Shubin Liu - Publications

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

92 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any innacuracies, 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
2019 Rong C, Zhao D, Zhou T, Liu S, Yu D, Liu S. Homogeneous Molecular Systems are Positively Cooperative but Charged Molecular Systems are Negatively Cooperative. The Journal of Physical Chemistry Letters. PMID 30916572 DOI: 10.1021/acs.jpclett.9b00639  0.84
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 Zhang J, Zhang T, Qiu Z, Liu S, Zhang J, Zhou W, Yu L, Lian S. Fine-Tunable Self-Activated Luminescence in Apatite-Type (Ba,Sr)(PO)Br and the Defect Process. Inorganic Chemistry. PMID 30207711 DOI: 10.1021/acs.inorgchem.8b02105  0.48
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
2018 Rong C, Zhao D, Yu D, Liu S. Quantification and origin of cooperativity: insights from density functional reactivity theory. Physical Chemistry Chemical Physics : Pccp. PMID 29927447 DOI: 10.1039/c8cp03092h  0.84
2018 Lin Z, Thacker NC, Sawano T, Drake T, Ji P, Lan G, Cao L, Liu S, Wang C, Lin W. Metal-organic layers stabilize earth-abundant metal-terpyridine diradical complexes for catalytic C-H activation. Chemical Science. 9: 143-151. PMID 29629082 DOI: 10.1039/c7sc03537c  0.44
2018 Liu S, Rong C, Lu T, Hu H. Identifying Strong Covalent Interactions with Pauli Energy. The Journal of Physical Chemistry. A. PMID 29489374 DOI: 10.1021/acs.jpca.8b00521  0.84
2018 Liu S, Liu L, Yu D, Rong C, Lu T. Steric charge. Physical Chemistry Chemical Physics : Pccp. PMID 29299564 DOI: 10.1039/c7cp07678a  0.84
2017 Yu D, Du R, Xiao JC, Xu S, Rong C, Liu S. Theoretical Study of pKa Values for Trivalent Rare-Earth Metal Cations in Aqueous Solution. The Journal of Physical Chemistry. A. PMID 29260874 DOI: 10.1021/acs.jpca.7b12074  0.84
2017 Cao X, Rong C, Zhong A, Lu T, Liu S. Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory. Journal of Computational Chemistry. PMID 29076175 DOI: 10.1002/jcc.25090  0.84
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
2017 Yu D, Rong C, Lu T, Chattaraj PK, De Proft F, Liu S. Aromaticity and antiaromaticity of substituted fulvene derivatives: perspectives from the information-theoretic approach in density functional reactivity theory. Physical Chemistry Chemical Physics : Pccp. PMID 28692080 DOI: 10.1039/c7cp03544f  0.84
2017 Wang C, Ren T, Wang K, Zhang S, Liu S, Chen H, Yang P. Identification of long non-coding RNA p34822 as a potential plasma biomarker for the diagnosis of hepatocellular carcinoma. Science China. Life Sciences. PMID 28547580 DOI: 10.1007/s11427-017-9054-y  0.44
2017 Huang Y, Rong C, Zhang R, Liu S. Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory. Journal of Molecular Modeling. 23: 3. PMID 27933419 DOI: 10.1007/s00894-016-3175-x  0.84
2016 Lei M, Liu S, Yang S, Liu Y, Wang C, Gao H. New imaging characteristics for predicting postoperative neurological status in patients with metastatic epidural spinal cord compression. A retrospective analysis of 81 cases. The Spine Journal : Official Journal of the North American Spine Society. PMID 28034746 DOI: 10.1016/j.spinee.2016.12.007  0.44
2016 Liu S, Rong C, Lu T. Electronic forces as descriptors of nucleophilic and electrophilic regioselectivity and stereoselectivity. Physical Chemistry Chemical Physics : Pccp. PMID 27982154 DOI: 10.1039/c6cp06376d  0.84
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 Lei M, Liu Y, Yang S, Jiang W, Cao Y, Liu S. Percutaneous cementoplasty for painful osteolytic distal femur metastases: a case report. Journal of Pain Research. 9: 859-863. PMID 27799817 DOI: 10.2147/JPR.S116035  0.44
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 Cui Q, Li D, Liu S, Jiang W, Guo J, Liu C, Liu Y, Zhang P, Fan H, Wang L, Zhang B, Zeng Y. Clinical report of intra-arterial interventional chemotherapy for synovial sarcoma on limbs. Journal of Cancer Research and Therapeutics. 12: 73-6. PMID 27072214 DOI: 10.4103/0973-1482.148662  0.44
