2018:
Lingli Han, Tao Liu, et al.
subimitted to Organometallics
Baoping LIng, et al
subimitted to Organometallics
114. Ce Liu, Yujie Liang, Nian Zheng, Bo-Sheng Zhang, Yuan Feng, Siwei Bi*, Yong-Min Liang*
"SN2 versus Pd(IV): Synthesis of Indolines via Palladium/Norbornene-Catalyzed Reaction of Aziridines with Aryl Iodides"
Chem. Commun. 54: 3407-3410 (2018)
113. Guojing Pei, et al
"Unveiling the Mechanisms and Secrets of Chemoselectivities in Au(I)-Catalyzed Diazo-Based Couplings with Aryl Unsaturated Aliphatic Alcohols"
Catal. Sci. Tech. in revision (2018)
（国家自然科学基金21473100资助）
112. Yuan-Ye Jiang*, Tian-Tian Liu, Rui-Xue Zhang, Zhong-Yan Xu, Xue Sun, Siwei Bi*
"Mechanism and Rate-determining Factors of Amide Bond Formation through 1,3-Acyl Transfer of in-situ Generated Mixed Anhydrides"
J. Org. Chem. 83: 2676-2685 (2018)
（国家自然科学基金21473100资助）
111. Lingjun Liu, Guojing Pei, Peng Liu, Baoping Ling, Yuxia Liu*, Siwei Bi*
"Mechanistic Unveiling into C=C Double-Bond Rotation and Origins of Regioselectivity and Products E/Z Selectivity of Pd-Catalyzed Olefinic C-H Functionalization of (E)-N-Methoxy Cinnamamide"
J. Org. Chem. 83: 2067-2076 (2018)
（国家自然科学基金21473100资助）
110. Yueyue Wang, Baoping Ling, Peng Liu*, Siwei Bi*
"A Reaction Mechanism for Gold-Catalyzed Hydroamination/Cyclization of o?Phenylendiamine and Propargylic Alcohols. A DFT Study"
Organometallics in revision (2018)
（国家自然科学基金21473100资助）
109. Ling Zhu, Yuan-Ye Jiang,* Xia Fan, Peng Liu, Bao-Ping Ling, Siwei Bi*
"Mechanism of Palladium-Catalyzed Alkylation of Aryl Halides with Alkyl Halides through C?H Activation: A Computational Study"
Organometallics accepted for publication (2018)
（国家自然科学基金21473100资助）
108. Yuan-Ye Jiang, et al.
Org. Biomol. Chem. accepted for publication (2018)
（国家自然科学基金21473100资助）
107. Yuxia Liu, et al.
"Mechanistic Exploration of CpRe(CO)3-Catalyzed Coupling of Chloromethyloxirane with CO2: Unexpected Potentials of CO Ligands"
MOLCAA in revision (2018)
（国家自然科学基金21473100资助）
106. Yuan-Ye Jiang*, Ting Yin, Ben Hu, Yu-Min Zhou, Zhong-Yan Xu, Xiaoping Li,Siwei Bi*
“Boron-Ester-Catalyzed Amidation of Carboxylic Acids with Amines: Mechanistic Rationale by Computational Study”
Chem. Asian J. accepted for publication (2018)
（国家自然科学基金21473100资助）
105. Jing Shi, Siwei Bi*, Yuan-Ye Jiang, Yuxia Liu, Baoping Ling, Xiang-Ai yuan
“A DFT mechanistic study on gold(I)-catalyzed cascade reaction of aminaloalkynes involving Petasis-Ferrier cyclizations”
J. Organomet. Chem. 864: 136-142 (2018). (invited)
（国家自然科学基金21473100资助）
104. Siwei Bi*, Peng Liu, Baoping Ling, Xiangai Yuan, Yuanye Jiang*
"Mechanism of N-to-S acyl transfer of N-(2-hydroxybenzyl) cysteine derivatives and origin of phenol acceleration effect"
Chin. Chem. Lett. http://doi.org/10.1016/j.cclet.2017.11.043 (2018). (invited)
（国家自然科学基金21473100资助）
2017:
103. Yuxia Liu, Yanan Tang, Yuan-Ye Jiang, Xiaomin Zhang, Ping Li and Siwei Bi*
“Mechanism and Origin of Et2Al(OEt)-Induced Selectivity of Nickel-Catalyzed Three-Component Coupling of One Diketene and Two Alkynes”
ACS Catalysis 7: 1886-1896 (2017). (IF: 10.614)
（国家自然科学基金21473100资助）
102. Yuan-Ye Jiang*, Ling Zhu, Yujie Liang, Xiaoping Man, Siwei Bi*
"Mechanism of Amide Bond Formation from Carboxylic Acids and Amines Promoted by 9-Silafluorenyl Dichloride Derivatives"
