1995.09-1998.07， 山东大学，理论化学所，硕士研究生 1998.09-2002.08， 山东大学，理论化学所，博士研究生 2002.08-2005.08， 香港城市大学，物理与材料科学系，研究员 2000.09，山东大学化学与化工学院，破格副教授 2004.09，山东大学化学与化工学院，破格教授 2006.09，山东大学化学与化工学院，博士生导师

长期从事量子化学和理论与计算化学的应用研究，致力于凝练化学、材料、环境等领域的关键科学问题，用理论化学方法从微观层次上探讨一系列宏观现象的微观本质，阐明化学反应的分子机制，解释、论证和预测相关的实验现象。 近期研究方向： 1. 功能性离子液体的结构与性能 2. 金属有机催化 3. 生物质能源转化

211. Yuxia Liu, Guojing Pei, Jiayong Wang, Lingjun Liu, Dongju Zhang, Siwei Bi Mechanistic exploration of CpRe(CO)3-catalyzed coupling of chloromethyloxirane with CO2: Unexpected potentials of CO ligands Mol. Catal. 2018, 458, 25–32. 210. JingYan, Chengbu Liu，andDongju Zhang* Theoreticalinsight into the mechanism, regioselectivity, and substituent group effect ofRh-catalyzed synthesis of 1,2-benzothiazines from NH-sulfoximines and diazocompounds Org. Biomol. Chem., 2018, 16, 5321-5331. 209. Yanhong Liu, Yiying Yang, Rongxiu Zhu,* Chengbu Liu, and Dongju Zhang* Dual Role of Gold(I) Complex in Photosensitizer-Free Visible Light-Mediated Gold-Catalyzed 1,2-Difunctionalization of Alkynes: A DFT Study Chem. Eur. J. 2018, 24, 14119-14126. 208. Yiying Yang, Jinghua Li, Rongxiu Zhu,* Chengbu Liu, and Dongju Zhang* Theoretical Insight into Ligand- and Counterion-Controlled Regiodivergent Reactivity in Synthesis of Borylated Furans: 1,2?H vs 1,2?B Migratio ACS Catal. 2018, 8, 9252-9261. 207. Yiying Yang, Yanhong Liu, Pingli Lv, Rongxiu Zhu,*, Chengbu Liu, and Dongju Zhang* Theoretical Insight into the Mechansim and Origin of Ligand-Controlled Regioselectivity in Homogenous Gold-Catalyzed Intramolecular Hydroarylation of Alkynes J. Org. Chem. 2018, 83, 2763-2772. 206. Hongliang Wang, Chengbu Liu, Dongju Zhang* Mechanistic study on the Rh(III)-catalyzed synthesis of indolines via selective O-atom transfer of arylnitrones: Origins of the regioselectivity and the improved yield with pivalic acid additive J Organomet Chem 2018, 854, 15-26. 205. Yaru Jing, Rongxiu Zhu, Chengbu Liu, and Dongju Zhang* Theoretical Elucidation of the Mechanism and Kinetic Experimental Phenomena on the Esterification of α-Tocopherol with Succinic Anhydride: Catalysis of a Histidine Derivative vs an Imidazolium-Based Ionic Liquid J. Org. Chem. 2017, 82,12267-12275. 204. Jingjing Li, Yaru Jing,Chengbu Liu and Dongju Zhang* A theoretical elucidation: why does a SO3H-functionalized imidazolium-based ionic liquid catalyze the conversion of 5-hydroxymethylfurfural to levulinic acid? New J. Chem. 2017, 41, 8714-8720 203. Hongliang Wang, Chengbu Liu, Dongju Zhang* Decisive effects of solvent and substituent on the reactivity of Ru-catalyzed hydrogenation of ethyl benzoate to benzyl alcohol and ethanol: A DFT study Mol. Catal. 2017, 440, 120–132. 202. Youtao Zhu, Jing Yan, Chengbu Liu,Dongju Zhang* Modeling interactions between a b-O-4 type lignin model compound and 1-allyl-3-methylimidazolium chloride ionic liquid Biopolymers, 2017, 107, e23022. 201. Mengmeng Dong, Jun Gao, Chengbu Liu, and Dongju Zhang* DFT Study on the Formation Mechanism of Normal and Abnormal N-Heterocyclic Carbene?Carbon Dioxide Adducts from the Reaction of an Imidazolium-Based Ionic Liquid with CO2 J. Phys. Chem. B 2017,121,10276-10284. 