Publications

• Jingwen Zhang, Xin He, Bin Wang, Chunying Rong, Dongbo Zhao, and Shubin Liu, Density-Based Quantification of Steric Effect: Validation by Taft Steric Parameters from Acid-Catalyzed Hydrolysis of Esters, Phys. Chem. Chem. Phys. in press (2024).
• Abigail H. Horchar, Jonathan E. Dean, Alexander R. Lake, Jessica E. Carsley, Tiana R. Lillevig, Shubin Liu, and Kimberly S. Petersen, Synthesis of Lactams via a Chiral Phosphoric Acid-Catalyzed Aniline Cyclization. J. Org. Chem. in press (2024).
• Xin He, Tian Lu, Chunying Rong, Wenjian Liu, Paul W. Ayers, and Shubin Liu, Energetic Information from Information-Theoretic Approach in Density Functional Theory as Quantitative Measures of Physicochemical Properties, J. Chem. Theory Comput. 20(14), 6049 – 6061 (2024).
• Bin Wang, Shubin Liu, Ming Lei, Frank De Proft, Steric Effect and Intrinsic Electrophilicity and Nucleophilicity from a Conceptual Density Functional Theory and Information-Theoretic Approach as Quantitative Probes of Chemical Reactions, Chemistry–A European Journal, in press(2024).
• Ashley Zachmann, Justine Drappeau, Shubin Liu, Erik John Alexanian, C (sp3)–H (N‐Phenyltetrazole) thiolation as an Enabling Tool for Molecular Diversification, Angew. Chem. Int. Ed. 136(29), e202404879(2024).
• Jorge Nochebuena, Shubin Liu, and G Andrés Cisneros, Relative cooperativity in neutral and charged molecular clusters using QM/MM calculations, J. Chem. Phys. 160, 134301(2024).
• Dongbo Zhao, Xin He, Yilin Zhao, Tianlv Xu, Shankai Hu, Paul W Ayers, and Shubin Liu, Chiral Jahn-Teller Distortion in Quasi-Planar Boron Clusters, Molecules  29(7), 1624 (2024).
• Justin Neu, Kan Ding, Shubin Liu, Harald Ade, Jie Xu, and Wei You, Optimized Incorporation of Furan into Diketopyrrolopyrrole‐Based Conjugated Polymers for Organic Field‐Effect Transistors, ChemSusChem, e202400171 (2024).
• Dongbo Zhao, Yilin Zhao, Enhua Xu, Wenqi Liu, Paul W. Ayers, Shubin Liu, and Dahua Chen, Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their Aggregates. J. Chem. Theory Comput. 20(6), 2655 – 2665 (2024).
• Xin He, Meng Li, Chunying Rog, Dongbo Zhao, Wenjian Liu, Paul W. Ayers, and Shubin Liu, Some Recent Advances in Density-Based Reactivity Theory. J. Phys. Chem. A 128(7), 1183 – 1196 (2024).
• Bin Wang, Paul Geerlings, Shubin Liu, and Frank De Proft, Extending the Scope of Conceputal Density Functional Theory with Second Order Analytiacl Methodologies. J. Chem. Theory Comp. 20(3),1169–1184 (2024).
• Frank De Proft, Paul W. Ayers, Shubin Liu, Alejandro Toro-Labbe and Utpal Sarkar, Foreword for the Festschrift on the occasion of the 65th birthday of Professor Pratim Kumar Chattaraj, Theor. Chem. Acc. 143, 18 (2024).
• Xiaoyan An, Wenbiao Zhang, Xin He, Meng Li, Chunying Rong, and Shubin Liu, Density-based Reactivity Theory Applied to Excited States. AAPPS Bulletin 34, 8 (2024).
• Shubin Liu, Harvesting Chemical Understanding with Machine Learning and Quantum Computers. ACS Phys. Chem Au 4(2), 135 – 142 (2024).
• Fu-De Ren, Yingzhe Liu, Kewei Ding, Ling-ling Chang, Duanlin Cao and Shubin Liu, Finite temperature string by K-means clustering sampling with order parameter as collective variables for molecular crystal: application to polymorphic transformation between β-CL-20 and ε-CL-20. Phys. Chem. Chem. Phys. 26, 3500-3515  (2024).

——— Year of 2023 ————-

• Wenbiao Zhang, Xin He, Meng Li, Jingwen Zhang, Donggo Zhao, Shubin Liu, and Chunying Rong, Simultaneous identification of strong and weak interactions with Pauli energy, Pauli potential, Pauli force, and Pauli charge, J. Chem. Phys. 159, 184104 (2023).FEATURE.
• Jorge Nochebuena, Jean-Philip Piquemal, Shubin Liu, and G Andrés Cisneros,Cooperativity and Frustration Effects (or Lack Thereof) in Polarizable and Non-Polarizable Force Fields, J. Chem. Theory Comp. 19(21), 7715–7730 (2023).
• Meng Li, Xinjie Wan, Chunying Rong, Dongbo Zhao, Shubin Liu, Directionality and additivity effects of molecular acidity and aromaticity for substituted benzoic acids under external electric fields, Phys. Chem. Chem. Phys. 25, 27805-27816 (2023).
• Nolan Turman, Kendrick Smith, Evan Crawford, Jacob Robins, Kathryn Weber, Shubin Liu, Jeffrey Scott Johnson, Rhodium‐Catalyzed Asymmetric Arylation‐Induced Glycolate Aldol Additions of Silyl Glyoxylates, Angew. Chem. Int. Ed. e202311554 (2023).
• Dongbo Zhao, Yilin Zhao, Xin He, Yunzhi Li, Paul W Ayers, Shubin Liu, Accurate and Efficient Prediction of Post-Hartree–Fock Polarizabilities of Condensed-Phase Systems, J. Chem. Theory Comp. 19(18), 6461–6470 (2023).
• Chunna Guo, Meng Li, Chunying Rong, and Shubin Liu, Finite difference representation of information-theoretic approach in density functional theory. Theor. Chem. Acc. 142, 83 (2023).
• Chenyu Luo, Xin He, Aiguo Zhong, Shubin Liu, and Dongbo Zhao, What dictates alkane isomerization? A combined density functional theoy and information-theoretic approach study. Theor. Chem. Acc. 142, 78 (2023).
• Xin He, Tian Lu, Chunying Rong, Shubin Liu, PaulW. Ayers, and Wenjian Liu, Topological analysis of information-theoretic quantities in density functional throy. J. Chem. Phys. 159, 054112 (2023).
• Vamshi Reddy Sammeta, Brian M Anderson, John D Norris, Chad D Torrice, Carstyn Joiner, Shubin Liu, Haoxi Li, Konstantin I Popov, Sean W Fanning, Donald P McDonnell, and Timothy M. Willson, Structural Determinants of the Binding and Activation of Estrogen Receptor α by Phenolic Thieno[2,3-d]pyrimidines, Helvetica Chimica Acta, e202300097 (2023).
• Hao Hu, Weitao Yang, and Shubin Liu, Efficient Computation of the Electrostatic Component of Solvation Free Energy via a Two-Point Pade Approximation. J. Chem. Theory. Comp. 19, 5142–5150 (2023).
• Paul W Ayers, Pratim K Chattaraj, Shubin Liu, Ruedenberg Klaus, and Yang Weitao, Robert Ghormley Parr: September 22, 1921 – March 27, 2017. Resonance – Journal of Science Education, 28(7), 1011 – 1035 (2023).
• Mitchell T Giordano, Katelyn M Kitzinger, Pedro de Jesús Cruz, Shubin Liu, Jeffrey S Johnson, Catalytic, Asymmetric Michael-Aldol Annulations via a Stereodivergent/Stereoconvergent Path Operating under Curtin–Hammett Control, J. Am. Chem. Soc. 145 (22), 12370 – 12376 (2023).
• Bin Wang, Chunying Rong, Ming Lei, Shubin Liu, and Frank De Proft, Mechanistic Study and Conceptual Chemical Reactivity Analysis of Hydroboration of Carbon Dioxide Catalyzed by a Manganese (I)–PNP–Pincer Complex, Inorg. Chem. 62 (19), 7366 – 7375 (2023).
• Meng Li, Xinjie Wan, Xin He, Chunying Rong, and Shubin Liu, Impacts of External Fields on Aromaticity and Acidity for Benzoic Acid: A Density Functional Theory, Conceptual Density Functional Theory and Information-Theoretic Approach Study. Phys. Chem. Chem. Phys. 25, 2595 – 2605 (2023).
• Xiaoyan An, Wenbiao Zhang, Chunying Rong, and Shubin Liu, Understanding Ramachandran plot for dipeptide: A density functional theory and information-theoretic approach study. J. Chin. Chem. Soc. 70 (3), 243-252 (2023).
• Han Wee Ong, Anna Truong, Frank Kwarcinski, Chandi de Silva, Krisha Avalani, Tammy Havener, Michael Chirgwin, Kareem Galal, Caleb Willis, Andreas Krämer, Shubin Liu, Stefan Knapp, Emily Derbyshire, Reena Zutshi, David Drewry, Discovery of Potent Plasmodium falciparum Protein Kinase 6 (PfPK6) Inhibitors with a Type II Inhibitor Pharmacophore, Eur. J. Med. Chem. 249, 11504 (2023).
• Dongbo Zhao, Xin He, Paul W. Ayers, and Shubin Liu, Excited-State Polarizabilities: A Combined Density Functional Theory and Information-Theoretic Approach Study, Molecules, 28(6), 2576 (2023).
• Dongbo Zhao, Yilin Zhao, Xin He, Paul W. Ayers and Shubin Liu, Efficient and accurate density-based prediction of macromolecular polarizabilities. Phys. Chem. Chem. Phys. 25, 2131-2141 (2023).

