Shubin Liu - Publications

Chemistry University of North Carolina, Chapel Hill, Chapel Hill, NC 

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

Year Citation  Score
2021 Liu S, Wang X, Bu X, Zhang C, Qiao F, Qin C, Li E, Qin JG, Chen L. Influences of dietary vitamin D on growth, antioxidant capacity, immunity and molting of Chinese mitten crab (Eriocheir sinensis) larvae. The Journal of Steroid Biochemistry and Molecular Biology. 105862. PMID 33675950 DOI: 10.1016/j.jsbmb.2021.105862  0.36
2018 Xie D, Liu Y, Rao Y, Kim G, Zhou M, Yu D, Xu L, Yin B, Liu S, Tanaka T, Aratani N, Osuka A, Liu Q, Kim D, Song J. meso-triaryl-substituted smaragdyrins: Facile aromaticity switching. Journal of the American Chemical Society. PMID 30421611 DOI: 10.1021/jacs.8b07973  0.56
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  1
2017 Zhou PP, Liu S, Ayers PW, Zhang RQ. Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation. The Journal of Chemical Physics. 147: 134303. PMID 28987121 DOI: 10.1063/1.5004406  1
2016 Liu H, Wang S, Cai Y, Guo X, Cao Z, Zhang Y, Liu S, Yuan W, Zhu W, Zheng Y, Xie Z, Guo W, Zhou Y. Dietary administration of Bacillus subtilis HAINUP40 enhances growth, digestive enzyme activities, innate immune responses and disease resistance of tilapia, Oreochromis niloticus. Fish & Shellfish Immunology. PMID 27919757 DOI: 10.1016/j.fsi.2016.12.003  0.4
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  1
2016 Rao Y, Kim T, Park KH, Peng F, Liu L, Liu Y, Wen B, Liu S, Kirk SR, Wu L, Chen B, Ma M, Zhou M, Yin B, Zhang Y, et al. π-Extended "Earring" Porphyrins with Multiple Cavities and Near-Infrared Absorption. Angewandte Chemie (International Ed. in English). PMID 27038255 DOI: 10.1002/anie.201600955  0.56
2016 Zhou PP, Yang X, Zhou DG, Liu S. T-shaped phenol–benzene complexation driven by π-involved noncovalent interactions Theoretical Chemistry Accounts. 135. DOI: 10.1007/s00214-016-1863-3  1
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  1
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  1
2015 Liu S, Schauer CK. Origin of molecular conformational stability: perspectives from molecular orbital interactions and density functional reactivity theory. The Journal of Chemical Physics. 142: 054107. PMID 25662636 DOI: 10.1063/1.4907365  1
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  1
2014 Liu S, Rong C, Lu T. Information conservation principle determines electrophilicity, nucleophilicity, and regioselectivity. The Journal of Physical Chemistry. A. 118: 3698-704. PMID 24784465 DOI: 10.1021/jp5032702  1
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  1
2014 Eom SH, Baek MJ, Park H, Yan L, Liu S, You W, Lee SH. Roles of interfacial modifiers in hybrid solar cells: inorganic/polymer bilayer vs inorganic/polymer:fullerene bulk heterojunction. Acs Applied Materials & Interfaces. 6: 803-10. PMID 24351036 DOI: 10.1021/Am402684W  1
2014 Fang D, Piquemal JP, Liu S, Cisneros GA. DFT-steric-based energy decomposition analysis of intermolecular interactions Theoretical Chemistry Accounts. 133: 1-14. DOI: 10.1007/S00214-014-1484-7  1
2013 Stuart AC, Tumbleston JR, Zhou H, Li W, Liu S, Ade H, You W. Fluorine substituents reduce charge recombination and drive structure and morphology development in polymer solar cells. Journal of the American Chemical Society. 135: 1806-15. PMID 23289621 DOI: 10.1021/Ja309289U  1
2013 Tsirelson VG, Stash AI, Karasiev VV, Liu S. Pauli potential and Pauli charge from experimental electron density Computational and Theoretical Chemistry. 1006: 92-99. DOI: 10.1016/j.comptc.2012.11.015  1