J. Org. Chem. 82 (17): 9087–9096 (2017)
（国家自然科学基金21473100资助）
101. Yuan-Ye Jiang,* Chen Wang, Yujie Liang, Xiaoping Man, Siwei Bi*, Yao Fu*
“A Ligand-Dissociation-Involved Mechanism in Amide Formation of Monofluoroacylboronates with Hydroxylamines”
J. Org. Chem. 82 (2): 1064–1072 (2017)
（国家自然科学基金21473100资助）
100. Xiaomin Zhang, Yuxia Liu,* Guang Chen, Xiaoping Li and Siwei Bi*
“Theoretical Insight into C(sp3)-F Bond Activations and Origins of Chemo- and Regioselectivities of “Tunable” Nickel-Mediated/Catalyzed Couplings of 2-Trifluoromethyl-1-alkenes with Alkynes”
Organometallics 36(19): 3739-3749 (2017)
（国家自然科学基金21473100资助）
99. Xiaoping Man, Yuan-Ye Jiang, Yuxia Liu and Siwei Bi*
“Theoretical Study on Platinum-Catalyzed Domino Reaction of Benziodoxole and Pyrrole Homopropargylic Ethers”
Organometallics 36(15): 2845-2852 (2017)
（国家自然科学基金21473100资助）
98. Yujie Liang, Siwei Bi*, Yuan-Ye Jiang and Yuxia Liu
“Mechanism of Pd-Catalyzed Acylation/Alkenylation of Aryl Iodide: A DFT Study”
Org. Biomol. Chem. 15: 6147-6156 (2017)
（国家自然科学基金21473100资助）
97. Yan Zhao, Shengli Zou, Yuan-Ye Jiang, Siwei Bi*
"Theoretical study for the Cl-initiated atmospheric oxidation of methyl isopropenyl ketone"
RSC advances 7: 52801-52811 (2017)
（国家自然科学基金21473100资助）
96 Yuan-Ye Jiang*, Ling Zhu , Xiaoping Man, Yujie Liang and Siwei Bi*
“Mechanism of Trifluoroacetic-Acid-Promoted N-to-S Acyl Transfer of Enamides”
Tetrahedron 73:4380-4386 (2017).
（国家自然科学基金21473100资助）
95. Lingjun Liu, Yuxia Liu,* Baoping Ling and Siwei Bi*
”Mechanistic investigation into Et3N C-H activation and chemoselectivity by Pd-Catalyzed intramolecular heck reaction of N-Vinylacetamides”
J. Organomet. Chem. 827: 56-66 (2017).
（国家自然科学基金21473100资助）
94. Chiming Wang, Xin Chen, Dongdong Qi*, Siwei Bi*, Jianzhuang Jiang*.
”Unraveling the formation mechanism of subphthalocyanine. Density functional theory studies”
Inorg. Chem. Commun. 85: 9-15 (2017).
2016:
93. Tao Liu, Shumin Han, Yaping Li, Siwei Bi*
”Theoretical Insight into the Mechanisms and Regioselectivity of [4 + 3] and [4 + 1] Annulations of Enals with Azoalkenes Catalyzed by N?Heterocyclic Carbenes”
J. Org. Chem. 81: 9775-9784 (2016).
（国家自然科学基金21473100资助）
92. Yeqing Duan, Yuxia Liu, Siwei Bi*, Baoping Ling, Yuan-Ye Jiang, Peng Liu
“Theoretical Study on Gold-Catalyzed Cyclization of 2-Alkynyl-N-Propargylanilines and Rationalization of Kinetic Experimental Phenomena”
J. Org. Chem. 81: 9381-9388 (2016).
（国家自然科学基金21473100资助）
91. Tao Liu, Siwei Bi*
“Impact of Ligand and Silane on the Regioselectivity in Catalytic Aldehyde?Alkyne Reductive Couplings: A Theoretical Study”
Organometallics 35(8): 1114-1124 (2016).
（国家自然科学基金21473100资助）
90. Yuan-Ye Jiang,* Xiaoping Man & Siwei Bi *
”Advances in Theoretical Study on Transition-Metal-Catalyzed C?H Activation”
Sci China Chem 59(11): 1448-1466 (2016). (an invited review)
（国家自然科学基金21473100资助）
89. Daoshan Yang, Yuxia, Liu, Pengfei Sun, Ning Zhang, Wei Wei, Mingyang, Sun, Guang Chen, Siwei Bi, and Hua Wang*
“An Efficient Route to Regioselective Functionalization of Benzo[b]thiophenes via Palladium-Catalyzed Decarboxylative Heck Coupling Reactions: Insights from Experiment and Computation”
Org. Biomol. Chem. 14: 895-904 (2016).