200. Xueli Mu, Chengbu Liu*, and Dongju Zhang* How and why a [Bu4P][Im]/CO2 system efficiently catalyzes the hydration of propargylic alcohols to α-hydroxy ketones: electrostatically controlled reactivity Catal. Sci. Technol. 2017, 7,6080-6091. 199. Yaru Jing, Jun Gao, Chengbu Liu, and Dongju Zhang* Theoretical Insight into the Conversion Mechanism of Glucose to Fructose Catalyzed by CrCl2 in Imidazolium Chlorine Ionic Liquids Journal of Physical Chemistry B 2017, 121, 2171-2178. 198. Xueli Mu, Nan Jiang, Chengbu Liu,* and Dongju Zhang* New Insight into the Formation Mechanism of Imidazolium-Based Ionic Liquids from N?Alkyl Imidazoles and Halogenated Hydrocarbons: A Polar Microenvironment Induced and Autopromoted Process Journal of Physical Chemistry A, 2017, 121, 1133-1139. 197. Ruoxi Wang, Dongju Zhang,* and Chengbu Liu DFT Study of the Adsorption of 2,3,7,8-Tetrachlorodibenzo-p-dioxin on Pristine and Ni-Doped Boron Nitridenanotubes Chemosphere, 2017, 01, 01, 168: 18-24. 196. Jingjing Li, Jinghua Li, Dongju Zhang,* and Chengbu Liu DFT Study on the Mechanism of Formic Acid of Decomposition by a Well-Defined Bifunctional Cyclometalated Iridium(III) Catalyst: Self-Assisted Concerted Dehydrogenation via Long-Range Intermolecular Hydrogen Migration ACS Catalysis, 2016, 6, 4746-4754. 195. Yingying Wang, Peng Liu, Dongju Zhang,* and Chengbu Liu Theoretical Study of the Mechanism of Formic Acid Decomposition on the PdAg(111) Surface International Journal of Hydrogen Energy，2016,41，7342-7351. 194. Likai Du, Cuihuan Geng, Dongju Zhang,* Zhenggang Lan,* and Chengbu Liu, Atomic Resolution Insights into the Structural Aggregations and Optical Properties of Neat Imidazolium-Based Ionic Liquids Journal of Physical Chemistry B, 2016, 120，6721-6729. 193. Xueli Mu, Xiaodeng Yang, Dongju Zhang,* and Chengbu Liu* Theoretical Study of the Reaction of Chitosan Monomer with 2,3-Epoxypropyl-trimethyl Quaternary Ammonium Chloride Catalyzed by an Imidazolium-Based Ionic Liquid Carbohydrate Polymers，2016, 146,46-51. 192. Jing Yan, Zhe Han, Dongju Zhang,* and Chengbu Liu Theoretical Study of the Mechanism of Two Successive N-Methylene C-H Bond Activations on a Phosphine-Tethered N-Heterocyclic Carbene on a Triruthenium Carbonyl Cluster RSC Advances, 2016, 6, 99625-99630. 191. Yuanyuan Qi, Jingjing Li, Dongju Zhang,* and Chengbu Liu Reexamination of Formic Acid Decomposition on the Pt(111) Surface both in the Absence and in the Presence of Water, from Periodic DFT Calculations Catalysis Science & Technology, 2015, 5, 3322-3332. 190. Yuanyuan Qi, Jun Gao, Dongju Zhang,* and Chengbu Liu Comparative Theoretical Study of Formic Acid Decompositionon PtAg(111) and Pt(111) Surfaces RSC Advances, 2015, 5, 21170-21177. 189. Jingjing Li, Jinghua Li, Dongju Zhang,* and Chengbu Liu Theoretical Elucidation of Glucose Dehydration to 5-Hydroxymethylfurfural Catalyzed by a SO3H-Functionalized Ionic Liquid Journal of Physical Chemistry B, 2015, 119,13398-13406. 188. Hao Xu, Zhe Han, Dongju Zhang,* and Chengbu Liu Theoretical Elucidation of the Dual Role of [HMIm]BF4 Ionic Liquid as Catalyst and Extractant in the Oxidative Desulfurization of Dibenzothiophene Journal of Molecular Catalysis A: Chemical, 2015, 398, 297-303. 