2012 Kumar N, Liu S, Kozlowski PM. Charge Separation Propensity of the Coenzyme B12-Tyrosine Complex in Adenosylcobalamin-Dependent Methylmalonyl-CoA Mutase Enzyme. The Journal of Physical Chemistry Letters. 3: 1035-8. PMID 26286568 DOI: 10.1021/Jz300102S  1
2012 Wu S, Liu S, Sim S, Pedersen LG. 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. The Journal of Physical Chemistry Letters. 3: 2293-2297. PMID 23145216 DOI: 10.1021/Jz300768G  1
2012 Zhou P, Ayers PW, Liu S, Li T. Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms. Physical Chemistry Chemical Physics : Pccp. 14: 9890-6. PMID 22711288 DOI: 10.1039/C2Cp40488E  1
2012 Lin X, Hu X, Concepcion JJ, Chen Z, Liu S, Meyer TJ, Yang W. Theoretical study of catalytic mechanism for single-site water oxidation process. Proceedings of the National Academy of Sciences of the United States of America. 109: 15669-72. PMID 22615356 DOI: 10.1073/Pnas.1118344109  1
2012 Boyce GR, Liu S, Johnson JS. Construction of cyclopentanol derivatives via three-component coupling of silyl glyoxylates, acetylides, and nitroalkenes. Organic Letters. 14: 652-5. PMID 22235777 DOI: 10.1021/Ol2033527  1
2012 Hsieh JH, Yin S, Wang XS, Liu S, Dokholyan NV, Tropsha A. 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. Journal of Chemical Information and Modeling. 52: 16-28. PMID 22017385 DOI: 10.1021/ci2002507  1
2011 Black HT, Liu S, Ashby VS. Synthesis, crystal structures, and electronic properties of nonlinear fused thienoacene semiconductors. Organic Letters. 13: 6492-5. PMID 22106850 DOI: 10.1021/Ol202662S  1
2011 Huang Y, Liu L, Liu W, Liu S, Liu S. Modeling molecular acidity with electronic properties and Hammett constants for substituted benzoic acids. The Journal of Physical Chemistry. A. 115: 14697-707. PMID 22082252 DOI: 10.1021/jp209540p  0.56
2011 Hsieh JH, Yin S, Liu S, Sedykh A, Dokholyan NV, Tropsha A. Combined application of cheminformatics- and physical force field-based scoring functions improves binding affinity prediction for CSAR data sets. Journal of Chemical Information and Modeling. 51: 2027-35. PMID 21780807 DOI: 10.1021/Ci200146E  1
2011 Tsao D, Liu S, Dokholyan NV. Regioselectivity of Catechol O-Methyltransferase Confers Enhancement of Catalytic Activity. Chemical Physics Letters. 506: 135-138. PMID 21731105 DOI: 10.1016/J.Cplett.2011.03.048  1
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  1
2011 Liu S, Ess DH, Schauer CK. Density functional reactivity theory characterizes charge separation propensity in proton-coupled electron transfer reactions. The Journal of Physical Chemistry. A. 115: 4738-42. PMID 21506583 DOI: 10.1021/Jp112319D  1
2011 Esquivel RO, Liu S, Angulo JC, Dehesa JS, Antolín J, Molina-Espíritu M. Fisher information and steric effect: study of the internal rotation barrier of ethane. The Journal of Physical Chemistry. A. 115: 4406-15. PMID 21473613 DOI: 10.1021/Jp1095272  1
2011 Wu S, Liu S, Davis CH, Stafford DW, Kulman JD, Pedersen LG. A hetero-dimer model for concerted action of vitamin K carboxylase and vitamin K reductase in vitamin K cycle. Journal of Theoretical Biology. 279: 143-9. PMID 21453708 DOI: 10.1016/J.Jtbi.2011.03.030  1
2011 Zhou H, Yang L, Stuart AC, Price SC, Liu S, You W. Development of fluorinated benzothiadiazole as a structural unit for a polymer solar cell of 7 % efficiency. Angewandte Chemie (International Ed. in English). 50: 2995-8. PMID 21370359 DOI: 10.1002/Anie.201005451  1
2011 Huang Y, Zhong AG, Yang Q, Liu S. Origin of anomeric effect: a density functional steric analysis. The Journal of Chemical Physics. 134: 084103. PMID 21361523 DOI: 10.1063/1.3555760  0.56