（国家自然科学基金 21473100资助）
88. Congcong Liu, Yuxia Liu,* Yanan Tang, Haosheng Liang and Siwei Bi*
“Mechanisms and Origins of Switchable Regioselectivity of FeBr3-Catalyzed [1,2]-Aryl and [1,2]-Alkyl Shift of α-Aryl Aldehydes”
Org. Biomol. Chem. 14: 2522-2536 (2016).
（国家自然科学基金21173126, 21473100资助）
87. Haosheng Liang, Siwei Bi,* Yuxia Liu, Ya-nan Tang and Congcong Liu
“Theoretical Study on Au(I)-Catalyzed [2+2+2] Cycloadditions of Ynamides with Two Discrete Nitriles”
Org. Biomol. Chem. 14: 2637-2644 (2016).
（国家自然科学基金21173126, 21473100资助）
86. Yanan Tang, Siwei Bi*, Yuxia Liu, Congcong Liu, Haosheng Liang, Baoping Ling
“Theoretical Study on Pd-Catalyzed Reaction of Aryl Iodide with Unsymmetrical Alkyne”
J. Organomet. Chem. 803: 134-141 (2016).
（国家自然科学基金21173126, 21473100资助）
85. Xiangai Yuan, Wenmin Wang, Ziqi Tian, Siwei Bi*, Jing Ma*
“Electron-Donating Groups and High Ring Strain Promoted Ring Opening of Methylenecyclopropanes Catalyzed by Rhodium and Iridium Complexes”
J. Organomet. Chem. 811: 29-39 (2016).
（国家自然科学基金21473100资助）
84. Baoping Ling*, Yuxia Liu, Xiaoping Li, Zhiguo Wang, Siwei Bi*
“Identification of the active site of human mitochondrial malonyl-coenzyme A decarboxylase: a combined computational study”
Proteins 84: 792-802 (2016).
（国家自然科学基金21173126, 21473100资助）
83. Baoping Ling*, Xueyuan Yan, Min Sun, Siwei Bi*
“Theoretical investigations on the interactions of glucokinase regulatory protein with fructose phosphates”
Comput. Bio. Chem. 60: 21–31 (2016)
（国家自然科学基金21173126, 21473100资助）
2015:
82. Tao Liu, Lingli Han, Shumin Han, Siwei Bi*
“Theoretical Investigation on Rh(I)-Catalyzed Cycloisomerizations of 4-Allenal Species with Linked Alkyne: Ketone vs Alcohol Products”
Organometallics, 34: 280-288 (2015).
（国家自然科学基金21173126, 21473100资助）
81. Yuxia Liu, Xu Yang, Lingjun Liu, Hongliang Wang, and Siwei Bi*
“Mechanistic insight into water-modulated cycloisomerization of enynyl esters using an Au(I) catalyst”
Dalton Trans. 44, 5354–5363 (2015).
（国家自然科学基金21173126, 21473100资助）
80. Tao Liu, Shu-Min Han, Lu Wang, Xiang-Yang Cui, Chong-Yang Du, Ling-Li Han, Siwei Bi*
“Theoretical investigation on the chemoselective N-heterocyclic carbene-catalyzed cross-benzoin reactions”
Org. Biomol. Chem. 13: 3654-3661 (2015).
（国家自然科学基金21173126, 21473100资助）
79. Weirong Wu, Yuxia Liu* and Siwei Bi*
“Mechanistic insight into conjugated N–N bond cleavage by Rh(III)-catalyzed redox-neutral C–H activation of pyrazolones”
Org. Biomol. Chem. 13: 8251–8260 (2015).
（国家自然科学基金21173126, 21473100资助）
78. Weirong Wu, Siwei Bi,* Yuxia Liu, Yanan Tang, Bingwen Li
“Insight into Pd-catalyzed branching cyclizations of enediyne-imides towards furo[2,3-b]pyridines: a DFT study”
Org. Biomol. Chem. 13: 11539–11549 (2015).