——— Year of 2022 ————-

• Chunying Rong, Dongbo Zhao, Xin He, and Shubin Liu, Development and Applications of the Density-Based Theory of Chemical Reactivity. J. Phys. Chem. Lett. 48, 11191–11200 (2022). Report.
• Chunying Rong, Faraz Heidar-Zadeh, Ramon A. Miranda-Quintana, Shubin Liu, and Paul W. Ayers, Ranking the energy minima of the 20 natural amino acids using conceptual tools. Theor. Chem. Acc. 141, 71 (2022).
• Kedi Wang, Xin He, Chunying Rong, Aiguo Zhong, and Dongbo Zhao, On the origin and nature of internal methyl rotation barriers: an information-theoretic approach study. Theor. Chem. Acc. 141, 68 (2022).
• Alexander M. Veatch, Shubin Liu, Erik J. Alexanian, Cobalt-Catalyzed Deaminative Amino- and Alkoxycarbonylation of Aryl Trialkylammonium Salts Promoted by Visible Light. Angew. Chem. Int. Ed. 61 (50), e202210772 (2022).
• Wenbiao Zhang, Yilin Zhao, Xiaoyan An, Jia Fu, Jingwen Zhang, Dongbo Zhao, Shubin Liu and Chunying Rong, Cooperativity and reactivity properties of medium-sized boron clusters: a combined density functional theory and information-theoretic approach study. Mol. Phys. (2023).
  
• Shubin Liu, Quantifying energetic information in density functional theory, J. Chem. Phys. 157, 101103 (2022).
• Han Wee Ong, Anna Truong, Frank Kwarcinski, Chandi de Silva, Krisha Avalani, Tammy Havener, Michael Chirgwin, Kareem Galal, Caleb Willis, Andreas Krämer, Shubin Liu, Stefan Knapp, Emily Derbyshire, Reena Zutshi, David Drewry, Discovery of Potent Plasmodium falciparum Protein Kinase 6 (PfPK6) Inhibitors with a Type II Inhibitor Pharmacophore, J. Med. Chem. (2022).
• Andrew Michael Teale, Trygve Helgaker, Andreas Savin, Carlo Adano, Bálint Aradi, Alexei V Arbuznikov, Paul Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cances, Emily Ann Carter, Pratim K Chattaraj, Henry Chermette, Ilaria Ciofini, T Daniel Crawford, Frank De Proft, John Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter MW Gill, Paola Gori-Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans Jørgen Aagaard Jensen, Erin R Johnson, Robert O Jones, Martin Kaupp, Andreas Koster, Leeor Kronik, Anna I Krylov, Simen Kvaal, Andre Laestadius, Melvyn P Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T Maitra, Frank Neese, John Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N Staroverov, Jianwei Sun, Erik Tellgren, David J Tozer, Samuel Trickey, Carsten A Ullrich, Alberto Vela, Giovanni Vignale, Tomasz Adam Wesolowski, Xin Xu, Weitao Yang, DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science, Phys. Chem. Chem. Phys. 24,28700-28781 (2022).COVER
• Vincent A Pistritto, Shubin Liu, David A Nicewicz, Mechanistic Investigations into Amination of Unactivated Arenes via Cation Radical Accelerated Nucleophilic Aromatic Substitution, J. Am. Chem. Soc. 144, 15118–15131 (2022).
• Dongbo Zhao, Shubin Liu, Dahua Chen, A Density Functional Theory and Information-Theoretic Approach Study of Interaction Energy and Polarizability for Base Pairs and Peptides, Pharmaceuticals 15, 938 (2022).
• Joseph P Mancinelli, Shubin Liu, Sidney M Wilkerson-Hill, Relative rates of alkylation for B-substituted triarylphosphines: an ortho-Boron group enhances reactivity on phosphorus, Organic & Biomolecular Chemistry, 20, 6183-6187 (2022).
• Ramón Alain Miranda-Quintana, Farnaz Heidar-Zadeh, Stijn Fias, Allison EA Chapman, Shubin Liu, Christophe Morell, Tatiana Gómez, Carlos Cárdenas, Paul W Ayers, Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles, Frontiers in Chemistry, 10, 929464 (2022).
• Ramón Alain Miranda-Quintana, Farnaz Heidar-Zadeh, Stijn Fias, Allison EA Chapman, Shubin Liu, Christophe Morell, Tatiana Gómez, Carlos Cárdenas, Paul W Ayers, Molecular interactions from the density functional theory for chemical reactivity: The interaction energy between two-reagents, Frontiers in Chemistry, 10, 906674 (2022).
• Shujing Zhong, Xin He, Siyuan Liu, Bin Wang, Tian Lu, Chunying Rong, and Shubin Liu,Toward Density-Based and Simultaneous Description of Chemical Bonding and Noncovalent Interactions with Pauli Energy, J. Phys. Chem. A 126, 2437–2444 (2022).
• Xinjie Wan, Xin He, Meng Li, Bin Wang, Chunying Rong, Shubin Liu,The synergetic and multifaceted nature of carbon–carbon rotation reveals the origin of conformational barrier heights with bulky alkane groups, J. Phys. Org. Chem. e4352 (2022).