2011 Burger SK, Liu S, Ayers PW. Practical calculation of molecular acidity with the aid of a reference molecule. The Journal of Physical Chemistry. A. 115: 1293-304. PMID 21291187 DOI: 10.1021/Jp111148Q  1
2011 Ayers PW, Liu S, Li T. Stability conditions for density functional reactivity theory: an interpretation of the total local hardness. Physical Chemistry Chemical Physics : Pccp. 13: 4427-33. PMID 21253639 DOI: 10.1039/C0Cp01675F  1
2011 Hang XC, Gu WP, Chen QY, Xiao JC, Xu WG, Liu S. Corrigendum to "Thermal rearrangement of substituted difluoro(methylene)cyclopropane" (Journal of Fluorine Chemistry (2011) 132, (63-67) DOI: 10.1016/j.jfluchem.2010.11.007) Journal of Fluorine Chemistry. 132: 302. DOI: 10.1016/j.jfluchem.2011.02.011  1
2011 Hang XC, Gu WP, Chen QY, Xiao JC, Xu WG, Liu S. Thermal rearrangement of substituted difluoro(methylene)cyclopropane Journal of Fluorine Chemistry. 132: 63-67. DOI: 10.1016/j.jfluchem.2010.11.007  1
2010 Wu S, Liu S, Davis CH, Stafford DW, Pedersen LG. Quantum Chemical Study of the Mechanism of Action of Vitamin K Carboxylase in Solvent. International Journal of Quantum Chemistry. 110: 2744-2751. PMID 21892230 DOI: 10.1002/Qua.22740  1
2010 Ess DH, Liu S, De Proft F. Density functional steric analysis of linear and branched alkanes. The Journal of Physical Chemistry. A. 114: 12952-7. PMID 21086970 DOI: 10.1021/Jp108577G  1
2010 Liu S, Hu H, Pedersen LG. Steric, quantum, and electrostatic effects on S(N)2 reaction barriers in gas phase. The Journal of Physical Chemistry. A. 114: 5913-8. PMID 20377265 DOI: 10.1021/Jp101329F  1
2010 Tsirelson VG, Stash AI, Liu S. Quantifying steric effect with experimental electron density Journal of Chemical Physics. 133. DOI: 10.1063/1.3492377  1
2009 Xiao S, Stuart AC, Liu S, You W. Conjugated polymers based on benzo[2,1-b:3,4-b']dithiophene with low-lying highest occupied molecular orbital energy levels for organic photovoltaics. Acs Applied Materials & Interfaces. 1: 1613-21. PMID 20355969 DOI: 10.1021/Am900327N  1
2009 Liu S, Schauer CK, Pedersen LG. Molecular acidity: A quantitative conceptual density functional theory description. The Journal of Chemical Physics. 131: 164107. PMID 19894927 DOI: 10.1063/1.3251124  1
2009 Liu S, Li T, Ayers PW. Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory. The Journal of Chemical Physics. 131: 114106. PMID 19778099 DOI: 10.1063/1.3231687  1
2009 Uğur I, De Vleeschouwer F, Tüzün N, Aviyente V, Geerlings P, Liu S, Ayers PW, De Proft F. Cyclopolymerization reactions of diallyl monomers: exploring electronic and steric effects using DFT reactivity indices. The Journal of Physical Chemistry. A. 113: 8704-11. PMID 19719316 DOI: 10.1021/Jp903371B  1
2009 Serohijos AW, Tsygankov D, Liu S, Elston TC, Dokholyan NV. Multiscale approaches for studying energy transduction in dynein. Physical Chemistry Chemical Physics : Pccp. 11: 4840-50. PMID 19506759 DOI: 10.1039/B902028D  1
2009 Liu S, Pedersen LG. Estimation of molecular acidity via electrostatic potential at the nucleus and valence natural atomic orbitals. The Journal of Physical Chemistry. A. 113: 3648-55. PMID 19317439 DOI: 10.1021/Jp811250R  1
2009 Li T, Ayers PW, Liu S, Swadley MJ, Aubrey-Medendorp C. Crystallization force--a density functional theory concept for revealing intermolecular interactions and molecular packing in organic crystals. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 361-71. PMID 19034948 DOI: 10.1002/Chem.200801056  1
