and Frank De Proft, Inorg. Chem. 62 (19), 7366 – 7375 (2023).
[62]Impacts of External Fields on Aromaticity and Acidity for Benzoic Acid: A Density Functional Theory, Conceptual Density Functional Theory and Information-Theoretic Approach Study, Meng Li, Xinjie Wan, Xin He, Chunying Rong, and Shubin Liu, Phys. Chem. Chem. Phys. 25, 2595 – 2605 (2023).
[61]Understanding Ramachandran plot for dipeptide: A density functional theory and information-theoretic approach study, Xiaoyan An, Wenbiao Zhang, Chunying Rong, and Shubin Liu, J. Chin. Chem. Soc. 70 (3), 243-252 (2023).
2022
[60]Development and Applications of the Density-Based Theory of Chemical Reactivity, Chunying Rong, Dongbo Zhao, Xin He, and Shubin Liu, J. Phys. Chem. Lett. 48, 11191–11200 (2022). Report.
[59]Ranking the energy minima of the 20 natural amino acids using conceptual tools, Chunying Rong, Faraz Heidar-Zadeh, Ramon A. Miranda-Quintana, Shubin Liu, and Paul W. Ayers, Theor. Chem. Acc. 141, 71 (2022).
[58]On the origin and nature of internal methyl rotation barriers: an information-theoretic approach study, Kedi Wang, Xin He, Chunying Rong, Aiguo Zhong, and Dongbo Zhao, Theor. Chem. Acc. 141, 68 (2022).
[57]Cooperativity and reactivity properties of medium-sized boron clusters: a combined density functional theory and information-theoretic approach study, Wenbiao Zhang, Yilin Zhao, Xiaoyan An, Jia Fu, Jingwen Zhang, Dongbo Zhao, Shubin Liu and Chunying Rong, Mol. Phys. (2023).
[56]Toward Density-Based and Simultaneous Description of Chemical Bonding and Noncovalent Interactions with Pauli Energy, Shujing Zhong, Xin He, Siyuan Liu, Bin Wang, Tian Lu, Chunying Rong, and Shubin Liu,J. Phys. Chem. A 126, 2437–2444 (2022).
[55]The synergetic and multifaceted nature of carbon–carbon rotation reveals the origin of conformational barrier heights with bulky alkane groups, Xinjie Wan, Xin He, Meng Li, Bin Wang, Chunying Rong, Shubin Liu, J. Phys. Org. Chem. e4352 (2022).
2021
[54]Density Functional Theory Studies of Boron Clusters with Exotic Properties in Bonding, Aromaticity and Reactivity, Zhao Dongbo, Xin He, Meng Li, Bin Wang, Chunna Guo, Chunying Rong, Pratim Chattaraj and Shubin Liu, Phys. Chem. Chem. Phys. 23, 24118 – 24124 (2021).
[53]Conformational changes for porphyrinoid derivatives: an information-theoretic approach study, Xin He, Ming Li, Donghai Yu, Bin Wang, Dongbo Zhao, Chunying Rong, and Shubin Liu, Theor. Chem. Acc. 140, 123 (2021).
[52]A Density Functional Theory Study of Confined Noble Gas Dimers in Fullerene Molecules, Chemical Reactivity in Confined Systems: Theory, Modelling and Applications, Dongbo Zhao, Meng Li, Xin He, Bin Wang, Chunying Rong, Pratim K Chattaraj, Shubin Liu, (edited by Pratim Kumar Chattaraj, Debdutta Chakraborty, John Wiley & Sons, 2021), Pages 225 – 239.
[51]Local Temperature as a Chemical Reactivity Descriptor, Chunna Guo, Xin He, Chunying Rong, Tian Lu, Shubin Liu and Pratim K. Chattaraj, J. Phys. Chem. Lett. 12, 5623–5630 (2021). Cover.