——— Year of 2021 ————-

• Jinhui Ma, Jiajun Luo, Kai Jiang, Guangwen Zhang, Shubin Liu, and Biaolin Yin, Access to Polycyclic Thienoindolines via Formal [2+2+1] Cyclization of Alkynyl Indoles with S₈ and K₂S, Org. Lett. 23(20), 8033 – 8038(2021).
• Pedro De Jesús Cruz, Evan T. Crawford, Shubin Liu, Jeffrey S. Johnson, Stereodivergent Nucleophilic Additions to Racemic β-Oxo Acid Derivatives: Fast Addition Outcompetes Stereoconvergence in the Archetypal Configurationally Unstable Electrophile, J. Am. Chem. Soc. 143(39), 16264 – 16273(2021).
• Shubin Liu, Principle of Chirality Hierarchy in Three-Blade Propeller Systems, J. Phys. Chem. Lett. 12(36), 8720-8725 (2021).
• Zhao Dongbo, Xin He, Meng Li, Bin Wang, Chunna Guo, Chunying Rong, Pratim Chattaraj and Shubin Liu, Density Functional Theory Studies of Boron Clusters with Exotic Properties in Bonding, Aromaticity and Reactivity, Phys. Chem. Chem. Phys. 23, 24118 – 24124 (2021). COVER.
• Xin He, Ming Li, Donghai Yu, Bin Wang, Dongbo Zhao, Chunying Rong, and Shubin Liu, Conformational changes for porphyrinoid derivatives: an information-theoretic approach study, Theor. Chem. Acc. 140, 123 (2021).
• Dongbo Zhao, Meng Li, Xin He, Bin Wang, Chunying Rong, Pratim K Chattaraj, Shubin Liu, A Density Functional Theory Study of Confined Noble Gas Dimers in Fullerene Molecules, Chemical Reactivity in Confined Systems: Theory, Modelling and Applications (edited by Pratim Kumar Chattaraj, Debdutta Chakraborty, John Wiley & Sons, 2021), Pages 225 – 239.
• Ping Guo, Ke Min, Wei Luo, Si Huang, Zihui Yang, Ming Ma, Shubin Liu, Zhengfa Fang, Bo Chen, and Han Zuihof, Ionization of glycans from alkali metal salt-impregnared paper, Talanta 234, 122674 (2021).
• Chunna Guo, Xin He, Chunying Rong, Tian Lu, Shubin Liu and Pratim K. Chattaraj, Local Temperature as a Chemical Reactivity Descriptor, J. Phys. Chem. Lett. 12, 5623–5630 (2021). Cover.
• Shubin Liu and Chunying Rong,Quantifying Frustrations for Molecular Complexes with Noncovalent Interactions, J. Phys. Chem. A, 125, 4910 – 4917 (2021).
• Bin Wang, Dongbo Zhao, Tian Lu, Shubin Liu, Chunying Rong, Quantifications and Applications of Relative Fisher Information in Density Functional Theory, J. Phys. Chem. A 125, 3802–3811 (2021).
• Lin Zhang, Bin Wang,Yaqi Zhao, Min Pu, Shubin Liu and Ming Lei, Using Bases as Initiators to Isomerize Allylic Alcohols: Insights from Density Functional Theory Studies, J. Phys. Chem. A 125, 2316 – 2323 (2021).
• Meng Li, Xin He, Jie Chen, Bin Wang, Shubin Liu, and Chunying Rong, Density Functional Theory and Information-Theoretic Approach Study on the Origin of Homochirality in Helical Structures, J. Phys. Chem. A. 125, 1269–1278 (2021).
  

——— Year of 2020 ————-

• Homochirality Originates from Handedness of Helices, Shubin Liu, J. Phys. Chem. Lett. 11, 8690 – 8696 (2020) Highlight.
  
• 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).
• Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation, Alfredo Picado, Apirat Chaikuad, Carrow I. Wells, Safal Shrestha, William J. Zuercher, Julie E. Pickett, Frank E. Kwarcinski, Parvathi Sinha, Chandi S. de Silva, Reena Zutshi, Shubin Liu, Natarajan Kannan, Stefan Knapp, David H. Drewry, and Timothy M. Wilson, J. Med. Chem. 63, 14626–14646 (2020).
  
• 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).
  
• 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).
• 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).
• Importance of Nucleophilicity of Chain-Transfer Agents for Controlled Cationic Degenerative Chain-Transfer Polymerization, Parker Thomas Boeck, Joji Tanaka, Shubin Liu, and Wei You, Macromolecules, 53, 11, 4303 – 4311 (2020).
  
• 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).  
• Conceptual density functional theory: status, prospects, issues. Paul Geerlings, Eduardo Chamorro, Pratim Kumar Chattaraj, Frank De Proft, José L. Gázquez, Shubin Liu, Christophe Morell, Alejandro Toro-Labbé, Alberto Vela and Paul W. Ayers, Theor. Chem. Acc. 139, 36 (2020).
  
• Synthesis and characterization of porphyrin–pyrene hybrids, Min Liang, Yuanyuan Li, Mingbo Zhou, Yutao Rao, Bangshao Yin, Ling Xu, Tingting Gu, Xu Liang, Weihua Zhu, Donghai Yu, Shubin Liu, Jianxin Song, Journal of Porphyrins and Phthalocyanines, 24, 278 – 285 (2020).
• Shannon Entropy and Fisher information from a Non-Born Oppenheimer Perspective,Eduardo V. Ludena, Fernando Javier Torres, Marcos Becerra, Luis Rincon and Shubin Liu, J. Phys. Chem. A 124, 2, 386-394 (2020).

——— Year of 2019 ————-

• 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) News Report.
• 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).
• On the Stability of “No–Pair Ferromagnetic” Lithium Clusters, Luis Rincon, Fernando Javier Torres, Cesar H Zambrano, Marcos Becerra, Jose Luis Burgos, Rafael Almeida, Shubin Liu, J. Phys. Chem. A 123, 9721 – 9728 (2019).
• Identity for Kullback-Leibler divergence in density functional reactivity theory, Shubin Liu, J. Chem. Phys. 151, 141103 (2019).
• 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).
• 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).
• 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)
• The Crucial Role of End Group Planarity for Fused-Ring Electron Acceptors in Organic Solar Cells, Jeromy Rech, Nicole Bauer, David Dirkes, Joseph Kaplan, Zhengxing Peng, Huotian Zhang, Long Ye, Shubin Liu, Feng Gao, Harald Ade and Wei You, Materials Chemistry Frontiers, 3, 1642-1652 (2019).
• 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).
• 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).
• Enantioselective Phenolic α-Oxidation using H₂O₂ via an Unusual Dearomatization-Rearomatization-Dearomatization Mechanism, Michael F. McLaughlin, Elisabetta Massolo, Shubin Liu, and Jeffrey S. Johnson, J.    Am. Chem. Soc. 141 (6), 2645 – 2651 (2019).
• 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).

——— Year of 2018 & Before ————-

200. 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).

199. Meso-triaryl-substituted smaragdyrins: Facile aromaticity switching, Daguan Xie, Yang Liu, Yutao Rao, Gakhyun Kim, Mingbo Zhou, Donghai Yu, Ling Xu, Bangshao Yin, Shubin Liu, Takayuki Tanaka, Naoki Aratani, Atsuhiro Osuka, Qingyun Liu, Dongho Kim, and Jianxin Song, J. Am. Chem. Soc. 140 (48), 16553–16559 (2018).
198. Fine-tunable self-activated luminescence in apatite-type (Ba,Sr)₅(PO₄)₃Br and the defect process, Jing Zhang, Tingting Zhang, Zhongxian Qiu, Shubin Liu, Jilin Zhang, Wenli Zhou, Liping Yu, and Shixun Lian, Inorg. Chem. 57, 12354 –12363 (2018).
197. 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).
196. On the separation of the information content of the Fermi and Coulomb holes and their influence on the electronic properties of molecular systems, Luis Rincon, F. Javier Torres, Marcos Becerra, Shubin Liu, Alain Fritsch, and Rafael Almeida, Mol. Phys.117(5), 610-625 (2018).

195. Sensitivity of Molecular Packing and Photovoltaic Performance to Subtle Fluctuation of Steric Distortions within D-A Copolymer Backbones,  Jianhong Gao, Wei Wang, Shubin Liu, Chun Zhan, Shengqiang Xiao, Xinhui Lu, and Wei You, ACS Applied Energy Materials, 1, 4332–4340 (2018).

194. 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).

193. Chemical concepts from density functional theory, Shubin Liu and Xiaojuan Jane Zhang Acta Phys.-Chim. Sin. 34, 563 – 566 (2018) .

192. Identifying Strong Covalent Interactions with Pauli Energy, Shubin Liu, Chunying Rong, Tian Lu, and Hao Hu, J. Phys. Chem. A 122, 3087 – 3095 (2018) .

191. 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) .

190. An Alternative Approach to Extend Levy Constrained Search in Fock Space to No Integer Electron Number in Density Functional Theory, Shubin Liu, Acta Phys. -Chim. Sin. 34, 561 – 562 (2018) .

189. Steric charge, Shubin Liu, Lianghong Liu, Donghai Yu, Chunying Rong, and Tian Lu, Phys. Chem. Chem. Phys. 20, 1408 – 1420 (2018) .

188. 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) .

