☰

Chunying Rong - Publications

Affiliations: 
College of Chemistry and Chemical Engineering Hunan Normal University, China 
Tree Info Similar researchers PubMed Report error

56 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Zhang W, He X, Li M, Zhang J, Zhao D, Liu S, Rong C. Simultaneous identification of strong and weak interactions with Pauli energy, Pauli potential, Pauli force, and Pauli charge. The Journal of Chemical Physics. 159. PMID 37942871 DOI: 10.1063/5.0173666  0.574
2023 Li M, Wan X, Rong C, Zhao D, Liu S. Directionality and additivity effects of molecular acidity and aromaticity for substituted benzoic acids under external electric fields. Physical Chemistry Chemical Physics : Pccp. 25: 27805-27816. PMID 37814823 DOI: 10.1039/d3cp02982d  0.47
2023 He X, Lu T, Rong C, Liu S, Ayers PW, Liu W. Topological analysis of information-theoretic quantities in density functional theory. The Journal of Chemical Physics. 159. PMID 37548307 DOI: 10.1063/5.0159941  0.642
2023 Wang B, Rong C, Lei M, Liu S, De Proft F. Mechanistic Study and Conceptual Chemical Reactivity Analysis of Hydroboration of Carbon Dioxide Catalyzed by a Manganese(I)-PNP-Pincer Complex. Inorganic Chemistry. 62: 7366-7375. PMID 37129648 DOI: 10.1021/acs.inorgchem.3c00553  0.511
2023 Li M, Wan X, He X, Rong C, Liu S. Impacts of external fields on aromaticity and acidity of benzoic acid: a density functional theory, conceptual density functional theory and information-theoretic approach study. Physical Chemistry Chemical Physics : Pccp. PMID 36602177 DOI: 10.1039/d2cp04557e  0.585
2022 Rong C, Zhao D, He X, Liu S. Development and Applications of the Density-Based Theory of Chemical Reactivity. The Journal of Physical Chemistry Letters. 13: 11191-11200. PMID 36445239 DOI: 10.1021/acs.jpclett.2c03165  0.633
2022 He X, Guo C, Li M, Zhong S, Wan X, Rong C, Chattaraj PK, Zhao D. Revisiting the trapping of noble gases (He-Kr) by the triatomic H and Li species: a density functional reactivity theory study. Journal of Molecular Modeling. 28: 122. PMID 35437635 DOI: 10.1007/s00894-022-05099-7  0.38
2022 Zhong S, He X, Liu S, Wang B, Lu T, Rong C, Liu S. Toward Density-Based and Simultaneous Description of Chemical Bonding and Noncovalent Interactions with Pauli Energy. The Journal of Physical Chemistry. A. PMID 35389639 DOI: 10.1021/acs.jpca.2c00224  0.522
2021 Zhao D, He X, Li M, Wang B, Guo C, Rong C, Chattaraj PK, Liu S. Density functional theory studies of boron clusters with exotic properties in bonding, aromaticity and reactivity. Physical Chemistry Chemical Physics : Pccp. 23: 24118-24124. PMID 34730137 DOI: 10.1039/d1cp02516c  0.542
2021 Guo C, He X, Rong C, Lu T, Liu S, Chattaraj PK. Local Temperature as a Chemical Reactivity Descriptor. The Journal of Physical Chemistry Letters. 5623-5630. PMID 34110155 DOI: 10.1021/acs.jpclett.1c01207  0.554
2021 Liu S, Rong C. Quantifying Frustrations for Molecular Complexes with Noncovalent Interactions. The Journal of Physical Chemistry. A. 125: 4910-4917. PMID 34056899 DOI: 10.1021/acs.jpca.1c02690  0.508
2021 Wang B, Zhao D, Lu T, Liu S, Rong C. Quantifications and Applications of Relative Fisher Information in Density Functional Theory. The Journal of Physical Chemistry. A. PMID 33891419 DOI: 10.1021/acs.jpca.1c02099  0.627
2021 Li M, He X, Chen J, Wang B, Liu S, Rong C. Density Functional Theory and Information-Theoretic Approach Study on the Origin of Homochirality in Helical Structures. The Journal of Physical Chemistry. A. PMID 33527833 DOI: 10.1021/acs.jpca.0c10310  0.627