[50]Quantifying Frustrations for Molecular Complexes with Noncovalent Interactions, Shubin Liu and Chunying Rong,J. Phys. Chem. A, 125, 4910 – 4917 (2021).
[49]Quantifications and Applications of Relative Fisher Information in Density Functional Theory, Bin Wang, Dongbo Zhao, Tian Lu, Shubin Liu, Chunying Rong, J. Phys. Chem. A 125, 3802–3811 (2021).
[48]Density Functional Theory and Information-Theoretic Approach Study on the Origin of Homochirality in Helical Structures, Meng Li, Xin He, Jie Chen, Bin Wang, Shubin Liu, and Chunying Rong, J. Phys. Chem. A. 125, 1269–1278 (2021).
2020
[47]Towards Understanding Metal Aromaticity in Different Spin States: A Density Functional Theory and Information-Theoretic Approach Analysis, Xin He, Donghai Yu, Jingyi Wu, Bin Wang, Chunying Rong, Pratim K. Chattaraj, and Shubin Liu, Chem. Phys. Lett. 761, 138065 (2020).
[46]A density functional theory and information-theoretic approach study of chiral molecules in external electric fields, Jie Chen, Siyuan Liu, Meng Li, Chunying Rong, and Shubin Liu, Chem. Phys. Lett. 757, 137858 (2020).
[45]Changes in Structure and Reactivity of Ng2 Encapsulated in Fullerenes: A Density Functional Theory Study, Meng Li, Xin He, Bin Wang, Dongbo Zhao, Chunying Rong, Pratim K. Chattaraj and Shubin Liu, Front. Chem. 8, 566 (2020).
[44]Quantification of Molecular Basicity for Amines: a Combined Conceptual Density Functional Theory and Information-Theoretic Approach Study, Xuezhu Xiao, Xiaofang Cao, Dongbo Zhao, Chunying Rong, and Shubin Liu, Acta Physico-Chimica Sinica, 36, 1906034 (2020).
[43]Switching between Hückel and Möbius Aromaticity: A Density Functional Theory and Information-Theoretic Approach Study, Donghai Yu,Chunying Rong,Tian Lu, Paul Geerlings, Frank De Proft, Mercedes Alonso and Shubin Liu, Phys. Chem. Chem. Phys. 22, 4715-4730 (2020).
2019
[42]Information‐theoretic approach in density functional theory and its recent applications to chemical problems, Chunying Rong, Bin Wang, Dongbo Zhao, and Shubin Liu, WIREs Comput. Mol. Sci. 2019: e1461 (2019)
[41]A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge, Bin Wang, Chunying Rong, Pratim K. Chattaraj, and Shubin Liu, Theor. Chem. Acc. 138, 124 (2019).
[40]Global and Local Aromaticity of Acenes from the Information-Theoretic Approach in Density Functional Reactivity Theory, Donghai Yu, Thijs Stuyver, Chunying Rong, Mercedes Alonso, Tian Lu, Frank De Proft, Paul Geerlings and Shubin Liu, Phys. Chem. Chem. Phys. 21, 18195 – 18210 (2019).
[39]Nature and origin of γ-gauche effect in sulfoxides: A density functional theory and information-theoretic approach study, Bin Wang, Donghai Yu, Dongbo Zhao, Chunying Rong, Shubin Liu, Chem. Phys. Lett. 730, 451 – 459 (2019).
[38]Is It Possible to Determine Oxidation States for Atoms in Molecules Using Density-Based Quantities? An Information-Theoretic Approach and Conceptual Density Functional Theory Study, Jingyi Wu, Donghai Yu, Siyuan Liu, Chunying Rong, Ai-Guo Zhong, Pratim Kumar Chattaraj, and Shubin Liu, J. Phys. Chem. A, 123(31), 6751-6760 (2019)
[37]Using Pauli energy to appraise the quality of approximate semilocal non-interacting kinetic energy density functionals, Siyuan Liu, Dongbo Zhao, Chunying Rong, Tian Lu, and Shubin Liu, J. Chem. Phys. 150, 204106 (2019).