187. Constant Temperature from Phase Space View of Ensembles of Excited States, Shubin Liu, Acta Phys. -Chim. Sin. 34, 455 – 455 (2018).
186. Metal-Organic Layers Stabilize Earth-Abundant Metal-Terpyridine Diradical Complexes for Catalytic C-H Activation, Zekai Lin, Nathan Thacker, Takahiro Sawano, Tasha Drake, Pengfei Ji, Guangxu Lan, Ling-Yun Cao, Shubin Liu, Cheng Wang and Wenbin Lin, Chem. Sci. 9, 142 – 151 (2018) .

185. Quantitative Electrophilicity Measures, GONZáLEZ Marco Martínez, CáRDENAS Carlos, RODRíGUEZ Juan I., LIU Shubin, HEIDAR-ZADEH Farnaz, MIRANDA-QUINTANA Ramón Alain, AYERS Pa, Acta Phys. -Chim. Sin.34, 662 – 674 (2018) .

184. 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) .

183. 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).
182. 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) .

181. Meso-to-meso 2,5-Pyrrolylene Bridged Zig-zag Porphyrin Arrays, J.X. Song, Senmiao Zhang, Jun Oh Kim, Yajie Li, Bin Wen, Mingbo Zhou, Shubin Liu, Naoki Aratani, Ling Xu, and Dongho Kim, Chem. Comm. 55, 11488 – 11491 (2017) .

180. Bonding reactivity descriptors from conceptual density functional theory and its applications to elucidate bonding formation, Pan-pan Zhou, Shubin Liu, Pau W. Ayers, and Eui-qin Zhang, J. Chem. Phys. 147, 134303 (2017) .

179. 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) .

178. Fluorinated Thiophene Units Improve Photovoltaic Device Performance of Donor-Acceptor Copolymers, Qianqian Zhang, Liang Yan, Xuechen Jiao, Zhengxing Peng, Shubin Liu, Jeromy James Rech, Erik Klump, Harald Ade, Franky So, and Wei You, Chemistry of Materials 29, 5990 – 6002 (2017) .

177. 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) .

176. 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) .

175. Linear sigma-Hole Bonding Dimers and Trimers Between Dihalogen Molecules XY (X, Y=Cl, Br) and Carbon Monoxide, Xing Yang, Chao-Xian Yan, Fan Yang, Da-Gang Zhou, Pan-Pan Zhou, and Shubin Liu, ChemistrySelect, 2(9), 2687-2699 (2017) .

174. 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) .

173. Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory, Shubin Liu, J. Mol Model. 23, 3 (2017) .

172. Competition and Cooperativity of -Hole and -Hole Intermolecular Interactions Between Carbon Monoxide and Bromopentafluorobenzene, Panpan Zhou, Xing Yang, Weichun Ye, Liangwei Zhang, Fan Yang, Dagang Zhou and Shubin Liu, New J. Chem. 40, 9139 – 9147 (2016) .

171. Beta-to-beta 2,5-Pyrrolylene Linked Cyclic Porphyrin Oligomers, Yutao Rao, Jun Oh Kim, Woojae Kim, Guangming Zhong, Bangshao Yin, Mingbo Zhou, Hiroshi Shinokubo, Naoki Aratani, Takayuki Tanaka, Shubin Liu, Atsuhiro Osuka, Dongho Kim, and Jianxin Song Chem. Eur. J. 22, 8801 – 8804 (2016) .

170. 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) .

169. pi-Extended Earring Porphyrins with Multiple Cavities and Near-Infrared Absorption, Yutao Rao, Taeyeon Kim, Kyu Hyung Park, Fulei Peng, Lei Liu, Yunmei Liu, Bin Wen, Shubin Liu, Steven Robert Kirk, LichengWu, Bo Chen, Ming Ma,Mingbo Zhou, Bangshao Yin, Yuexing Zhang, Dongho Kim, and Jianxin Song, Angew. Chem. Int. Ed. 128, 6548 – 6552 (2016) .

168. T-shaped phenolbenzene complexation driven by pi-involved noncovalent interactions, Pan-Pan Zhou, Xing Yang, Da-Gang Zhou, and Shubin Liu, Theor. Chem. Acc. 135, 100 (2016) .

167. Information-Theoretic Approach in Density Functional Reactivity Theory, Shubin Liu, Acta Phys. Chim. Sin. 32, 98-118 (2016) .

166. Dehydration of Ions in Voltage-Gated Carbon Nanopores Observed by in situ NMR, Zhi-Xiang Luo, Yun-Zhao Xing, Shubin Liu, Yan-Chun Ling, Alfred Kleinhammes, and Yue Wu, J. Phys. Chem. Lett. 6(24), 5022 – 5026 (2015) .

165. 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) .

164. 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) . COVER
163. Azobenzene-Bridged Porphyrin Nanorings: Syntheses, Structures, and Photophysical Properties Weiming Huang, Seung-Kyu Lee, Young Mo Sung, Fulei Peng, Bangshao Yin, Ming Ma, Bo Chen, Shubin Liu, Steven R. Kirk, Dongho Kim, and Jianxin Song, Chem. Euro. J. 21, 15328 – 15338 (2015) .

162. 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) .

161. Homolytic or Heterolytic Dihydrogen Splitting with Ditantalum/Dizirconium Dinitrogen Complexes? A Computational Study, Xuelu Ma, Ming Lei, and Shubin Liu, Organometallics 34, 1255-1263 (2015) .

160. Quantifying Reactivity for Electrophilic Aromatic Substitution Reactions with Hirshfeld Charge, Shubin Liu, J. Phys. Chem. A 119(12), 3107-3111 (2015) .

159. Base-Mediated Decomposition of Amide-Substituted Furfuryl Tosylhydrazones: Synthesis and Cytotoxic Activities of Enynyl-Ketoamides, Fanghua Ji, Hui Peng, Xiaoting Zhang, Wenhua Lu, Shubin Liu, Huanfeng Jiang, Bo Liu, and Biaolin Yin, J. Org. Chem. 80, 2092 – 2102 (2015) .

158. Origin of molecular conformational stability: Perspectives from molecular orbital interactions and density functional reactivity theory, Shubin Liu and Cynthia K. Schauer J. Chem. Phys. 142, 054107 (2015) .

157. 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) . CORRECTIONS.

156. Asymmetric Synthesis of Hydroxy Esters with Multiple Stereocenters via a Chiral Phosphoric Acid Catalyzed Kinetic Resolution, Ghassan Qabaja, Amanda R Benavides, Shubin Liu, and Kimberly S Petersen, J. Org. Chem. 80, 133 – 140 (2015) .

155. Where does the electron go? The nature of ortho/para and meta group directing in electrophilic aromatic substitution, Shubin Liu, J. Chem. Phys. 141, 194109 (2014) .

154. 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) .

153. 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) .

152. 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) .

151. Information Conservation Principle Determines Electrophilicity, Nucleophilicity, and Regioselectivity, Shubin Liu, Chunying Rong, and Tian Lu, J. Phys. Chem. A 118, 3698 – 3704 (2014) .

150. DFT-steric-based energy decomposition analysis of intermolecular interactions Dong Fang, Jean-Philip Piquemal, Shubin Liu, G. Andrés Cisneros, Theor. Chem. Acc. 133, 1484 (2014) .

149. Dissecting molecular descriptors into atomic contributions in density functional reactivity theory, Chunying Rong, Tian Lu and Shubin Liu, J. Chem. Phys. 140, 024109 (2014) .

148. The roles of interfacial modifiers in hybrid solar cells: inorganic:polymer bilayer vs. inorganic/polymer:fullerene bulk heterojunction, Seung Hun Eom, Myung Jin Baek, Hanok Park, Liang Yan, Shubin Liu, Wei You, and Soo Hyoung Lee, ACS Applied Materials & Interfaces 6, 803 – 810 (2014) .

147. A Biomimetic Copper Water Oxidation Catalyst with Low Overpotential, Teng Zhan , Cheng Wang, Shubin Liu, Jin-Liang Wang, and Wenbin Lin, J. Am. Chem. Soc. 136, 273-281 (2014) .

146. 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)
145. Tuning Amidoximate to Enhance Uranyl Binding: A Density Functional Theory Study, Carter Win Abney, Shubin Liu, and Wenbin Lin, J. Phys. Chem. A 117 (45), 11558-11565 (2013) .

