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2.Regio- and Stereoselective Synthesis of 1,1-Diborylalkenes viaBrønsted Base-Catalyzed Mixed Diboration of Alkynyl Estersand Amides with BpinBdan, Eur. J. Org. Chem., 2020, 1941-1946.    

3.Mechanism and Regioselectivity of 1,3-DipolarCycloaddition of Nitrile Oxides to 3-Methylene Oxindole: ADensity Functional Theory Study, ChemistrySelect, 2020, 5, 8421–8428.    

4.铑催化去对称氢酰化机制理论研究, 中国科学：化学,2019, 49, 1094-1103.    

5.Counterion effect and directing group effect in Rh-mediated CeH bond activation processes: A theoretical study. J. Organomet. Chem. 2018, 864, 148-153.  

6.Bond dissociation energy controlled σ-bond metathesis in alkaline-earth-metal hydride dehydrocoupling of amines and boranes: a theoretical study, Inorg. Chem. Front.2017, 4, 1813-1820.    

7.Ni(0)催化炔醛偶联反应中配体作用的理论研究, 中国科学：化学,2017, 67: 341-349.  

8.Mechanism of Rhodium-Catalyzed Formyl Activation: A Computational Study. J. Org. Chem., 2016, 81 (6), 2320–2326.  

9.Mechanism of Ruthenium-Catalyzed Direct Arylation of C-H bonds in Aromatic Amides: A Computational Study. Organometallics, 2016，35(10)，1440-1445. (§：equal contribution).  

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11.Revealing the mechanism of Rh(I)-catalyzed hydroformylation of 4-pyridylethene derivatives: DFT study. Int. J. Quan. Chem.2006, 106(8), 1844-1852.    

12.The carbonyl insertion reaction, of ethylCo(CO)(n)(PH3)(4-n) and vinylCo(CO)(n)(PH3)(4-n): A detailed DFT study. J. Mol. Struc. Theochem. 2006, 763(1-3), 21-26.

13.A theoretical study on cherno- and regioselective Rh-catalyzed hydroformylation and hydrogenation of propyne. J. Mol. Struc. Theochem. 2006, 763(1-3), 75-81.  

14.Quantum Chemical Investigation of Solvent Effects on Hydroformylation Reaction. Acta Phys-chim Sin.2004, 20(12), 1404-1410.    

15.Quantum investigation on the mechanism of isomerization of 1-butylene catalyzed by Rh-complex. J. Mol. Struc. Theochem. 2005, 731(1-3), 139-147.  

16.Computational investigation of enantio- and regioselectivity of rhodium-catalyzed asymmetric hydroformylation of vinyl formate with CHIRAPHOS-type ligand. Int. J. Quan. Chem.2005, 105(2), 108-123.    

17.A comparative theoretical study on CO insertion into Rh-C bond. J. Mol. Struc. Theochem. 2005, 730(1-3), 177-183.  

18.Computational experiment on hydroformylation and hydrogenation of ethyne catalyzed by Rh complex: a competitive study.J. Mol. Struc. Theochem. 2005, 714(2-3), 179-188.    

19.Computational experiment on hydroformylation and hydrogenation of propenal catalyzed by Rh complex: a competitive study. J. Mol. Struc. Theochem. 2005, 714(1), 61-72.