[36]Homogeneous Molecular Systems are Positively Cooperative but Charged Molecular Systems are Negatively Cooperative, Chunying Rong, Dongbo Zhao, Tianjing Zhou, Siyuan Liu, Donghai Yu, and Shubin Liu, J. Phys. Chem. Lett., 10, 1716–1721 (2019).
[35]On the negative cooperativity of argon clusters containing one lithium cation or fluorine anion, Tiangjing Zhou, Siyuan Liu, Donghai Yu, Dongbo Zhao, Chunying Rong, and Shubin Liu, Chem. Phys. Lett. 716, 192 – 198 (2019).
2018
[34]Towards Understanding Isomeric Stability of Fullerenes with Density Functional Theory and Information-Theoretic Approach, Dongbo Zhao, Siyuan Liu, Chunying Rong, Aiguo Zhong, and Shubin Liu, ACS Omega, 3(12), 17986–17990 (2018).
[33]Baird's Rule in Substituted Fulvene Derivatives: An Information-Theoretic Study on Excited-State Aromaticity and Antiaromaticity. Donghai Yu, Chunying Rong, Tian Lu, Frank De Proft, and Shubin Liu,ACS Omega, 3 (12), 18370–18379 (2018).
[32]Quantification and origin of cooperativity: insights from density functional reactivity theory, Chunying Rong, Dongbo Zhao, Donghai Yu, and Shubin Liu, Phys. Chem. Chem. Phys. 20, 17990-17998 (2018).
[31]Identifying Strong Covalent Interactions with Pauli Energy, Shubin Liu, Chunying Rong, Tian Lu, and Hao Hu, J. Phys. Chem. A 122, 3087 – 3095 (2018) .
[30]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, J. Phys. Chem. A 122, 700 – 707 (2018) .
[29]Structure, aromaticity and reactivity of corannulene and its analogues: a conceptual density functional theory and density functional reactivity theory study, Youer Deng, Donghai Yu, Xiaofang Cao, Lianghong Liu, Chunying Rong, Tian Lu, and Shubin Liu, Mol. Phys. 116, 956 – 968 (2018) .
[28]Aromaticity Study of Benzene-Fused Fulvene Derivatives Using the Information-Theoretic Approach in Density Functional Reactivity Theory, Donghai Yu, Chunying Rong, Tian Lu, Frank De Proft, and Shubin Liu, Acta Phys. -Chim. Sin. 34, 639 – 649 (2018) .
[27]SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders,Ying Huang, Lianghong Liu,Chunying Rong,Tian Lu, Paul W. Ayers, and Shubin Liu, J. Mol. Modeling 24, 213 (2018).
Before
[26]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, J. Comp. Chem. 39, 117 – 129 (2017) .
[25]Is there a generalized anomeric effect? Analyses from energy components and information-theoretic quantities from density functional reactivity theory, Xiaofang Cao, Shaoqian Liu, Chunying Rong, Tian Lu, Shubin Liu, Chem. Phys. Lett. 687, 131 – 137 (2017) .
[24]Anomeric Effect Revisited: Perspective from Information-Theoretic Approach in Density Functional Reactivity Theory, Xiayu Zhou, Donghai Yu, Chunying Rong, Tian Lu, Shubin Liu, Chem. Phys. Lett. 684, 97 – 102 (2017) .
[23]Aromaticity and antiaromaticity of substituted fulvene derivatives: Perspective from information- theoretic approach in density functional reactivity theory, Donghai Yu, Chunying Rong, Tian Lu, Pratim K. Chattaraj, Frank De Proft, and Shubin Liu, Phys. Chem. Chem. Phys. 19, 18635 – 18645 (2017) .
[22]Electronic forces as descriptors of nucleophilic and electrophilic regioselectivity and stereoselectivity, Shubin Liu, Chunying Rong and Tian Lu, Phys. Chem. Chem. Phys. 19, 1496 – 1503 (2017) .