144. 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) .

143. 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) .

142. Highly porous and stable metalorganic frameworks for uranium extraction, Michael Carboni, Carter Abney, Shubin Liu, and Wenbin Lin, Chem. Sci. 4, 2396-2402 (2013) .

141. Molecular Acidity of Building Blocks of Biological Systems: A Density Functional Reactivity Theory Study, Dongbo Zhao, Chungying Rong, Dulin Yin, and Shubin Liu, J. Theor. Comp. Chem. 12(4), 1350034 (2013) .

140. Origin and Nature of Bond Rotation Barriers: A Unified View, Shubin Liu, J. Phys. Chem. A 117, 962 – 965 (2013) .

139. Fluorine Substituents Reduce Charge Recombination and Drive Structure and Morphology Development in Polymer Solar Cells, Andrew C Stuart, John R. Tumbleston, Huaxing Zhou, Wentao Li, Shubin Liu, Harald Ade, and Wei You, J. Am. Chem. Soc. 135, 1806 – 1815 (2013) .

138. Pauli Potential and Pauli Charge from Experimental Electron Density, Vladimir G. Tsirelsona, Adam I. Stasha, Valentin V. Karasievc, Shubin Liu, Comp. Theor. Chem. 1006, 92-99 (2013) .

137. Local coordinate, wave vector, Fisher and Shannon information in momentum representation, Agnes Nagy,âE. Romera, and Shubin Liu, Phys. Lett. A 377, 286-290 (2013) .

136. Origin of cis-effect: a Density Functional Theory Study of Doubly Substituted Ethylenes Dong-Bo Zhao, Chun-Ying Rong, Samantha Jerkins, Steven R. Kirk, Dulin Yin, and Shubin Liu, Acta Phys. Chim. Sin. 29, 43-54 (2013) . COVER
135. Perfluoroalkyl-substitution versus electron-deficient building blocks in design of oligothiophene semiconductors, Hayden T Black , Shubin Liu , Valerie Ashby and Dmitrii Perepichka, J. Mater. Chem. C 1, 260-267 (2013) .

134. Weakly Antiferromagentic Coupling via Superexchange Interaction between Mn(II)-Mn(II) Atoms: A QM/MM Study of the Active Site of Human Cytosolic X-propyl Aminopeptidase P, Sangwook Wu, Shubin Liu, Sooyeon Sim, and Lee G. Pedersen J. Phys. Chem. Lett. 3, 2293-2297 (2012) .

133. The asymmetric synthesis of CF3- or CF2-substituted tetrahydroquinolines by employing a chiral phosphoric acid as catalyst, Jin-Hong Lin, Guoqiang Zong, Ruo-Bing Du, Ji-Chang Xiao and Shubin Liu, Chem. Comm. 48, 7738-7740 (2012) .

132. Theoretical study of catalytic mechanism for single-site water oxidation process, Xiangsong Lin, Xiangqian Hu, Javier J. Concepcion, Zuofeng Chen, Shubin Liu, Thomas J. Meyer, and Weitao Yang, Proc. Natl. Acad. Sci. USA 109, 15669-15672 (2012) .

131. Cavity-induced enantioselectivity reversal in a chiral metalorganic framework Bronsted acid catalyst, Min Zheng, Yan Liu, Cheng Wang, Shubin Liu and Wenbin Lin, Chem. Sci. 3, 2623-2627 (2012) .

130. Natural Orbital Fukui Function and Application in Understanding Cycloaddition Reaction Mechanisms, Panpan Zhou, Paul Ayers, Shubin Liu, and Tonglei Li, Phys. Chem. Chem. Phys. 14, 9890-9896 (2012) .

129. Charge Separation Propensity of Coenzyme B12 Tyrosine Complex in Adenosylcobalamin-dependent MethylmalonylCoA Mutase Enzyme, Neeraj Kumar, Shubin Liu, and Pawel M Kozlowski, J. Phys. Chem. Lett. 3, 1035-1038 (2012) .

128. Towards Understanding Proton Affinity and Gas-Phase Basicity with Density Functional Reactivity Theory, L. Liu, and Shubin Liu, Chem. Phys. Lett. 527, 73-78 (2012) .

127. Construction of Cyclopentanol Derivatives via Three-Component Coupling of Silyl Glyoxylates, Acetylides, and Nitroalkenes, Gregory R. Boyce, Shubin Liu, and Jeffrey S. Johnson, Org. Lett. 14(2), 652-655 (2012) .

126. Cheminformatics Meets Molecular Mechanics: A Combined Application of Knowledge-based Pose Scoring and Physical Force Field-based Hit Scoring Functions Improves the Accuracy of Structure-Based Virtual Screening, Jui-Hua Hsieh , Shuangye Yin , Xiang Simon Wang , Shubin Liu , Nikolay V. Dokholyan , and Alexander Tropsha, J. Chem. Inf. Model. 52(1), 16-28 (2012).

125. Synthesis, Crystal Structures, and Electronic Properties of Nonlinear Fused Thienoacene Semiconductors, Hayden T. Black, Shubin Liu, and Valerie S. Ashby, Org. Lett. 13, 6492-6495 (2011) .

124. Modeling Molecular Acidity with Electronic Properties and Hammett Constants for Substituted Benzoic Acids, L. Liu, W. Liu, Shaogang Liu, and Shubin Liu, J. Phys. Chem. A 115 (51), 14697-14707 (2011).

123. Combined application of cheminformatics- and physical force field-based scoring functions improves binding affinity prediction for CSAR datasets, Jui-Hua Hsieh , Shuangye Yin , Shubin Liu , Alexander Sedykh , Nikolay V. Dokholyan , and Alexander Tropsha, J. Chem. Inf. Model. 51(9), 2027-2035 (2011).

122. 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).

121. Density Functional Reactivity Theory Characterizing Charge Separation Propensity in Proton-Coupled Electron Transfer Reactions Shubin Liu, Daniel H. Ess, and Cynthia K. Schauer, J. Phys. Chem. A 115, 4738-4742 (2011).

120. A hetero-dimer model for concerted action of vitamin K carboxylase and vitamin K reductase in vitamin K cycle, Sangwook Wu, Shubin Liu, Charles H. Davis, Darrel W. Stafford, J.D. Kulman, Lee G. Pedersen, J. Theor. Biol. 279, 143-149 (2011).

119. Regioselectivity of catechol O-methyltransferase confers enhancement of catalytic activity, Douglas Tsao, Shubin Liu, and Nikolay V. Dokholyan, Chem. Phys. Lett. 506, 135-138 (2011).

118. Halogen as halogen-bonding donor and hydrogen-bonding acceptor simultaneously in ring-shaped H3N·X(Y)·HF (X = Cl, Br and Y = F, Cl, Br) complexes, Pan-Pan Zhou, Wen-Yuan Qiu, Shubin Liu and Neng-Zhi Jin, Phys. Chem. Chem. Phys. 113, 7408-7418 (2011).

117.Fisher Information and Steric Effect: Study of the Internal Rotation Barrier of Ethane, Rodolfo O. Esquivel, Shubin Liu, Juan Carlos Angulo, Jesus S. Dehesa, Juan Antolín, and Moyocoyani Molina-Espíritu, J. Phys. Chem. A 115, 4406-4415 (2011).

116. Fluorinated Benzothiadiazole as a Structural Unit for a Polymer Solar Cell Huaxing Zhou, Liqiang Yang, Andrew C. Stuart, Samuel C. Price, Shubin Liu, and Wei You, Angew. Chem. Int. Ed. 50, 2995-2998 (2011).

115. Predicting pKa values for substituted benzoic acids with density functional reactivity theory, Shubin Liu, Journal of Natural Science of Hunan Normal University, 34(1),52-55 (2011).

114. Origin of anomeric effect: A density functional steric analysis, Shubin Liu, J. Chem. Phys. 134, 084103 (2011).

113. Practical Calculation of Molecular Acidity with the Aid of a Reference Molecule Steven K. Burger, Shubin Liu, and Paul W. Ayersm J. Phys. Chem. A 115, 1293-1304(2011).