2009 Ren ZQ, McNeil LE, Liu S, Kloc C. Molecular motion and mobility in an organic single crystal: Raman study and model Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/PhysRevB.80.245211  1
2008 Liu S, Govind N, Pedersen LG. Exploring the origin of the internal rotational barrier for molecules with one rotatable dihedral angle. The Journal of Chemical Physics. 129: 094104. PMID 19044862 DOI: 10.1063/1.2976767  1
2008 Chen Q, Jia Y, Liu S, Mogilevsky G, Kleinhammes A, Wu Y. Molecules immobilization in titania nanotubes: A solid-state NMR and computational chemistry study Journal of Physical Chemistry C. 112: 17331-17335. DOI: 10.1021/Jp8050593  1
2008 Liu S, Govind N. Toward understanding the nature of internal rotation barriers with a new energy partition scheme: Ethane and n-butane Journal of Physical Chemistry A. 112: 6690-6699. DOI: 10.1021/jp800376a  1
2007 Liu S, Parr RG. Atomic correlation energy from the electron density at the nucleus. The Journal of Physical Chemistry. A. 111: 10422-5. PMID 17696327 DOI: 10.1021/Jp073322Z  1
2007 Burks HE, Liu S, Morken JP. Development, mechanism, and scope of the palladium-catalyzed enantioselective allene diboration. Journal of the American Chemical Society. 129: 8766-73. PMID 17589992 DOI: 10.1021/Ja070572K  1
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  1
2007 Sieber JD, Liu S, Morken JP. Catalytic conjugate addition of allyl groups to styryl-activated enones. Journal of the American Chemical Society. 129: 2214-5. PMID 17266312 DOI: 10.1021/Ja067878W  1
2007 Weinberg-Wolf JR, McNeil LE, Liu S, Kloc C. Evidence of low intermolecular coupling in rubrene single crystals by Raman scattering Journal of Physics Condensed Matter. 19. DOI: 10.1088/0953-8984/19/27/276204  1
2007 Liu SB, Perera L, Pedersen LG. Binuclear manganese(II) complexes in biological systems Molecular Physics. 105: 2893-2898. DOI: 10.1080/00268970701747199  1
2006 Liu S, Morrison RC, Parr RG. Approximate scaling properties of the density functional theory Tc for atoms. The Journal of Chemical Physics. 125: 174109. PMID 17100431 DOI: 10.1063/1.2378769  1
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  1
2006 Liu S. Conditions for accurate description of the electron density of atoms and molecules International Journal of Quantum Chemistry. 106: 1762-1768. DOI: 10.1002/qua.20963  1
2005 Li Z, Liu S, Yang G, Li B, Chen Y. [Fast separation of nicotinamide and nicotinic acid with molecularly imprinted monolithic column]. SE Pu = Chinese Journal of Chromatography / Zhongguo Hua Xue Hui. 23: 622-5. PMID 16498991  0.4
2005 Li Z, Yang G, Liu S, Chen Y. Adsorption isotherms on nicotinamide-imprinted polymer stationary phase. Journal of Chromatographic Science. 43: 362-6. PMID 16176649 DOI: 10.1093/Chromsci/43.7.362  0.4
2005 Li T, Liu S, Feng S, Aubrey CE. Face-integrated Fukui function: understanding wettability anisotropy of molecular crystals from density functional theory. Journal of the American Chemical Society. 127: 1364-5. PMID 15686355 DOI: 10.1021/ja0476009  0.6
2000 Menconi G, Tozer DJ, Liu S. Atomic and molecular exchange-correlation charges in Kohn-Sham theory Physical Chemistry Chemical Physics. 2: 3739-3742. DOI: 10.1039/B003049J  1
2000 Liu S, Parr RG. Homogeneities in density of various LDA energy functionals Journal of Molecular Structure: Theochem. 501: 29-34. DOI: 10.1016/S0166-1280(99)00410-8  1
1999 Liu S, Proft FD, Nagy A, Parr RG. Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density Advances in Quantum Chemistry. 36: 77-91. DOI: 10.1016/S0065-3276(08)60479-7  1
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