[21]Information Functional Theory: Electronic Properties as Functionals of Information for Atoms and Molecules, Xia-Yu Zhou, Chunying Rong, Tian Lu, Pan-Pan Zhou, and Shubin Liu, J. Phys. Chem. A. 120, 3634 – 3642 (2016) .
[20]Density Functional Reactivity Theory Study of SN2 Reactions from the Information-Theoretic Perspective, Zemin Wu, Chunying Rong, Tian Lu, Paul Ayers and Shubin Liu, Phys. Chem. Chem. Phys. 17, 27052 – 27061 (2015) .
[19]Rényi Entropy, Tsallis Entropy, and Onicescu Information Energy in Density Functional Reactivity Theory, Shubin Liu, Chunying Rong, Zemin Wu, and Tian Lu, Acta Phys. Chim. Sin. 31, 2057 – 2063 (2015) .
[18]Computational Study of Chemical Reactivity using Information-Theoretic Quantities from Density Functional Reactivity Theory for Electrophilic Aromatic Substitution Reactions, Wenjie Wu, Zemin Wu, Chunying Rong, Tian Lu, Ying Huang, and Shubin Liu, J. Phys. Chem. A 119, 8216- 8224 (2015) .
[17]Scaling Properties of Information-Theoretic Quantities in Density Functional Reactivity Theory, Chunying Rong, Tian Lu, Paul Ayers, Pratim Chattaraj and Shubin Liu, Phys. Chem. Chem. Phys. 17, 4977 – 4988 (2015) .
[16]Hirshfeld Charge as Quantitative Measure of Electrophilicity and Nucleophilicity: Nitrogen Containing Systems, Xiayu Zhou, Chunying Rong, Tian Lu, and Shubin Liu, Acta Phys Chim Sin 30, 2055-2062 (2014) .
[15]Impacts of solvent effect on descriptors of density functional reactivity theory: The case of coumarin, Chunying Rong, Shixun Lian, and Shubin Liu, J. Nat. Sci. Hunan Normal Univ. 37(5), 31,36 (2014) .
[14]On the relationship among Ghosh-Berkowitz-Parr entropy, Shannon entropy and Fisher information, Chunying Rong, Tian Lu, Pratim K Chattarajc, Shubin Liu Indian J. Chem. A 53, 970 – 977 (2014) .
[13]Information Conservation Principle Determines Electrophilicity, Nucleophilicity, and Regioselectivity, Shubin Liu, Chunying Rong, and Tian Lu, J. Phys. Chem. A 118, 3698 – 3704 (2014) .
[12]Dissecting molecular descriptors into atomic contributions in density functional reactivity theory, Chunying Rong, Tian Lu and Shubin Liu, J. Chem. Phys. 140, 024109 (2014) .
[11]A Strategy for Synthesizing CaZnOS:Eu2+ Phosphor and Comparison of Optical Properties with CaS:Eu2+, Zhongxian Qiu, Chunying Rong, Wenli Zhou, Jilin Zhang, Chengzhi Li, Liping Yu, Shubin Liu, Shixuan Lian, J. Alloys Comp. 583, 335-339 (2014)
[10]Towards Understanding the Origin and Nature of the Conformational Stability of Water Clusters: a Density Functional Theory and Quantum Molecular Dynamics Study Youjuan Wang, Dongbo Zhao, Chunying Rong, Shubin Liu, Acta Phys. Chim. Sin. 29(10), 2173-2179 (2013) .
[9]Why zinc? A density functional reactivity theory study on metal-binding specificity of zinc-finger proteins, Dongbo Zhao, Chunying Rong, Shixun Lian, and Shubin Liu, J. Natural Sci. Hunan Normal Univ. 36(2), 44-48 (2013) .