112.Stability conditions for density functional reactivity theory: An interpretation of the total local hardness, Paul W. Ayers, Shubin Liu and Tonglei Li, Phys. Chem. Chem. Phys. 113, 4427-4433(2011)
111.Thermal rearrangement of substituted difluoro(methylene)cyclopropane, Xiao-Chun Hang, Wei-Peng Gu, Qing-Yun Chen, Ji-Chang Xiao, Wei-Guo Xu, Shubin Liu, J. Fluorine Chem. 132, 63-67 (2011) .

110. Luminescence Properties and Mechanisms of Binuclear Cadmium Complex and Its Derivatives: A Computational Chemistry Study, Ying Huang, Wenlong Liu, Aiguo Zhong and Shubin Liu, Journal of Natural Science of Hunan Normal University, 33(4),69-74 (2010).

109. A Tale of Current and Voltage: Interplay of Band Gap and Energy Levels of Conjugated Polymers in Bulk Heterojunction Solar Cells, Huaxing Zhou, Liqiang Yang, Shubin Liu, and Wei You, Macromolecules 43, 10390-10396 (2010).

108. Density Functional Steric Analysis of Linear and Branched Alkanes, Daniel H. Ess, Shubin Liu, and Frank De Proft, J. Phys. Chem. A 114, 12952-12957(2010).

107.Quantifying Steric Effect with Experimental Electron Density, Vladimir G. Tsirelson, Adam I. Stash, and Shubin Liu, J. Chem. Phys. 133, 114110 (2010).

106. Structure, Spectroscopy and Reactivity Properties of Helically Chiral Metal(II) Bisdipyrrin Complexes, ZHONG Ai-Guo, HUANG Ling, LI Bai-Ling, JIANG Hua-Jiang, LIU Shu-Bin, Acta Phys. -Chim. Sin. 26, 2763-2771(2010)

105. Why Iron? A Spin-Polarized Conceptual Density Functional Theory Study on Metal-Binding Specificity of Porphyrin, Xin-Tian Feng, Jian-Guo Yu, Ruo-Zhuang Liu, Ming Lei, Wei-Hai Fang, Frank De Proft and Shubin Liu, J. Phys. Chem. A 114, 6342-6349(2010).

104. Quantum Chemical Study of the Mechanism of Action of Vitamin K Carboxylase in Solvent, Sangwook Wu, Shubin Liu, Charles H. Davis, Darrel W. Stafford,and Lee G. Pedersen, Int. J. Quantum Chem. 110, 2744-2751 (2010).

103.Electrophilic Reaction of Ag(III) N-Confused Porphyrin with Alcohols,Hua-Wei Jiang, Fei Hao, Qing-Yun Chen, Ji-Chang Xiao, Shubin Liu, and Yu-Cheng Gu, J. Org. Chem. 75, 3511-3514(2010).

102.Steric, Quantum, and Electrostatic Effects on SN2 Reaction Barriers in Gas Phase, Shubin Liu, Hao Hu, and Lee G. Pedersen, J. Phys. Chem. A 114, 5913-5918(2010).

101.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).

100.Development of a Polarizable Force Field Using Multiple Fluctuating Charges per Atom, Dong-Xia Zhao, Cui Liu, Fang-Fang Wang, Chun-Yang Yu, Li-Dong Gong, Shubin Liu, and Zhong-Zhi Yang, J. Chem. Theor. Comp. 6, 795-804(2010)
99.Conjugated Polymer Based on Polycyclic Aromatics for Bulk Heterojunction Organic Solar Cells: A Case Study of Quadrathienonaphthalene Polymers with 2% Efficiency, Shengqiang Xiao, Andrew C. Stuart, Shubin Liu, Huaxing Zhou, and Wei You, Adv. Funct. Mater. 20, 635-643(2010)..

98.Donor-Acceptor Polymers Incorporating Alkylated Dithienylbenzothiadiazole for Bulk Heterojunction Solar Cells: Pronounced Effect of Positioning Alkyl Chains, Huaxing Zhou, Liqiang Yang, Shengqiang Xiao, Shubin Liu, and Wei You, Macromolecules 43, 811-820(2010).

97.Molecular motion and mobility in an organic single crystal: Raman study and model, Z.Q. Ren, L.E. McNeil, Shubin Liu, and C. Kloc, Phys. Rev. B 80, 245211(2009).

96.Molecular acidity: A quantitative conceptual density functional theory description, Shubin Liu, Cindy Schauer and Lee G. Pedersen, J. Chem. Phys. 131, 164107(2009).

95.Chargephilicity and chargephobicity: Two new reactivity indicators for external potential changes from density functional reactivity theory, Paul W. Ayers, Shubin Liu, Tonglei Li, Chem. Phys. Lett. 480, 318-321(2009).

94.Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory, Shubin Liu, Tonglei Li, and Paul W. Ayers, J. Chem. Phys. 131, 114106 (2009).

93.Toward Understanding Metal-Binding Specificity of Porphyrin: A Conceptual Density Functional Theory Study, Xin-Tian Feng, Jian-Guo Yu, Ming Lei, Wei-Hai Fang, and Shubin Liu, J. Phys. Chem. B 113, 13381-13389(2009).

92.Cyclopolymerization Reactions of Diallyl Monomers: Exploring Electronic and Steric Effects Using DFT Reactivity Indices, lke Uur, Freija De Vleeschouwer, Nurcan Tuzu, Viktorya Aviyente, Paul Geerlings, Shubin Liu, Paul W. Ayers and Frank De Proft, J. Phys. Chem. A 113, 8704-8711(2009).

91.Conjugated Polymers Based on Benzo[2,1-b:3,4-b’]dithiophene with Low-Lying Highest Occupied Molecular Orbital Energy Levels for Organic Photovoltaics, Shengqiang Xiao, Andrew C. Stuart, Shubin Liu, and Wei You, ACS Appl. Mater. Interfaces 1(7), 1613-1621(2009).

90.Multiscale approaches for studying energy transduction in dynein, Adrian W. R. Serohijos, Denis Tsygankov, Shubin Liu, Timothy C. Elston and Nikolay V. Dokholyan, Phys. Chem. Chem. Phys. 11, 4840-4850(2009).

89.Structure, Spectroscopy, and Reactivity Properties ofMelamine Metal(II) Complexes, Aiguo Zhong, Junyong Wu, Hua Yan, Yanxian Jin, Guoliang Dai, Huajiang Jiang, Fuyou Pan and Shubin Liu, Acta Phys. Chim. Sin. 25, 1367-1372(2009).

88.Mechanism and Influence of Acid in Hydrogenation of Ketones by eta-6-Arene/N-Tosylethylenediamine Ruthenium(II), Yue Chen, Yanhui Tang, Shubin Liu, Ming Lei, and Weihai Fang, Organometall. 28, 2078-2084(2009).

87.Estimation of Molecular Acidity via Electrostatic Potential at the Nucleus and Valence Natural Atomic Orbitals, Shubin Liu and Lee G. Pedersen, J. Phys. Chem. A 113, 3648-3655(2009).

86.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).

85.Steric Effect: Partitioning in Atomic and Functional Group Contributions, Miquel Torrent-Sucarrat, Shubin Liu, and Frank De Proft, J. Phys. Chem. A 113, 3698-3702(2009).

84.Impact of Cyanoethy Groups on Structure and Spectroscopy of a Few Aromatic Amines, Zhiyong Tang, Yun-Chu Hu, Ying Zhao, and Shubin Liu, Acta Phys. Chim. Sin. 25, 701-706(2009).

83.Conceptual Density Functional Theory and Some Recent Developments, Shubin Liu, Acta Phys. Chim. Sin. 25, 590-600(2009).

82.Crystallization Force – A Density Functional Theory Concept for Revealing Intermolecular Interactions and Molecular Packing in Organic Crystals, Tonglei Li, Paul W. Ayers, Shubin Liu, Matthew J. Swadley, Clare Aubrey-Medendorp, Chem. Euro. J. 15, 361-371(2009).

81.Electrophilicity, Chapter 13, in “Chemical Reactivity Theory: A Density Functional View”, Edited by Pratim K. Chattaraj, published by Taylor & Francis Group, 2009.