2020 Li M, He X, Wang B, Zhao D, Rong C, Chattaraj PK, Liu S. Changes in Structure and Reactivity of Ng Encapsulated in Fullerenes: A Density Functional Theory Study. Frontiers in Chemistry. 8: 566. PMID 32719776 DOI: 10.3389/Fchem.2020.00566  0.608
2020 Yu D, Rong C, Lu T, Geerlings P, De Proft F, Alonso M, Liu S. Switching between Hückel and Möbius aromaticity: a density functional theory and information-theoretic approach study. Physical Chemistry Chemical Physics : Pccp. PMID 32057037 DOI: 10.1039/C9Cp06120G  0.631
2020 Chen J, Liu S, Li M, Rong C, Liu S. A density functional theory and information-theoretic approach study of chiral molecules in external electric fields Chemical Physics Letters. 757: 137858. DOI: 10.1016/J.Cplett.2020.137858  0.611
2019 Yu D, Stuyver T, Rong C, Alonso M, Lu T, De Proft F, Geerlings P, Liu S. Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theory. Physical Chemistry Chemical Physics : Pccp. PMID 31389933 DOI: 10.1039/C9Cp01623F  0.665
2019 Wu J, Yu D, Liu S, Rong C, Zhong AG, Chattaraj PK, Liu S. 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. The Journal of Physical Chemistry. A. PMID 31305075 DOI: 10.1021/Acs.Jpca.9B05054  0.597
2019 Liu S, Zhao D, Rong C, Lu T, Liu S. Using Pauli energy to appraise the quality of approximate semilocal non-interacting kinetic energy density functionals. The Journal of Chemical Physics. 150: 204106. PMID 31153167 DOI: 10.1063/1.5095072  0.615
2019 Rong C, Zhao D, Zhou T, Liu S, Yu D, Liu S. Homogeneous Molecular Systems are Positively Cooperative but Charged Molecular Systems are Negatively Cooperative. The Journal of Physical Chemistry Letters. PMID 30916572 DOI: 10.1021/Acs.Jpclett.9B00639  0.567
2019 Wang B, Yu D, Zhao D, Rong C, Liu S. Nature and origin of γ-gauche effect in sulfoxides: A density functional theory and information-theoretic approach study Chemical Physics Letters. 730: 451-459. DOI: 10.1016/J.Cplett.2019.06.039  0.637
2019 Zhou T, Liu S, Yu D, Zhao D, Rong C, Liu S. On the negative cooperativity of argon clusters containing one lithium cation or fluorine anion Chemical Physics Letters. 716: 192-198. DOI: 10.1016/J.Cplett.2018.12.019  0.606
2019 Wang B, Rong C, Chattaraj PK, Liu S. A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge Theoretical Chemistry Accounts. 138. DOI: 10.1007/S00214-019-2515-1  0.604
2019 Rong C, Wang B, Zhao D, Liu S. Information‐theoretic approach in density functional theory and its recent applications to chemical problems Wires Computational Molecular Science. 10. DOI: 10.1002/Wcms.1461  0.593
2018 Yu D, Rong C, Lu T, De Proft F, Liu S. Baird's Rule in Substituted Fulvene Derivatives: An Information-Theoretic Study on Triplet-State Aromaticity and Antiaromaticity. Acs Omega. 3: 18370-18379. PMID 31458411 DOI: 10.1021/acsomega.8b02881  0.517
2018 Zhao D, Liu S, Rong C, Zhong A, Liu S. Toward Understanding the Isomeric Stability of Fullerenes with Density Functional Theory and the Information-Theoretic Approach. Acs Omega. 3: 17986-17990. PMID 31458389 DOI: 10.1021/acsomega.8b02702  0.594
2018 Huang Y, Liu L, Rong C, Lu T, Ayers PW, Liu S. SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders. Journal of Molecular Modeling. 24: 213. PMID 30032451 DOI: 10.1007/S00894-018-3721-9  0.562