（国家自然科学基金21173126, 21473100资助）
77. Jing Yan, Siwei Bi*, Dongju Zhang*, Chengbu Liu
“Theoretical description for the Rh(I)-catalyzed borylation mechanism of a typical aryl cyanide”
J. Organomet. Chem. 791:198-203 (2015).
2014:
76. Hongliang Wang, Xu Yang, Yuxia Liu*, Siwei Bi*.
“Theoretical Studies on a New Class of C-C Bond Formation: Pd-Catalyzed Reactions of a-Diazocarbonyl Compounds with Allylic Esters”
Organometallics, 33: 1404-1415 (2014).
（国家自然科学基金21173126资助）
75. Bingwen Li, Siwei Bi*, Yuxia Liu, Baoping Ling, Ping Li
"The Role of Acetate and Water Played in the Water-Assisted Pd(OAc)2-Catalyzed Cross-Coupling of Alkenes with N-Tosylhydrazones: A DFT study"
Organometallics, 33: 3453-3463 (2014).
（国家自然科学基金21173126资助）
74. Yi Zhao, Yuxia Liu, Siwei Bi*, Yongjun Liu*.
“Theoretical Investigation on the Regioselectivity of Ni(COD)2-Catalyzed [2+2+2] Cycloaddition of Unsymmetric Diynes and CO2”
J. Organomet. Chem. 758: 45-54 (2014).
（国家自然科学基金21173126资助）
73. Yuxia Liu, Guang Chen, Hongliang Wang, Siwei Bi* and Dongju Zhang*
”Theoretical Investigation of the Controlled Metathesis Reactions of Methylruthenium(II) Complexes with Terminal Acetylenes”
Eur. Inorg. Chem. (15): 2502-2511 (2014).
（国家自然科学基金21173126资助）
72. Siwei Bi*, Hongliang Wang, Yuxia Liu, Xu Yang
”Understanding the reactions of aryl iodides with alkynesto give new C-C and C-I bonds: a DFT study”
Curr. Org. Chem. 18(12): 1661-1671 (2014).
（国家自然科学基金21173126资助）
71. Zhang, Linlin; *Zhu, Wancheng; Zhang, Heng; Bi, Siwei; Zhang, Qiang
Hydrothermal-thermal conversion synthesis of hierarchical porous MgO microrods as efficient adsorbents for lead(II) and chromium(VI) removal
RSC Advances, 4(58), pp 30542-30550, (2014).
70. Baoping Ling,?Siwei Bi, Min Sun, Zhihong Jing, Xiaoping Li, Rui Zhang
”Molecular dynamics simulations of mutated Mycobacterium tuberculosis l-alanine dehydrogenase to illuminate the role of key residues”
J. Mol. Graph. Mod. 50: 61–70 (2014).
2013:
69. Yuxia Liu, Dongju Zhang,* Siwei Bi, Chengbu Liu.
“Theoretical investigation on Pt(II)- and Au(I)-mediated cycloisomerizations of propargylic 3-indoleacetate: [3 + 2]- versus [2 + 2]-cycloaddition products”
Org. Biomol. Chem. 11: 336-343 (2013)
（国家自然科学基金21173126资助）
68. Yi Zhao, Yuxia Liu, Siwei Bi*, Yongjun Liu*
“Theoretical study on copper-catalyzed reaction of hydrosilane, alkyne and carbon dioxide: A hydrocarboxylation or a hydrosilylation process ?”
J. Organomet. Chem. 745-746: 166-172 (2013)
（国家自然科学基金21173126资助）
67. Baoping Ling*, Min Sun, Siwei Bi, Zhihong Jing, Zhiguo Wang
“Molecular dynamics simulations of isoleucine-release pathway in GAFdomain of N-CodY from Bacillus Subtilis”
J. Mol. Graph. Mod. 44: 232–240 (2013)。
66. *Li, Ping; Wang, Weihua; Sun, Qiao; Li, Zhen; Du, Aijun; Bi, Siwei; Zhao, Yan
Insights into the Mechanism of the Reaction between Tetrachloro-p-Benzoquinone and Hydrogen Peroxide and their Implications in the Catalytic Role of Water Molecules in Producing the Hydroxyl Radial
ChemPhysChem, 14(12), pp 2737-2743, 2013/8/26.
（国家自然科学基金21173126资助）
65. *Li, Ping; Wang, Weihua; Bi, Siwei; Sun, Haitao
Theoretical studies on the interaction mechanisms between tetrachloro-p-benzoquinone and hydrogen peroxide
Structural Chemistry, 24(4), pp 1253-1264, 2013/8.
