Publications of Shubin Liu

Publication List of Shubin Liu
as of 3/1/2010/

128. Towards Understanding Proton Affinity and Gas-Phase Basicity with Density Functional Reactivity Theory, Shubin Liu, Chem. Phys. Lett. in press .
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, 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).