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 Lei M, Li J, Liu Y, Jiang W, Liu S, Zhou S. Who are the Best Candidates for Decompressive Surgery and Spine Stabilization in Patients with Metastatic Spinal Cord Compression (MSCC)? A New Scoring System. Spine. PMID 26937605 DOI: 10.1097/BRS.0000000000001538  0.44
2015 Lei M, Liu Y, Tang C, Yang S, Liu S, Zhou S. Prediction of survival prognosis after surgery in patients with symptomatic metastatic spinal cord compression from non-small cell lung cancer. Bmc Cancer. 15: 853. PMID 26541141 DOI: 10.1186/s12885-015-1852-2  0.44
2015 Lei M, Liu Y, Yan L, Tang C, Yang S, Liu S. A validated preoperative score predicting survival and functional outcome in lung cancer patients operated with posterior decompression and stabilization for metastatic spinal cord compression. European Spine Journal : Official Publication of the European Spine Society, the European Spinal Deformity Society, and the European Section of the Cervical Spine Research Society. PMID 26507323 DOI: 10.1007/s00586-015-4290-6  0.44
2015 Wang L, Liu Y, Su X, Liu S. A Meta-Analysis of Arthroscopic versus Open Repair for Treatment of Bankart Lesions in the Shoulder. Medical Science Monitor : International Medical Journal of Experimental and Clinical Research. 21: 3028-35. PMID 26446430 DOI: 10.12659/MSM.894346  0.44
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 Liu Y, Zhang Z, Liu S, Su X, Zhou S. Association between VEGF -634G/C polymorphism and osteonecrosis of the femoral head susceptibility: a meta analysis. International Journal of Clinical and Experimental Medicine. 8: 10979-85. PMID 26379893  0.44
2015 Liu Y, Qing H, Su X, Wang C, Li Z, Liu S. Association of CD44 Gene Polymorphism with Survival of NSCLC and Risk of Bone Metastasis. Medical Science Monitor : International Medical Journal of Experimental and Clinical Research. 21: 2694-700. PMID 26356590 DOI: 10.12659/MSM.894357  0.44
2015 Liu Y, Yan L, Zhou S, Su X, Cao Y, Wang C, Liu S. Tantalum rod implantation for femoral head osteonecrosis: survivorship analysis and determination of prognostic factors for total hip arthroplasty. International Orthopaedics. PMID 26257275 DOI: 10.1007/s00264-015-2897-1  0.44
2015 Wu W, Wu Z, Rong C, Lu T, Huang Y, Liu S. Computational Study of Chemical Reactivity using Information-Theoretic Quantities from Density Functional Reactivity Theory for Electrophilic Aromatic Substitution Reactions. The Journal of Physical Chemistry. A. PMID 26125512 DOI: 10.1021/acs.jpca.5b04309  0.84
2015 Liu Y, Jiang W, Liu S, Su X, Zhou S. Combined effect of tnf-α polymorphisms and hypoxia on steroid-induced osteonecrosis of femoral head. International Journal of Clinical and Experimental Pathology. 8: 3215-9. PMID 26045843  0.44
2015 Liu Y, Su X, Zhou S, Wang L, Wang C, Liu S. A modified porous tantalum implant technique for osteonecrosis of the femoral head: survivorship analysis and prognostic factors for radiographic progression and conversion to total hip arthroplasty. International Journal of Clinical and Experimental Medicine. 8: 1918-30. PMID 25932121  0.44
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 Y, Liu S, Zhou S, Su X, Wang C, Cao Y, Jiang W, Cui Q, Wang L. [A modified porous tantalum implant technology for osteonecrosis of the femoral head: survival and prognostic evaluations of conversion into total hip arthroplasty]. Zhonghua Yi Xue Za Zhi. 94: 2429-33. PMID 25400049  0.44
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 Zhang T, Wang C, Liu S, Wang JL, Lin W. A biomimetic copper water oxidation catalyst with low overpotential. Journal of the American Chemical Society. 136: 273-81. PMID 24325734 DOI: 10.1021/ja409267p  0.44
2013 Abney CW, Liu S, Lin W. Tuning amidoximate to enhance uranyl binding: a density functional theory study. The Journal of Physical Chemistry. A. 117: 11558-65. PMID 24138101 DOI: 10.1021/jp408460x  0.32