2018 Rong C, Zhao D, Yu D, Liu S. Quantification and origin of cooperativity: insights from density functional reactivity theory. Physical Chemistry Chemical Physics : Pccp. PMID 29927447 DOI: 10.1039/C8Cp03092H  0.615
2018 Liu S, Rong C, Lu T, Hu H. Identifying Strong Covalent Interactions with Pauli Energy. The Journal of Physical Chemistry. A. PMID 29489374 DOI: 10.1021/Acs.Jpca.8B00521  0.612
2018 Liu S, Liu L, Yu D, Rong C, Lu T. Steric charge. Physical Chemistry Chemical Physics : Pccp. PMID 29299564 DOI: 10.1039/c7cp07678a  0.539
2017 Yu D, Du R, Xiao JC, Xu S, Rong C, Liu S. Theoretical Study of pKa Values for Trivalent Rare-Earth Metal Cations in Aqueous Solution. The Journal of Physical Chemistry. A. PMID 29260874 DOI: 10.1021/Acs.Jpca.7B12074  0.469
2017 Cao X, Rong C, Zhong A, Lu T, Liu S. Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory. Journal of Computational Chemistry. PMID 29076175 DOI: 10.1002/Jcc.25090  0.621
2017 Yu D, Rong C, Lu T, Chattaraj PK, De Proft F, Liu S. Aromaticity and antiaromaticity of substituted fulvene derivatives: perspectives from the information-theoretic approach in density functional reactivity theory. Physical Chemistry Chemical Physics : Pccp. PMID 28692080 DOI: 10.1039/C7Cp03544F  0.639
2017 Huang Y, Rong C, Zhang R, Liu S. Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory. Journal of Molecular Modeling. 23: 3. PMID 27933419 DOI: 10.1007/S00894-016-3175-X  0.672
2017 Deng Y, Yu D, Cao X, Liu L, Rong C, Lu T, Liu S. Structure, aromaticity and reactivity of corannulene and its analogues: a conceptual density functional theory and density functional reactivity theory study Molecular Physics. 116: 956-968. DOI: 10.1080/00268976.2017.1403657  0.641
2017 Cao X, Liu S, Rong C, Lu T, Liu S. Is there a generalized anomeric effect? Analyses from energy components and information-theoretic quantities from density functional reactivity theory Chemical Physics Letters. 687: 131-137. DOI: 10.1016/J.Cplett.2017.09.017  0.592
2017 Zhou X, Yu D, Rong C, Lu T, Liu S. Anomeric effect revisited: Perspective from information-theoretic approach in density functional reactivity theory Chemical Physics Letters. 684: 97-102. DOI: 10.1016/J.Cplett.2017.06.048  0.641
2016 Liu S, Rong C, Lu T. Electronic forces as descriptors of nucleophilic and electrophilic regioselectivity and stereoselectivity. Physical Chemistry Chemical Physics : Pccp. PMID 27982154 DOI: 10.1039/C6Cp06376D  0.555
2016 Zhou XY, Rong C, Lu T, Zhou PP, Liu S. Information Functional Theory: Electronic Properties as Functionals of Information for Atoms and Molecules. The Journal of Physical Chemistry. A. PMID 27115776 DOI: 10.1021/Acs.Jpca.6B01197  0.646
2015 Wu Z, Rong C, Lu T, Ayers PW, Liu S. Density functional reactivity theory study of SN2 reactions from the information-theoretic perspective. Physical Chemistry Chemical Physics : Pccp. PMID 26412416 DOI: 10.1039/C5Cp04442A  0.565
2015 Wu W, Wu Z, Rong C, Lu T, Huang Y, Liu S. Computational Study of Chemical Reactivity using Information-Theoretic Quantities from Density Functional Reactivity Theory for Electrophilic Aromatic Substitution Reactions. The Journal of Physical Chemistry. A. PMID 26125512 DOI: 10.1021/Acs.Jpca.5B04309  0.629
2015 Rong C, Lu T, Ayers PW, Chattaraj PK, Liu S. Correction: Scaling properties of information-theoretic quantities in density functional reactivity theory. Physical Chemistry Chemical Physics : Pccp. 17: 11110-1. PMID 25826700 DOI: 10.1039/C5Cp90049B  0.558