[8]Spanning Set of Silica Cluster Isomer Topologies from QTAIM Samantha Jenkins, Chunying Rong, Steven R. Kirk, Dulin Yin, and Shubin Liu J. Phys. Chem. A 115, 12503-12511 (2011).
[7]Effectively Leveraging Solar Energy through Persistent Dual Red Phosphorescence: Preparation, Characterization, and Density Functional Theory Study of Ca2Zn4Ti16O38:Pr3+, Shixun Lian, Yuan Qi, Chunying Rong, Liping Yu, Ailing Zhu, Dulin Yin, and Shubin Liu, J. Phys. Chem. C 114, 7196-7204(2010).
[6]Enhancing Solar Energy Conversion Efficiency: A Tunable Dual-Excitation Dual-Emission Phosphors and Time-Dependent Density Functional Theory Study, Shixun Lian, Chunying Rong, Dulin Yin, and Shubin Liu, J. Phys. Chem. C 113, 6298-6302(2009).
[5]Impact of Lewis Acids on Diels-Alder Reaction Reactivity: A Conc eptual Density Functional Theory Study, Yue Xia, Dulin Yin, Chunying Rong, Qiong Xu, Donghong Yin, and Shubin Liu, J. Phys. Chem. A 112, 9970-9977( 2008).
[4]Structure, Spectroscopy, and Reactivity Properties of Porphyrin Pi ncers: A Conceptual Density Functional Theory and Time-Dependent Density Functional Theory Study, Ying Huang, Aiguo Zhong, Chunying Rong, Xiaoming Xiao, and Shubin Liu, J. Phys. Chem A 112, 305-311(2008)
[3]Structural and Dynamic Properties of (SiO2)6 Silica Nanostructure s: A Quantum Molecular Dynamics Study, Aiguo Zhong, Chunying Rong, and Shubin Liu, J. Phys. Chem. A 111, 3132-3136(2007).
[2]Effective simulation of biological systems: Choice of density func tional and basis set for heme-containing complexes, Chunying Rong, Shixun Lian, Dulin Yin, Aiguo Zhong, Ruiqin Zhang, Shubin Liu, Chem. Phys. Lett. 434, 149-154(2007).
[1]Towards understanding performance differences between approximat e density functionals for spin states of iron complexes, Chunying Rong, Shixun Lian, Dulin Yin, Bin Shen, Aiguo Zhong, Lee Bartolott i, and Shubin Liu, J. Chem. Phys. 125, 174102 (2006).
科研项目
[1]2024-2027年，基于电子密度的化学活性理论的发展及应用，国家自然科学基金面上项目（22373034），主持
[2]2022-2024年，信息论方法与概念密度泛函理论的融合与发展，湖南省自然科学基金面上项目（2022JJ30373），主持
[3]2017-2019年，运用信息理论描述分子酸碱性，湖南省科技厅青年项目（2017JJ3201），主持
[4]2022-2024年，信息论方法研究激发、发射光谱，湖南省教育厅优秀青年项目（22B0063），主持
[5]2022-2025年，基于选择性酸化焙烧的铝电解质废渣综合回收利用技术，国家级重点研发计划项目（2022YFC3900905），参与
本科生创新项目
[1]2021-2022年，李萌、梅鑫焱，运用密度泛函理论和信息论方法研究扩展卟啉的芳香性和反芳香性，湖南省大学生创新创业训练计划项目（S202110542071），指导老师
[2]2022-2023年，万欣洁，运用密度泛函活性理论研究电场下苯甲酸衍生物的芳香性和酸碱性，湖南省大学生创新创业训练计划项目（S202210542187），指导老师
[3]2023-2024年，张竞文，运用密度泛函活性理论研究空间位阻效应，湖南省大学生创新创业训练计划项目（S202310542078），指导老师
[4]2024-2025年，卓练、宋子如、付佳，Lewis酸碱性的密度泛函活性理论研究，湖南省大学生创新创业训练计划项目（S202410542174），指导老师
