天然气化工,新材料,石油炼制,石油化工,精细化工

主要用Gaussian03从事金属有机化学的从头算研究，包括反应机理、 NMR、IR以及一些物理性质的计算。

Gold-catalyzed Reactions;Density Functional Calculations;Asymmetric Catalysis;Alkynes;Transition Metal Catalysis;Synthetic Methods;Regioselectivity;Stereoselectivity;Furans;IRON

1.Hydrogen Bonding Directed Reversal of Enantioselectivity Wei Zeng, Guo-Ying Chen, Yong-Gui Zhou* and Yu-Xue Li* J. Am. Chem. Soc. , 2007, 129, 750-751.
2.Silica Gel Triggered Transformations of 3-Methylenecyclopropylmethyl Sulfonates to 3-Methylenecyclobutyl Analogues: Experimental and Computational Studies Li-Xiong Shao, Yu-Xue Li,* and Min Shi* Chem. Eur. J. 2006, Accepted.
3.Regio- and Stereoselective Coupling of Heteroaryl-Substituted Alkynes: New Insights into the Mechanism of Zirconium-Mediated Cyclodimerization of Alkynes and a Facile Route to 3-Methylenecyclobutenes Zhiquan Song, Yuxue Li, Meina Liu, Liqing Cong, and Yuanhong Liu*Organometallics 2006, 25, 5035-5044
4.Chiral Rodlike Platinum Complexes, Double Helical Chains, and Potential Asymmetric Hydrogenation Ligand Based on "Linear" Building Blocks: 1,8,9,16-Tetrahydroxytetraphenylene and 1,8,9,16 –Tetrakis (diphenylphosphino ) tetraphenylene
Peng, Hiyan et. al.; Li, Yuxue.; Wong, H. N. C.* J. Am. Chem. Soc.; 2005; 127(26); 9603-9611.
5. Theoretical Study on the Structure of Poly ((R)-3-hydroxybutanoic acid) Yuxue Li , YunDong Wu* J. Phys. Chem. A 2003, 107, 5128-5137.
6.Structures and Stabilities of C36-rings Yuxue Li, Yuanhe Huang*, Shixuan Du, Ruozhuang Liu, Carbon 40 (2002) 2255–2262.
7.Structures and Stabilities of C60-rings Yuxue Li, Yuanhe Huang*, Shixuan Du, Ruozhuang Liu, Chem. Phys. Lett., 335(2001), 524-532
8.Structures and Electronic Properties of Peanut-Shaped Dimers and Carbon Nanotubes Guo Wang, Yuxue Li, Yuanhe Huang* J. Phys. Chem. B.; 2005; 109(21); 10957-10961.

1. Design and Enantioselective Construction of Axially Chiral Naphthyl-Indole Skeletons
Hong-Hao Zhang; Cong-Shuai Wang; Can Li; Guang-Jian Mei; Yuxue Li; Feng Shi
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2017

2. Hydrogen-bonding Directed Reversal of Enantioselectivity.
Wei Zeng; Guo-Ying Chen; Yong-Gui Zhou; Yu-Xue Li
ChemInform, 2007

3. Mechanistic Understanding of the Unexpected Meta Selectivity in Copper-Catalyzed Anilide C-H Bond Arylation.
Bo Chen; Xue-Long Hou; Yu-Xue Li; Yun-Dong Wu
Journal of the American Chemical Society, 2011

4. Tempering the Reactivities of Postulated Α-Oxo Gold Carbenes Using Bidentate Ligands: Implication of Tricoordinated Gold Intermediates and the Development of an Expedient Bimolecular Assembly of 2,4-Disubstituted Oxazoles
Yingdong Luo; Kegong Ji; Yuxue Li; Liming Zhang
Journal of the American Chemical Society, 2012

5. Highly Enantioselective Iridium-Catalyzed Hydrogenation of 2-Benzylquinolines and 2-Functionalized and 2,3-Disubstituted Quinolines
Da-Wei Wang; Xiao-Bing Wang; Duo-Sheng Wang; Sheng-Mei Lu; Yong-Gui Zhou; Yu-Xue Li
ChemInform, 2009

6. Pd-catalyzed Carbonylation of Diazo Compounds at Atmospheric Pressure: a Catalytic Approach to Ketenes.
Zhenhua Zhang; Yiyang Liu; Lin Ling; Yuxue Li; Yian Dong; Mingxing Gong; Xiaokun Zhao; Yan Zhang; Jianbo Wang
Journal of the American Chemical Society, 2011

7. Efficient Access to 1,4-Benzothiazine: Palladium-Catalyzed Double C-S Bond Formation Using Na2S2O3 As Sulfurating Reagent.
Zongjun Qiao; Hui Liu; Xiao; Yana Fu; Jianpeng Wei; Yuxue Li; Xuefeng Jiang
Organic Letters, 2013

8. Highly Enantioselective [3+3] Cycloaddition of Aromatic Azomethine Imines with Cyclopropanes Directed by Π–π Stacking Interactions
You-Yun Zhou; Jun Li; Lin Ling; Sai-Hu Liao; Xiu-Li Sun; Yu-Xue Li; Li-Jia Wang; Yong Tang
Angewandte Chemie, 2012

9. A General Ligand Design for Gold Catalysis Allowing Ligand-Directed Anti-Nucleophilic Attack of Alkynes
Yanzhao Wang; Zhixun Wang; Yuxue Li; Gongde Wu; Zheng Cao; Liming Zhang
Nature Communications, 2014

10. A Scandium Terminal Imido Complex: Synthesis, Structure and DFT Studies
Erli Lu; Yuxue Li; Yaofeng Chen
CHEMICAL COMMUNICATIONS, 2010

1. 手性磷酸催化的亚胺傅-克反应和氢化反应机理的理论研究
立项时间: 2009-2011 项目经费：280000

2. CO2氢化,共聚机理的理论研究
立项时间: 2014-2017 项目经费：800000

3. 联烯化学中化学,区域,和立体选择性的理论研究
立项时间: 2008-2010 项目经费：190000