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Wei Shen, Ming Li（李明*）, Rongxing He, Jinsheng Zhang, Wei Lei, Ab initio study of the electronic and structural properties of linear poly-nonclassical bicyclic thiophene. Polymer, Accepted.
Wei Shen, Ming Li（李明*）, Ying Li, Silei Wang，Theoretical Study of Borazine and Its Derivatives Inorg. Chim. Acta 360, 619 (2007).
Qingxi Meng, Ming Li（李明*）, Jinsheng Zhang, Density Functional Computations of Enantioselective Alkynylation of Aldehyde Catalyzed by Chiral Zinc(II)-Complexes. J. Mol. Model., 12, 494 (2006).
Qingxi Meng, Ming Li（李明*）, Jinsheng Zhang, Wei Shen, Density Function Studies on the PtCl2-catalyzed Asymmetric Cycloisomerization Reaction of Hydroxylated Enyne. Intern. J. Quantum Chem. 106, 1569 (2006).
Xiaoling Luo, Dianyong Tang, Ming Li（李明*），Revealing the Mechanism of Rh(I)-Catalyzed Hydroformylation of 4- Pyridylethene Derivatives: DFT Study. Intern. J. Quantum Chem. 106, 1844 (2006).
Xiaoling Luo, Dianyong Tang and Ming Li（李明*），A Theoretical Study on Chemo- and Regioselective Rh-Catalyzed Hydroformylation and Hydrogenation of Propyne. J. Mol. Struct. (THEOCHEM), 763, 75 (2006).
Qingxi Meng, Ming Li（李明*）, Theoretical Insights of Copper(I) Carbenes. J. Mol. Struct. (THEOCHEM), 765, 13 (2006).
Wei Shen, Ming Li（李明*）, Hao Huang, Ying Li, Silei Wang, Thieno[3,4-f] isothianaphthene and its N-substitutes: a theoretical insight. Mol. Simulat., 32, 457 (2006).
Ming Li（李明）, Wenxu Zheng, Anmin Tian, Density functional study on enantioselective reduction of keto oxime ether with borane catalyzed by oxazaborolidine. Science in China (Series B), 49, 296 (2006).
Xiaoling Luo, Dianyong Tang, Ming Li（李明），The carbonyl insertion reaction of ethyl Co(CO)n(PH3)4−n and vinylCo(CO)n(PH3)4−n: A detailed DFT study. J. Mol. Struct. (THEOCHEM), 765, 21 (2006).
Qingxi Meng, Ming Li（李明）, Density Function Studies on Cr(CO)3-catalyzed 1,3-Dipolar Cycloaddition of Nitrone and Alkene. J. Mol. Struct. (THEOCHEM), 765, 39 (2006).
Ren Y., Li M.（李明）, Wong N. B., Chu S. Y. Ab Initio computational insight into the ion pair SN2 reaction of lithium isothiocyanate and methyl fluoride in the gas phase and in acetone solution. J. Mol. Model., 12, 182 (2006)
李明，郑文旭，田安民，噁唑硼烷催化前手性酮肟醚不对称还原反应的密度泛函研究，中国科学(B辑)，36，119 (2006)
吕文阳，李明*，申伟，罗小玲，翟巧玲，黄浩，钯含氮配合物催化烯烃芳基化反应的密度泛函研究，化学学报，64，1367（2006）
Ming Li（李明）, Dianyong Tang, Xiaoling Luo, Wei Shen, Mechanism of asymmetric hydrogenation of enamides with [Rh(BisP*)]+ catalyst: Model DFT study. Intern. J. Quantum Chem. 102, 53 (2005)
Xiaoling Luo, Dianyong Tang, Ming Li（李明*），Computational Investigation on Enantio- and Regioselectivity of Rhodium-Catalyzed Asymmetric Hydroformylation of Vinyl Formate with CHIRAPHOS-type ligand. Intern. J. Quantum Chem. 105, 108 (2005)
Xiaoling Luo, Dianyong Tang, Ming Li（李明*），Computational experiment on hydroformylation and hydrogenation of propenal catalysed by Rh complex: a competitive study. J. Mol. Struct. (THEOCHEM), 714, 61 (2005)
Xiaoling Luo, Dianyong Tang, Ming Li（李明*），Computational experiment on hydroformylation and hydrogenation of ethyne catalyzed by Rh complex: a competitive study. J. Mol. Struct. (THEOCHEM), 714, 179 (2005)
Dianyong Tang, Xiaoling Luo, Wei Shen, Ming Li（李明*）, The mechanism of enantioselective palladium(0)-catalyzed allylic alkylation with chiral oxazolinylpyridines: a DFT study. J. Mol. Struct. (THEOCHEM), 716, 79 (2005)
Rongxing He, Ming Li（李明*）, Xiangyuan Li, On the regioselective mechanism of novel rearrangements of 1,6-enynes catalyzed by PtCl2: a DFT study. J. Mol. Struct. (THEOCHEM), 717, 21 (2005)