80.Understanding the role of water in promoting E-isomer production and photochromism of solid schiff base: A DFT and TD-DFT study, Ai-Guo Zhong, Dingben Chen, Ming Lei, and Shubin Liu, J. Theor. Comp. Chem. 7, 1071-1084(2008).

79.Molecules Immobilization in Titania Nanotubes: A Solid-State NMR and Computational Chemistry Study, Qiang Chen, Yuanyuan Jia, Shubin Liu, Alfred Kleinhammes, and Yue Wu, J. Phys. Chem. C 112, 17331-17335(2008).

78.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).

77.Exploring the origin of the internal rotational barrier for molecul es with one rotatable dihedral angle, Shubin Liu, Niranjan Govind, and Lee G. Pedersen, J. Chem. Phys. 129, 094104(2008).

76.Nature of Asynchronous Hydrogen Transfer in Ketone Hydrogenation C atalyzed by Ru Complex, Yue Chen, Shubin Liu, and Ming Lei, J. Phys. Chem. C 112(35), 13524-13527(2008).

75.Toward Understanding the Nature of Internal Rotation Barriers wi th a New Energy Partition Scheme: Ethane and n-Butane, Shubin Liu and Niranjan Govind, J. Phys. Chem. A. 112, 6690-6699(2008).

74.Local wave-vector, Shannon and Fisher information, Agnes Nagy and S hubin Liu, Physics Letters A 372,1654-1656(2008).

73.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)
72.Binuclear manganese(II) complexes in biological systems, Shubin Liu, Lalith Perera, and Lee G. Pedersen, Mol. Phys. 105, 2893-2898(2007).

71.Atomic Correlation Energy from the Electron Density at the Nucle us, Shubin Liu and Robert G. Parr, J. Phys. Chem. A 111, 10422-10425(2007).

70.Development, Mechanism, and Scope of the Palladium-Catalyzed Enantioselective Allene Diboration, Heather E. Burks, Shubin Liu, and James P. Morken, J. Am. Chem. Soc. 127, 87 66-8773(2007).

69.Steric Effect: A Quantitative description from density functional theory, Shubin Liu, J. Chem. Phys. 126, 244103 (2007).

68.Evidence of low intermolecular coupling in rubrene single crystal s by Raman scattering, J R Weinberg-Wolf, L E McNeil, Shubin Liu and Christian Kloc, J. Phys. Condens. Matter. 19, 276204(2007).

67. On the relationship between densities of Shannon entropy and Fi sher information for atoms and molecules, Shubin Liu, J. Chem. Phys. 126, 191107 (2007).

66. 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).

65. Necessary and sufficient conditions for the N-representability of density functionals, Paul W. Ayers and Shubin Liu, Phys. Rev. A 75, 022514(2007).

64. Catalytic Conjugate Addition of Allyl Groups to Styryl-Activate d Enones, Joshua D. Sieber, Shubin Liu, and James P. Morken, J. Am. Chem. Soc. 127, 2214-2215(2007).

63. Computation of Large Systems with an Economic Basis Set: Structures and Reactivity Indices of Nucleic Acid Base Pairs from Density Functional Theory, W.J. Fan, R.Q. Zhang, Shubin Liu, J. Comp. Chem. 28, 967-974(2007).

62. 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).

61. Approximate scaling properties of the density functional theory Tc for atoms, Shubin Liu, Robert C. Morrison, and Robert G. Parr, J. Chem. Phys. 125, 174109 (2006).

60. 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).
SELECTED BY/INCLUDED IN Virt ual Journal of Biological Physics Research — November 15, 2006, Volume 12, Issue 10.

59. Conditions for accurate description of the electron density of atoms and molecules, Shubin Liu, International Journal of Quantum Chemistry, 106, 1762-1768(2006).

58. Density functional study of hypophosphite adsorption on Ni (1 1 1) and Cu (1 1 1) surfaces, Yue Zeng, Shubin Liu, Lihui Ou, Jianlong Yi, Shanci Yu, Huixian Wang, Xiaoming Xiao, App. Surf. Sci. 252, 2692-2701(2006).

57. Dynamic behavior of chemical reactivity indices in density fun ctional theory: A Bohn-Oppenheimer quantum molecular dynamics study, Shubin Liu, Journal of Chemical Sciences, 117(5), 477-483(2005).

56.Validity and interpretation of Hund’s multiplicity rule for molecu les: a density functional study, Aiguo Zhong and Shubin Liu, Journal of Theoretical and Computational Chemistry, Vol. 4, No. 3 (2005 ) 833-847.

55.An improved algorithm of fixed-node quantum Monte Carlo method with self-optimization process, Hongxin Huang and Shubin Liu, Journal of Molecular Structure: THEOCHEM 726, 93-97(2005).

54.Theoretical study of H2PO2- adsorption on Ni(111) and Cu(111 ) surfaces Yue Zeng, Jianlong Yi, Huixian Wang, Guzhen Zhou and Shubin Liu, Journal of Molecular Structure: THEOCHEM 724, 81-86(2005).

53. Generalized density functional theory for degenerate states, Agnes Nagy, Shubin Liu, and Lee Bartllotti, J. Chem. Phys. 122, 134107-11(2005).
52. Face-Integrated Fukui Function: Understanding Wettability Anisotr opy of Molecular Crystals from Density Functional Theory, Tonglei Li, Shubin Liu, Shaoxin Feng, and Clare E. Aubrey, J. Am. Chem. So c., 127 (5), 1364 -1365(2005).
51. Functional derivative of noninteracting kinetic energy density fun ctional, Shuibn Liu and Paul W. Ayers, Phys. Rev. A 70, 022501 (2004).
50. Hund’s multiplicity rule: a unified interpretation, Liu, S. and La ngenaeker, W., Theor. Chem. Acc. 110(5), 338 – 344(2003).
49. Accurate fixed-node quantum Monte Carlo method, H. Huang and S. Liu, Journal of Molecular Structure: THEOCHEM, 636(1-3), 125-132(2003).
48. Recurrent generaton of approximate functionals in density functional theory, Liu, S., Int. J. Quantum Chem., 90(1), 282-290(2002).

47. Functional Expansion Approach in density functional theory, Liu, S., REVIEWS OF MODERN QUANTUM CHEMISTRY, World Scientific Press, pp. 493-533, 2002
46. The response of atomic electron densities to point perturbati ons in the external potential, Langenaeker W, Liu S, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 535: 279-286 JAN 15 2001
45. Atomic and molecular exchange-correlation charges in Kohn~VSham theory, Giuseppina Menconi,Dav id J. Tozer, and Shubin Liu, Phem. Chem. Chem. Phys., 2000, 2, (17), 3739 – 3742.
44. Homogeneities in density of various LDA energy functionals, Liu, S and Parr, RG, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 01: 29-34 APR 28 2000.
43. Nonorthogonal localized molecular orbitals in electronic structure theory Liu SB, Perez-Jorda JM, Yang WT JOURNAL OF CHEMICAL PHYSICS 112: (4) 1634-1644 JAN 22 2000
42. Exchange-energy density functionals as linear combinations of homogeneeous functions of density, Liu S, De Proft F., Nagy A, Parr RG, ADVANCES IN QUANTUM CHEMISTRY, 36: 77-91 (2000).
41. Alternative definition of exchange-correlation charge in density functional theory,
Liu S, Ayers P., Parr RG, J CHEM PHYS 111: (14) 6197-6203 OCT 8 1999.
40. Density-functional formulas for atomic electronic energy components in terms of moments of the electron density,
Nagy A, Liu S, Parr RG, PHYSICAL REVIEW A, 59: (5) 3349-3354 MAY 1999 .

39. A linear-scaling quantum mechanical investigation of cytidine deaminase, Lewis JP, Liu SB, Lee TS, Yang WT,
JOURNAL OF COMPUTATIONAL PHYSICS, 151: (1) 242-263 MAY 1 1999.

38. Expansion of the density-functional energy components E-c and T-c in terms of moments of th e electron density
Liu S, Nagy A, Parr RG, PHYSICAL REVIEW A, 59: (2) 1131-1134 FEB 1999.

