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 |
|
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