2015 Rong C, Lu T, Ayers PW, Chattaraj PK, Liu S. Scaling properties of information-theoretic quantities in density functional reactivity theory. Physical Chemistry Chemical Physics : Pccp. 17: 4977-88. PMID 25592375 DOI: 10.1039/C4Cp05609D  0.615
2015 Liu S, < s湖,, Rong C, Wu Z, Lu T, < s北,. Rényi Entropy, Tsallis Entropy and Onicescu Information Energy in Density Functional Reactivity Theory Acta Physico-Chimica Sinica. 31: 2057-2063. DOI: 10.3866/Pku.Whxb201509183  0.681
2014 Rong C, Lu T, Liu S. Dissecting molecular descriptors into atomic contributions in density functional reactivity theory Journal of Chemical Physics. 140. PMID 24437867 DOI: 10.1063/1.4860969  0.644
2014 Qiu Z, Rong C, Zhou W, Zhang J, Li C, Yu L, Liu S, Lian S. A Strategy for Synthesizing CaZnOS:Eu2+ Phosphor and Comparison of Optical Properties with CaS:Eu2+ Journal of Alloys and Compounds. 583: 335-339. DOI: 10.1016/J.Jallcom.2013.08.162  0.471
2013 ZHAO D, RONG C, YIN D, LIU S. MOLECULAR ACIDITY OF BUILDING BLOCKS OF BIOLOGICAL SYSTEMS: A DENSITY FUNCTIONAL REACTIVITY THEORY STUDY Journal of Theoretical and Computational Chemistry. 12: 1350034. DOI: 10.1142/S021963361350034X  0.623
2011 Jenkins S, Rong C, Kirk SR, Yin D, Liu S. Spanning set of silica cluster isomer topologies from QTAIM Journal of Physical Chemistry A. 115: 12503-12511. PMID 21557588 DOI: 10.1021/Jp202294N  0.573
2010 Lian S, Qi Y, Rong C, Yu L, Zhu A, Yin D, Liu S. Effectively Leveraging Solar Energy through Persistent Dual Red Phosphorescence: Preparation, Characterization, and Density Functional Theory Study of Ca2Zn4Ti16O38:Pr3+ The Journal of Physical Chemistry C. 114: 7196-7204. DOI: 10.1021/Jp911885C  0.522
2009 Lian S, Rong C, Yin D, Liu S. Enhancing Solar Energy Conversion Efficiency: A Tunable Dual-Excitation Dual-Emission Phosphors and Time-Dependent Density Functional Theory Study The Journal of Physical Chemistry C. 113: 6298-6302. DOI: 10.1021/Jp810877N  0.555
2008 Xia Y, Yin D, Rong C, Xu Q, Yin D, Liu S. Impact of Lewis acids on Diels-Alder reaction reactivity: a conceptual density functional theory study. The Journal of Physical Chemistry. A. 112: 9970-7. PMID 18785697 DOI: 10.1021/Jp805410C  0.633
2008 Huang Y, Zhong A, Rong C, Xiao X, Liu S. Structure, spectroscopy, and reactivity properties of porphyrin pincers: a conceptual density functional theory and time-dependent density functional theory study. The Journal of Physical Chemistry. A. 112: 305-11. PMID 18092767 DOI: 10.1021/Jp077178T  0.655
2007 Zhong A, Rong C, Liu S. Structural and dynamic properties of (SiO2)6 silica nanostructures: A quantum molecular dynamics study Journal of Physical Chemistry A. 111: 3132-3136. PMID 17391013 DOI: 10.1021/Jp0702200  0.548
2007 Rong C, Lian S, Yin D, Zhong A, Zhang R, Liu S. Effective simulation of biological systems: Choice of density functional and basis set for heme-containing complexes Chemical Physics Letters. 434: 149-154. DOI: 10.1016/J.Cplett.2006.11.092  0.596
2006 Rong C, Lian S, Yin D, Shen B, Zhong A, Bartolotti L, Liu S. Towards understanding performance differences between approximate density functionals for spin states of iron complexes. The Journal of Chemical Physics. 125: 174102. PMID 17100424 DOI: 10.1063/1.2378830  0.591
2006 Rong C, Lian S, Yin D, Shen B, Zhong A, Bartolotti L, Liu S. Towards understanding performance differences between approximate density functionals for spin states of iron complexes Journal of Chemical Physics. 125. DOI: 10.1063/1.2378830  0.547
Show low-probability matches.