187. Jing Yan, Siwei Bi, Dongju Zhang,* and Chengbu Liu Theoretical Description for the Rh(I)-Catalyzed Borylation Mechanismof a Typical Aryl Cyanide Journal of Organometallic Chemistry, 2015, 791, 198-203. 186. Jingjing Li, Jinghua Li, Dongju Zhang,* and Chengbu Liu Theoretical Explanation for How SO3H-Functionalized Ionic Liquids Promote the Conversion of Cellulose to Glucose ChemPhysChem, 2015, 16, 3044-3048. 185. Jing Yan, Zhe Han, Dongju Zhang,* and Chengbu Liu Mechanism of the Sequential Activation of Two C-H Bonds of a NHC N-Methyl Group on a Triruthenium Carbonyl Cluster Theoretical Chemistry Accounts, 2015, 134-137. 184. 李婧婧, 高军, 张冬菊,* 刘成卜 酸性咪唑离子液体催化纤维素降解的分子机制 中国科学: 化学, 2015, 01, 01, (12): 1299?-303. 183. Yuanyuan Qi, Rongxiu Zhu, and Dongju Zhang* Adsorption Behaviors of Monomer and Dimmer of Formic Acid on Pt(111) in the Absence and Presence of Water Journal of Molecular Modeling, 2014, 20, 2264. 182. Shunwei Chen, Zhe Han, Dongju Zhang,* and Jinhua Zhan Theoretical Study of the Inclusion Complexation of TCDD with Cucurbit[n]urils RSC Advances, 2014, 4, 52415-52422. 181. Jingjing Li, Zhe Han, Dongju Zhang,* Jun Gao, and Chengbu Liu Mechanistic Insight into the Hydrodesulfurization of Thiophene by a Molecular Tungsten Complex W(PMe3)4(η2-CH2PMe2)H Applied Catalysis A: General, 2014, 487, 54-61. 180. Bingchuan Yang, Xiaochen Tan, Ruiying Guo, Shunwei Chen, Zeyuan Zhang, Xianglong Chu, Caixia Xie, Dongju Zhang,* and Chen Ma* Transition Metal-Free One-Pot Synthesis of Fused 1,4-Thiazepin-5(4H)-ones and Theoretical Study of the S-N Type Smiles Rearrangement Process Journal of Organic Chemistry, 2014, 79, 8040-8048. 179. 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 European Journal of Inorganic Chemistry, 2014, 2502-2511. 178. Jingjing Li, Dongju Zhang,* Hongjian Sun, and Xiaoyan Li* Computational Rationalization of the Selective C-H and C-F Activations of Fluoroaromatic Imines and Ketones by Cobalt Complexes Organic and Biomolecular Chemistry, 2014, 12, 1897-1907. 177. Ruoxi Wang, Dongju Zhang,* and Chengbu Liu The Germanium-Doped Boron Nitride Nanotube Serving as a Potential Resource for the Detection of Carbon Monoxide and Nitric Oxide Computational Materials Science, 2014, 82, 361–366. 176. Yingying Wang, Yuanyuan Qi, Dongju Zhang, * and Chengbu Liu New Insight into the Decomposition Mechanism of Formic Acid on Pd(111): Competing Formation of CO2 and CO Journal of Physical Chemistry C, 2014, 118, 2067–2076. 175. Yanfang Zhang, Dongju Zhang,* Jun Gao, Jinhua Zhan, and Chengbu Liu New Understanding of the Formation of PCDD/Fs from Chlorophenol Precursors: A Mechanistic and Kinetic Study Journal of Physical Chemistry A, 2014, 118, 449–456. 174. Wenxiao Pan, Yongchao Lai, Ruoxi Wang, Dongju Zhang,* and Jinhua Zhan Theoretical Elucidation of the Origin of Surface-enhanced Raman Spectra of PCB52 Adsorbed on Silver Substrates Journal of Raman Spectroscopy, 2014, 45, 54–61. 