2012:
64. Siwei Bi*, Jiayong Wang, Lingjun Liu, Ping Li and Zhenyang Lin*.
“Mechanism of the MeReO3-catalyzed Deoxygenation of Epoxides”
Organometallics, 31: 6139-6147 (2012). （国家自然科学基金21173126资助）
63. Yuxia Liu, Dongju Zhang*, Siwei Bi, and Chengbu Liu
”Theoretical Insight into PtCl2-Catalyzed Isomerization of Cyclopropenes to Allenes”
Organometallics, 31: 4769-4778 (2012). （国家自然科学基金21173126资助）
62. Yuxia Liu, Dongju Zhang*, Siwei Bi, and Chengbu Liu
”Theoretical Insight into the Mechanism of CO Inserting into the N?H Bond of the Iron(II) Amido Complex (dmpe)2Fe(H)(NH2): An Unusual Self-Promoted Reaction”
Organometallics, 31: 365-371 (2012). （国家自然科学基金21173126资助）
61. Lingjun Liu, Jing Sun, Yuxia Liu, Ping Li, Siwei Bi*
“Theoretical Study on Cu-catalyzed Coupling of Thiol esters with Organostannane”
J. Phyc. Chem. A, 116: 11736-11744 (2012). （国家自然科学基金21173126资助）
60. Siwei Bi*, Junfeng Zhao, Wei Fan And Ping Li
”A DFT Study of CO Migratory Insertion Reactions with a New Type Group 10 Metal-Alkyl and Metal-Alkoxide Bonds”
J. Theo. Comput. Chem. 11(1): 1-17 (2012).
59. Baoping Ling, Min Sun, Siwei Bi, Zhihong Jing, Yongjun Liu*.
”Molecular dynamics simulations of the coenzyme induced conformational changes of Mycobacterium tuberculosis l-alanine dehydrogenase”
J. Mol. Graph. Model., 35: 1-10 (2012). （国家自然科学基金21173126资助）
58. 刘凌君，毕思玮*，袁相爱 凌宝萍 孙海涛 李平
”异腈化合物插入到配合物CpW(NO)(n-C5H11)(η3-CH2CHCHMe)金属-碳键的反应机理”
无机化学学报 (3): 551-559 (2012) （国家自然科学基金21173126资助）
57. Weihua Wang, Zhen Li, Qiao Sun, Aijun Du, Yunling Li, Jing Wang, Siwei Bi, Ping Li*
“Insights into the nature of the coupling interactions between uracil corrosion inhibitors and copper: A DFT and molecular dynamics study”
Corrosion Science, 61: 101-110 (2012) （国家自然科学基金21173126资助）
56. Huiqing Ma, Shihai Yan*, Linlin Bai, Siwei Bi*
“Water-Assisted Proton Transfer of Cyanuric Acid“
J. Comput. Sci. & Eng. 1: 8-25 (2012) （国家自然科学基金21173126资助）
2011:
55. Ping Li*, Zhiying Ma, Weihua Wang, Yazhou Zhai, Haitao Sun, Siwei Bi and Yuxiang Bu*
”Theoretical studies on the coupling interactions in H2SO4 
HOO 
(H2O)n (n = 0–2) clusters: toward understanding the role of water molecules in the uptake of HOO radical by sulfuric acid aerosols”
Phys. Chem. Chem. Phys., 13: 941-953 (2011),
54. Min Sun, Ning Zheng, Lingjun Liu, Ping Li, Siwei Bi*
"A DFT study on CO insertion and C-C reductive elimination involved in the carbonylation of metallacyclic zirconacenes"
J. Theo. Comput. Chem. 10(1): 9-17 (2011).
53. 王家勇，毕思玮*，赵俊凤*
“(Cl-nacnac)Pt(H)与端炔的反应机理”
物理化学学报 27(3): 571-576 (2011).
52. Linlin Bai, Shihai Yan,* Huiqing Ma, Siwei Bi *
”Theoretical Investigation on Proton Transfer Mechanism of Hydrated Melamine”
Comput. Theor. Chem. 964(1-3): 218-233 (2011).
51. Ping Li*, Zhiying Ma, Weihua Wang*, Rui Song, Yazhou Zhai, Siwei Bi, Haitao Sun, Yuxiang Bu*
”Theoretical studies on the electron capture properties of H2SO4…HOO? complex and implications for the alternative source of the formation of HOOH”
Phys. Chem. Chem. Phys, 13: 5931-5939 (2011).
50. Chunling Zhang, Yujun Wang*, Siwei Bi, and Guangsheng Luo
”Preparation of Mesoporous ZnO Microspheres through a Membrane-Dispersion Microstructured Reactor and a Hydrothermal Treatment”
Ind. Eng. Chem. Res., 50 (23): 13355–13361 (2011).