37. Electrophilicity index, Parr RG, Von Szentpaly L, Liu SB,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 121: (9) 1922-1924 MAR 10 1999.

36. Consequences for exchange energy density functional of exponentially decaying nature of atomi c electron densities
Liu SB, Parr RG, JOURNAL OF COMPUTATIONAL CHEMISTRY, 20: (1) 2-11 JAN 15 1999.
35. Variational Calculation of the Global Hardness and the Fukui Function via an Approximation of the Hardness Kernel, Frank De Proft, P. Geerlings, Shubin Liu and Robert G. Parr, POLISH JOURNAL OF CHEMISTRY, 72, 1737-1746(1998).

34. Theoretical study of thiono-thiolo rearrangement in organophosphorus compounds ,Wanhua Peng, Shubin Liu, and Xiaoping Yang,Acta Chimica 18, 32(1998)(Ch).

33. Polynomial and Padi Representations for the Kinetic Component Tc[] of the Correlation Energy Density Functional
Shubin Liu, Valentin Karasiev, Roberto Lspez-Boada, and Frank De Proft
International Journal of Quantum Chemistry, 69, 513-522(1998).
32. Calculation of the nuclear Fukui function and new relations for nuclear softness and hardness kernels
De Proft F, Liu SB, Geerlings P, JOURNAL OF CHEMICAL PHYSICS 108: (18) 7549-7554 MAY 8 1998.

31. On the single-electron local kinetic energy (II), Zhongzhi Yang, Yan A. Wang, and Shubin Liu, Sciences in China,41(2), 174(1998).

30. Theoritical study of chlorosulfonylisocyanate, Wanhua Wang, Xiaoping Yang, and Shubin Liu, Journal of Xiangtan Normal Uni versity, 6, 9(1997).

29. On the single-electron local kinetic energy (I), Zhongzhi Yang, Yan A. Wang, and Shubin Liu, Sciences in China, 27(5), 268(1997).

28. Consequences for finite electronic systems of homogeneity properties of density-functional energy components,
Parr RG, Liu SB, CHEMICAL PHYSICS LETTERS 280: (3-4) 159-166 DEC 5 1997
27. Additional functional relations in the density functional theory of finite interacting electronic systems
Liu SB, Parr RG, CHEMICAL PHYSICS LETTERS 278: (4-6) 341-344 OCT 31 1997
26. Variance minimization for variational quantum Monte Carlo method
Huang HX, Cao ZX, Liu SB, PROGRESS IN NATURAL SCIENCE 7: (5) 549-553 OCT 1997
25. Some functional relations in the density functional theory of finite interacting electronic systems
Parr RG, Liu SB, CHEMICAL PHYSICS LETTERS 276: (1-2) 164-166 SEP 12 1997
24. Simplified models for hardness kernel and calculations of global hardness
Liu SB, DeProft F, Parr RG, JOURNAL OF PHYSICAL CHEMISTRY A 101: (37) 6991-6997 SEP 11 1997
23. Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorph ic ensemble of density functional theory, DeProft F, Liu SB, Parr RG, JOURNAL OF CHEMICAL PHYSICS 107: (8) 3000-3006 AUG 22 1997
22. Hartree-Fock quantum Monte Carlo method
Huang HX, Xie QJ, Cao ZX, Liu SB, CHINESE SCIENCE BULLETIN 42: (13) 1090-1093 JUL 1997
21. Pade approximation for the polynomial representation of the correlation energy density func tional
LopezBoada R, Karasiev V, Liu SB, CHEMICAL PHYSICS LETTERS 270: (5-6) 443-452 MAY 30 1997
20. Second-order density-functional description of molecules and chemical changes
Liu SB, Parr RG, JOURNAL OF CHEMICAL PHYSICS 106: (13) 5578-5586 APR 1 1997
19. Photoenzymic repair of the DNA 6-4 photoproduct – A density functional theory and semiempiri cal study
Heelis PF, Liu SB, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 119: (12) 2936-2937 MAR 26 1997
18. Laurent series expansions in density functional theory
Wang YA, Liu SB, Parr RG, CHEMICAL PHYSICS LETTERS 267: (1-2) 14-22 MAR 14 1997
17. Expansions of density functionals in terms of homogeneous functionals: Justification and nonlocal representation of the kinetic energy, exchange energy, and classical Coulomb repulsion energy for atoms
Liu SB, Parr RG, PHYSICAL REVIEW A 55: (3) 1792-1798 MAR 1997
16. Expansions of the pair distribution function and the second-order density matrix in terms o f homogeneous functionals
Liu SB PHYSICAL REVIEW A 54: (6) 4863-4867 DEC 1996
15. Local-density approximation, hierarchy of equations, functional expansion, and adiabatic co nnection in current-density-functional theory
Liu SB PHYSICAL REVIEW A 54: (2) 1328-1336 AUG 1996
14. Exchange-correlation potential and excited-state density functional theoryi
Chattaraj PK, Ghosh SK, Liu SB, Parr RG INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 60: (1) 535-543 OCT 5 1996
13. Uniqueness and asymptotic behavior of the local kinetic energy
Yang ZZ, Liu SB, Wang YA CHEMICAL PHYSICS LETTERS 258: (1-2) 30-36 AUG 9 1996
12. Applications to atoms, ions, and molecules of a novel form of the correlation energy density function
Liu SB, Sule P, LopezBoada R, Nagy A CHEMICAL PHYSICS LETTERS 257: (1-2) 68-74 JUL 19 1996
11. Local temperature in an electronic systemi
Nagy A, Parr RG, Liu SB PHYSICAL REVIEW A 53: (5) 3117-3121 MAY 1996
10. Expansions of the correlation-energy density functional E(c)[rho] and its kinetic-energy co mponent T-c[rho] in terms of homogeneous functionalsi
Liu SB, Parr RG PHYSICAL REVIEW A 53: (4) 2211-2219 APR 1996
9. CUSP RELATIONS FOR LOCAL STRONGLY DECAYING PROPERTIES IN ELECTRONIC SYSTEMS
LIU SB, PARR RG, NAGY A PHYSICAL REVIEW A 52: (4) 2645-2651 OCT 1995
8. SOME IDENTITIES IN DENSITY-FUNCTIONAL THEORY
PARR RG, LIU SB, KUGLER AA, NAGY A PHYSICAL REVIEW A 52: (2) 969-976 AUG 1995
7. VARIATIONAL MONTE-CARLO TREATMENT OF MOLECULES – A NOVEL ALGORITHM IN TERMS OF CORRELATED SAMPLING AND HARTREE-FOCK APPROACH
HUANG HX, LIU SB THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 118: (3) 281-288 SEP 10 1994
6. Hongxin Huang and Shubin Liu, “Variational quantum Monte Carlo methods and random number generators”, Chinese Bulletin of Science, 38, 1958(1993)(Ch).

5. THE DOMINATION OF HUND RULE BY THE KINETIC-ENERGY DIFFERENCES FOR MOLECULAR-SYSTEMS AT ALL INTERNUCLEAR SEPARATIONSi
LIU SB, LIU XY, YANG QS, YU YX THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 83: 271-281 DEC 6 1991
4. A NOVEL INTERPRETATION OF HUND RULE FOR 2-ELECTRON MOLECULAR-SYSTEMS
LIU SB, YU YX THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 81: (1-2) 115-122 OCT 1 1991
3. THE INTERNAL POLARIZATION BASIS SET – A NOTE OF THE FORCE-ADAPTED ABINITIO CALCULATION
LIU SB, PENG ZR JOURNAL OF CHEMICAL PHYSICS 94: (5) 4101-4102 MAR 1 1991
2. Liguo Yi, Shubin Liu, Kanping Xu and Lixin Liu, “Cattell 16PF: measurement an d research”, J. Hunan Normal Univ., 19, 115(1990) (Ch).

1. Zhouren Peng, Yizhi Li, and Shubin Liu, “On the new method of the semiempiric al molecular orbital SCF iteration convergence: inductive diagonal perturbation convergence”, Chinese J. Phys, Chem., 2, 273(1989) (Ch).