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 Liu Y, Liu S, Su X. Core decompression and implantation of bone marrow mononuclear cells with porous hydroxylapatite composite filler for the treatment of osteonecrosis of the femoral head. Archives of Orthopaedic and Trauma Surgery. 133: 125-33. PMID 23070224 DOI: 10.1007/s00402-012-1623-3  0.44
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 Cui Q, Li D, Zhang J, Wang X, Liu S, Wang L, Zhang P, Zhou J, Liu C, Jiang W, Zeng Y. The significance of preoperative chemotherapy in evaluation of recurrent soft tissue liposarcoma necrosis. Pathology Oncology Research : Por. 18: 629-33. PMID 22173612 DOI: 10.1007/s12253-011-9487-3  0.44
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 Li D, Cui Q, Liu Y, Wang X, Liu C, Liu S, Zeng Y. Chemotherapy response analysis for osteosarcom with intra-arterial chemotherapy by subcutaneous implantable delivery system. Pathology Oncology Research : Por. 17: 947-53. PMID 21713601 DOI: 10.1007/s12253-011-9408-5  0.44
2011 Cui Q, Li D, Liu C, Guo J, Liu S, Liu Y, Wang X, Zeng Y. The significance of MGMT protein detection in evaluation of osteosarcoma necrosis rate after cisplatin chemotherapy. Bosnian Journal of Basic Medical Sciences. 11: 80-3. PMID 21619552 DOI: 10.17305/bjbms.2011.2585  0.44
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 PP, Qiu WY, Liu S, Jin NZ. 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. Physical Chemistry Chemical Physics : Pccp. 13: 7408-18. PMID 21423995 DOI: 10.1039/c1cp00025j  0.52
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
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 Feng XT, Yu JG, Liu RZ, Lei M, Fang WH, De Proft F, Liu S. Why iron? A spin-polarized conceptual density functional theory study on metal-binding specificity of porphyrin. The Journal of Physical Chemistry. A. 114: 6342-9. PMID 20450212 DOI: 10.1021/jp102607d  0.44
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
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 Feng XT, Yu JG, Lei M, Fang WH, Liu S. Toward understanding metal-binding specificity of porphyrin: a conceptual density functional theory study. The Journal of Physical Chemistry. B. 113: 13381-9. PMID 19751061 DOI: 10.1021/jp905885y  0.32
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 Torrent-Sucarrat M, Liu S, De Proft F. Steric effect: partitioning in atomic and functional group contributions. The Journal of Physical Chemistry. A. 113: 3698-702. PMID 19354315 DOI: 10.1021/jp8096583  0.44
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
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 Xia Y, Yin D, Rong C, Xu Q, Yin D, Liu S. Impact of Lewis acids on Diels-Alder reaction reactivity: a conceptual density functional theory study. The Journal of Physical Chemistry. A. 112: 9970-7. PMID 18785697 DOI: 10.1021/jp805410c  0.84
2008 Liu S, Govind N. Toward understanding the nature of internal rotation barriers with a new energy partition scheme: ethane and n-butane. The Journal of Physical Chemistry. A. 112: 6690-9. PMID 18563887 DOI: 10.1021/jp800376a  0.44
2008 Huang Y, Zhong A, Rong C, Xiao X, Liu S. Structure, spectroscopy, and reactivity properties of porphyrin pincers: a conceptual density functional theory and time-dependent density functional theory study. The Journal of Physical Chemistry. A. 112: 305-11. PMID 18092767 DOI: 10.1021/jp077178t  0.84
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 Fan WJ, Zhang RQ, Liu S. Computation of large systems with an economic basis set: structures and reactivity indices of nucleic acid base pairs from density functional theory. Journal of Computational Chemistry. 28: 967-74. PMID 17269120 DOI: 10.1002/jcc.20670  0.52
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
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. The Journal of Chemical Physics. 125: 174102. PMID 17100424 DOI: 10.1063/1.2378830  0.84
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  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
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