2010:
49. Lingjun Liu, Siwei Bi*, Min Sun, Xiangai Yuan, Ping Li
"Bonging features and reaction mechanism of the oxidation of 2-propanol by Cp*Ir amido complex"
J. Theo. Comput. Chem. 9(1): 99-107 (2010).
48. Xiangai Yuan, Siwei Bi*, Yangjun Ding, Lingjun Liu, Sunmin, Dongdong Dong.
A DFT study on the effect of hydrogen bonding on the reaction of a μ-benzoquinone diruthenium complex with acetylene
J. Organomet. Chem., 695(4): 552-557 (2010).
47. 董东栋，郑宁，李海霞，范伟，曹向辉，毕思玮*
“CpCo(CO)2与乙炔的反应机理及乙炔插入时的区位选择性研究”
曲阜师范大学学报 36 (1): 78-83 (2010).
46. 赵义，董东栋，毕思玮*
“CpRu(PH3)2SH与HNCS乙炔的模型化反应机理理论探讨”
物理化学学报 26(3): 745-750 (2010).
45. Li P*, Ma ZY, Wang WH, Shen ZT, Bi SW, Sun HT, Bu YX.
”Coupling interactions between sulfurous acid and the hydroperoxyl radical and implications for the formation of highly stable intermediates”
ChemPhysChem, 11(3): 696-705 (2010).
44. Xiangai Yuan, Siwei Bi*, Yangjun Ding, Lingjun Liu, Min Sun.
"DFT Study of Alkene Hydrogenation Catalyzed by Rh(acac)(CO)2"
J. Organomet. Chem., 695(10-11): 1576-1582, (2010).
43. Xiangai Yuan, Siwei Bi*, Lingjun Liu, Min Sun, Jiayong Wang
"Theoretical Study on Ligand Exchange Reaction Mechanisms of Iron(IV) Complexes with Two Different Group 14 Element Ligands, Cp(CO)FeH(EEt3)(E'Et3) with (HEEt3) (E, E' = Si, Ge, Sn)"
J. Organomet. Chem., 695(12-13): 1682-1687 (2010).
42. Ping Li*, Zhitao Shen, Weihua Wang, Zhiying Ma, Siwei Bi, Haitao Sun and Yuxiang Bu*
”The capture of H and OH radicals by vitamin C and implications for the new source for the formation of the anion free radical”
Phys. Chem. Chem. Phys., 12: 5256 (2010)
41. Yuxia Liu, Dongju Zhang*, and Siwei Bi
”Theoretical Investigation on the Isomerization Reaction of 4-Phenyl-hexa-1,5-enyne Catalyzed by Homogeneous Au Catalysts”
J. Phys. Chem. A, , 114 (49): 12893–12899 (2010)
40. Yujun Wang*, Chunling Zhang, Siwei Bi, Guangsheng Luo
“Preparation of ZnO nanoparticles using the direct precipitation method in a membrane dispersion micro-structured reactor”
Powder Technology, 202(1-3): 130-136 (2010).
2009:
孔德生，吕文华，冯媛媛，毕思玮
“DSA电极电催化性能研究进展及尚待深入探究的几个问题”
化学进展, 21(6): 1107-1117 (2009).
Lingjun Liu, Siwei Bi*, Min Sun, Xiangai Yuan, Ning Zheng, Ping Li
"Mechanistic investigation on hydrogenation and hydrosilylation of ethylene catalyzed by rhenium nitrosyl complex"
J. Organomet. Chem., 694(20): 3343-3348 (2009).
Siwei Bi*, Yuxia Liu, Guan Chen, Lisheng Zhang, Min Sun, Ping Li
"Theoretical investigation on possible mechanisms and regioselectivity for formation of (h3-siloxyallyl)tungsten complexes "
J. Organomet. Chem., 694(20): 3456-3461 (2009).
Li P*, Wang WH, Bi SW, Song R, Bu YX.
“Theoretical studies of the proton transfer behaviors in molecular complexes analogous to catalytic triad of serine protease: toward understanding the existence and significance of the low-barrier hydrogen-bond in enzymatic catalysis”
Science in China Series B: Chemistry, 52(2): 131-136 (2009).
赵晓冉, 毕璇璇，孔晓健，谢清明，赵燕云，毕思玮*
“CpCl(PH3)Os(HC≡CH) 络合物中的炔基配体异构化的理论研究”
曲阜师范大学学报 34(3): 79-84 (2008).