Qingxi Meng, Ming Li（李明*）, Jinsheng Zhang, The Computational Study on the Mechanism of Rhodium(I)-Catalyzed Asymmetric Carbonylative [4+1] Cycloaddition with (R,R)-Me-DuPHOS-type ligand: a DFT Study. J. Mol. Struct. (THEOCHEM), 726, 47 (2005)
Xiaoling Luo, Dianyong Tang, Ming Li（李明*），A Comparative Theoretical Study on CO Insertion into Rh-C Bond. J. Mol. Struct. (THEOCHEM), 730, 177 (2005)
Xiaoling Luo, Dianyong Tang, Ming Li（李明*），Quantum Investigation on the Mechanism of Isomerization of 1-butylene Catalyzed by Rh-complex. J. Mol. Struct. (THEOCHEM), 731, 139 (2005)
张金生，孟庆喜，李明*，FC(O)O自由基与NO2反应的量子化学研究，化学学报，63,686（2005）
Ren Y, Li M.（李明）, Wong NB, Prototropic tautomerism of imidazolone in aqueous solution:A density functional approach using the combined discrete/self-consistent reaction field (SCRF) models. J. Mol. Model., 11, 167 (2005)
刘绍璞，胡小莉，刘忠芳，李明，王芬，用共振Rayleigh散射光谱研究盐酸氯丙嗪和盐酸异丙嗪与核酸相互作用，中国科学(B辑), 35, 312 (2005).
Qingxi Meng, Ming Li（李明*）, Dianyong Tang, Wei Shen and Jinsheng Zhang, Density functional studies on copper-catalyzed asymmetric cyclopropanation of diazoacetate with alkene. J. Mol. Struct. (THEOCHEM), 711, 193 (2004)
Ming Li（李明）, Jinsheng Zhang, Wei Shen, Qingxi Meng, Quantum Chemical Study on Reaction of Acetaldehyde with Hydroxyl Radical. Chinese J. Chem., 22, 792 (2004)
Qing Li, Ming Li（李明）, Zhiqian Chen, Chunmei Li, Simple solution route to uniform MoS2 particles with randomly stacked layers. Materials Research Bulletin, 39, 981 (2004)
Wenxu Zheng, Ming Li（李明）, Anmin Tian. Quantum chemical study on enantioselective reduction of keto oxime ether with borane catalyzed by oxazaborolidine. Part 5. The reduction process in which oxime is reduced first and carbonyl is reduced through a four-membered ring and a seven-membered ring intermediates. J. Mol. Struct. (THEOCHEM), 668, 13 (2004)
李明，罗小玲，唐典勇，铑催化烯烃氢甲酰化反应的密度泛函研究，化学学报，62, 1128（2004）
胡武洪，申伟，李明*，CH2FCF3与O(1D)反应机理的理论研究，化学学报，62, 854（2004）
李明，田安民，亚胺不对称催化还原的量子化学研究，中国科学(B辑), 33, 33 (2003).
Ming Li（李明）, Anmin Tian, Quantum chemical study on asymmetric catalysis reduction of imine. Science in China (Series B), 46, 124 (2003).
Ming Li（李明）, Rongxing He, Density Functional Computations of Enantioselective Alkynylation of Aldehydes Catalyzed by Oxazaborolines. Part 1. Structures and Properties of Catalyst and Intermediary States. J. Mol. Struct. (THEOCHEM), 629, 197 (2003).
Ming Li（李明）, Rongxing He, Density Functional Computations of Enantioselective Alkynylation of Aldehydes Catalyzed by Oxazaborolines. Part 2. Structures of Transition States and the Mechanism ofEnantioselective Reduction. J. Mol. Struct. (THEOCHEM), 629, 209 (2003).
Ming Li（李明）, Wenxu Zheng, Rongxing He, Anmin Tian, Quantum Chemical Study on Enantioselective Reduction of Keto Oxime Ether with Borane Catalyzed by Oxazaborolidine. Part 2. Structures of Catalyst-Alkoxyborane Adduct with a 4-Membered Ring and Succeeding Reaction Intermediates. Intern. J. Quantum Chem. 93, 294 (2003).
Ming Li（李明）, Wenxu Zheng, Anmin Tian, Quantum Chemical Study on Enantioselective Reduction of Keto Oxime Ether with Borane Catalyzed by Oxazaborolidine. Part 3. Properties of Intermediates during Hydride Transfer. Intern. J. Quantum Chem. 93, 307 (2003).
Wei Shen, Ming Li（李明*）, Dianyong Tang. Reaction of O(3P) with ClONO2: a MP2 computation. J. Mol. Struct. (THEOCHEM), 663, 25 (2003).
李明，申伟，唐典勇，O(1D)与CF2HCl反应的理论研究，化学学报，61, 1251（2003）.
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