Siwei Bi*, Qingming Xie, Xiaoran Zhao, Yanyun Zhao, Xiaojian Kong.
“Theoretical Investigation on the Mechanisms of Transfer Hydrogenation of Ketones Catalyzed by Iridium Complexes”.
J. Organomet. Chem., 693(4): 633-638 (2008).
Siwei Bi*, Yanyun Zhao, Xiaojian Kong, Xiaoran Zhao, Qingming Xie.
“Bonding analysis and the mechanisms on the ring-opening of alkoxy-bridged bis(silylene) transition-metal complexes toward MeOH”.
J. Organomet. Chem., 693(4): 639-645 (2008).
Ibraheem A. I. Mkhalid, R. Benjamin Coapes, S. Natasha Edes, David N. Coventry, Fabio E. S. Souza, Rhodri Ll. Thomas, Jonathan J. Hall, Si-Wei Bi, Zhenyang Lin* and Todd B. Marder*.
“Rhodium catalysed dehydrogenative borylation of alkenes: Vinylboronates via C–H activation”.
Dalton Trans., 2008(8) 1055-1064 (2008). (IF: 3.212)
Siwei Bi*, Xiaojian Kong, Yanyun Zhao, Xiaoran Zhao, Qingming Xie.
”Detailed mechanisms on insertion of cis-2-butene into the Zr-H bond of Cp2ZrH2: a DFT study”.
J. Organomet. Chem., 693(11): 2052-2060 (2008).
李平，王卫华，毕思玮，宋蕊，步宇翔*
“丝氨酸蛋白酶催化三聚体类似物中质子转移的理论研究—低垒氢键在酶催化中存在的可能性及其意义”
中国科学 B 辑:化学, 38 (11): 976-980 (2008).
Xiaojian Kong, Siwei Bi*, Xiaoran Zhao, Qingming Xie, Yanyun Zhao.
“Particular mechanisms on insertion of ethylene into Zr-H bond of Cp2ZrH2: A DFT study”.
J. Theo. Comput. Chem. 7(5): 933-941 (2008).
Yanyun Zhao, Xueli Cheng, Xuanxuan Bi, Siwei Bi
"DFT study on C–C bond cleavage of nitriles by a silyl(silylene)iron complex".
J. Mol. Struct. (Theochem). 869(1-3): 59-66 (2008).
Siwei Bi*, Shufen Zhu, Zhenwei Zhang.
“Mechanisms of H2, H2C=CH2, and O=CH2 Insertion into Cp2Zr(h2-SiMe2=NtBu)(PMe3)”.
Eur. J. Inorg. Chem., 2007(14): 2046-2054 (2007).
Siwei Bi*, Shufen Zhu, Zhenwei Zhang, Zhaodong Yuan.
“Reaction mechanisms of Cp-containing silene complexes toward H2: A DFT study ”.
J. Organomet. Chem., 692(16): 3454-3460 (2007).
赵斌，毕思玮，尤进茂.
“大学本科化学实验创新教学模式的构建与实践”
化学教育，(4): 52-53 (2007).
丁养军，张振伟，朱淑芬，毕思玮*.
“CpRu(PPh3)2SSiiPr3与SCNR (R= Ph, 1-Naphth) 反应的结构、成键与机理理论研究”.
化学学报，65(10): 943-949 (2007).
赵斌，毕思玮，尤进茂。
“化学实验创新教学模式的构建与实践”.
高等师范院校化学教学改革研究（会议论文）, 252－255，(2006.7).
陕西师范大学化学与材料科学学院 编
毕思玮，赵斌，陈光，康淑敏。
“高校双语教学探讨”.
高等师范院校化学教学改革研究（会议论文）, 61－64，(2006.7).
陕西师范大学化学与材料科学学院 编
赵义，王宾，朱秀芳，毕思玮*.
“[Ru(η5-C9H7){κ3(P,C,C)-PPh2(CH2CHCH2)}(PPh3)][PF6]异构化机制理论研究”.
曲阜师范大学学报, 32(2): 76-80 (2006)
Xiufang Zhu, Bin Zhao, Bin Wang, Yi Zhao, Siwei Bi*.
“Theoretical study on three-membered silametallacycles toward MeOH: mechanisms on formation of ring-opening products”.
Chem. Phys. Lett., 422(1-3): 6-10 (2006).
Siwei Bi*, Bin Wang, Yi Zhao, Zhenwei Zhang, Shufen Zhu.
“Theoretical study on reaction of [(Ind) Rh(CO)2Me]BF4 with nbd”.
Chem. Phys. Lett., 426(1-3): 192–196 (2006).
Siwei Bi*, Zhenwei Zhang, Shufen Zhu.
“Oxidative Addition of Methane and Benzene C-H Bonds to Rhodium Center: a DFT Study”.
Chem. Phys. Lett., 431(4-6): 385–389 (2006).
Si-Wei Bi*, Yi Zhao, Bin Wang, Xiu-Fang Zhu.
“Theoretical study on the interconversion between two isomers of a Ru complex containing a hemilabile hybrid ligand”.
J. Theo. Comput. Chem. 5(4): 693-705 (2006).
毕思玮*，王宾，高一箴.
“［Cp*FRh(GO)2Me］BF4和二环庚二烯的反应机理研究”.
无机化学学报，22(1): 13-19 (2006).
Siwei Bi, Alireza Ariafard, Guochen Jia and Zhenyang Lin*.
"Isomerism of Transition Metal Cp-containing Allyl Complexes".
Organometallics, 24(4): 680-686 (2005).
Mak-Shuen, Cheung, Hoi-Shan Chan, Siwei Bi, Zhenyang Lin*, and Zuowei Xie*.
“Fun, ctional Sidearm Promoted Electron-Transfer Reactions: A New Route to Metallacarbora, nes Incorporating the h7-arachn, o-Carboranyl Ligands”.
Organometallics, 24(18): 4333-4336 (2005).
Alireza Ariafard, Siwei Bi, , and Zhenyang Lin*.
“Mechanism of Endo-Exo Interconversion in h3-Allyl Cp Complexes: A Longstanding Unresolved Issue”.
Organometallics, 24(10): 2241-2244 (2005).
You-Min Sun, Cheng-Bu Liu*, Xian-Jie Lin and Si-Wei Bi.
“Theoretical study on the magneto-structural correlation in imidazolate-bridged Cu(II) binuclear complexes”.
New J. Chem., 28(2): 270-274 (2004).
Siwei Bi and Chengbu Liu*.
“Theoretical study on magnetic coupling interaction in terephthalato-bridged Ni(II) binuclear systems”.
Int. J. Quantum Chem., 97(3): 802-807 (2004).
Xianghua Yu, Siwei Bi, Ilia A. Guzei, Zhenyang Lin*, Zi-Ling Xue*.
"Zirconium, Hafnium nd Tantalum Amide Silyl Complexes. Their Preparation and Conversion to etallaheterocyclic Complexes via Hydrogen Abstraction by Silyl Ligands".
Inorg. Chem., 43(22): 7111-7119 (2004).
Peng Xue, Siwei Bi, Herman H. Y. Sung, Ian D. Williams, Zhenyang Lin* and Guochen Jia*.
“Isomerism of ［Ru(h3-allyl)Cl(CO)(PPh3)2］".
Organometallics, 23(20): 4735-4743 (2004).
Siwei Bi, Zhenyang Lin* and Richard F. Jordan*.
"Theoretical investigation of C-H/olefin oupling catalyzed by Zr(IV) complexes".
Organometallics, 23(21): 4882-4890 (2004).
Dongju Zhang, Chengbu Liu*, Siwei Bi and Shiling Yuan.
“A comprehensive the, oretical study on the reaction of Sc+ with CnH2n+2 (n=1-3) : structure, mechanism and potential-energy surface”.
Chem. Eur. J., 9(2): 484-501 (2003).
Dongju Zhang, Chengbu Liu* and Siwei Bi.
“Density functional studies of the reactions of lanthanide monocations with fluoromethane: C-F bond activation and electron-transfer reactivity”.
J. Phys. Chem. A, 106(16): 4153-4157 (2002).
Siwei Bi, Chengbu Liu* and Haiquan Hu.
“Theoretical study on magneto-structural correlation in unsymmetrical oxamidocopper(II) complexes”.
J. Phys. Chem. B, 106 (42): 10786-10792 (2002).
Siwei Bi, Chengbu Liu*, Haiquan Hu and Changqiaio Zhang.
“Structural modeling and magnetostructural correlations for heterobinuclear Cu(II)-Ni(II) complex”.
Int. J. Quantum Chem., 88(3): 347 (2002).
毕思玮，刘成卜*.
“以N-N基团为单桥的双核Cu(II) 体系磁-结构关联的理论研究”.
化学学报, 60 (8): 1390 (2002).
Siwei Bi, Chengbu Liu* and Changqiaio Zhang.
“Theoretical study on magnetic coupling interaction for Cu(II) binuclear systems with extended bridging groups”.
Chem. Phys. Lett., 350(5-6): 551-557 (2001).