173. Ruoxi Wang, Dongju Zhang,* Rongxiu Zhu, and Chengbu Liu, Theoretical Study of the Adsorption of Pentachlorophenol on the Pristine and Fe-Doped Boron Nitride Nanotubes Journal of Molecular Modeling，2014, 20, 2093 　 174. Yuanyuan Qi, Rongxiu Zhu, and Dongju Zhang* Adsorption behaviors of monomer and dimmer of formic acid on Pt(111) in the absence and presence of water J. Mol. Model. 2014, 20, 2264. 175. Shunwei Chen, Zhe Han, Dongju Zhang,* and Jinhua Zhan Theoretical study of the inclusion complexation of TCDD with cucurbit[n]urils RSC Adv., 2014, 4, 52415-52422. 174. Jingjing Li, Zhe Han, Dongju Zhang,* Jun Gao, and Chengbu Liu Mechanistic insight into the hydrodesulfurization of thiophene by a molecular tungsten complex W(PMe3)4(η2-CH2PMe2)H Appl. Catal. A-Gen 2014, 487, 54-61. 173. Bingchuan Yang, Xiaochen Tan, Ruiying Guo, Shunwei Chen, Zeyuan Zhang, Xianglong Chu, Caixia Xie, Dongju Zhang,* and Chen Ma* Transition Metal-Free One-Pot Synthesis of Fused 1,4-Thiazepin-5(4H)?ones and Theoretical Study of the S?N Type Smiles Rearrangement Process J. Org. Chem. 2014, 79, 8040-8048 172. 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. J. Inorg. Chem. 2014, 2502-2511. 171. Jingjing Li, Dongju Zhang*, Hongjian Sun, and Xiaoyan Li* Computational rationalization of the selective C-H and C-F activations of fluoroaromatic imines and ketones by cobalt complexes Org. Biomol. Chem. 2014, 12, 1897-1907. 170. Ruoxi Wang, Dongju Zhang*, Chengbu Liu The germanium-doped boron nitride nanotube serving as a potential resource for the detection of carbon monoxide and nitric oxide Comput. Mater. Sci., 2014, 82, 361–366. 169. Yingying Wang, Yuanyuan Qi, Dongju Zhang*, and Chengbu Liu New Insight into the Decomposition Mechanism of Formic Acid on Pd(111): Competing Formation of CO2 and CO J. Phys. Chem. C, 2014,118, 2067-2076. 168. Yanfang Zhang, Dongju Zhang*, Jun Gao, Jinhua Zhan, and Chengbu Liu New Understanding of the Formation of PCDD/Fs from Chlorophenol Precursors: A Mechanistic and Kinetic Study J. Phys. Chem. A 2014, 118, 449–456. 167. Wen-Xiao Pan, Yong-Chao Lai, Ruo-Xi Wang, Dong-Ju Zhang*, and Jin-Hua Zhan Theoretical elucidation of the origin of surfaceenhanced Raman spectra of PCB52 adsorbed on silver substrates J. Raman Spectrosc. 2014, 45, 54-61. 166. 王若曦, 张冬菊*, 朱荣秀, 刘成卜 掺杂碳纳米管对五氯酚吸附作用的理论研究 中国科学: 化学 2013,43(1): 63-70. 165. Yunqiang Lu, Hongjian Sun, Dongju Zhang*, and Xiaoyan Li* Theoretical Study on the Mechanism of Selective C?F Bond Activation of Perfluorinated Toluene Promoted by Co(PMe3)4 Comput. Theor. Chem. 2013, 1018, 115-119. 164. Wenxiao Pan, Dongju Zhang*, Zhe Han, Jinhua Zhan*, and Chengbu Liu New Insight into the Formation Mechanism of PCDD/Fs from 2-Chlorophenol Precursor Environ. Sci. Technol. 2013, 47, 8489–8498. 163. Peng Liu, Hao Xu, Dongju Zhang*, and Jinhua Zhan* Molecular Inclusion of PCB126 by Beta-Cyclodextrin: a Combined Molecular Dynamics Simulation and Quantum Chemical Study J. Incl. Phenom. Macrocycl. Chem. 2013, 76, 301-309. 162. Xiaofeng Wei, and Dongju Zhang* Theoretical study on the mechanism of the reaction of alkylmethylimidazolium cation with benzaldehyde involved in the base-catalyzed Baylis–Hillman reaction Comput. Theor. Chem. 2013, 1014, 24-28. 161. Xiaofeng Wei, Zhe Han, and Dongju Zhang* Theoretical study on the mechanism of the side reaction of 1-butyl-3-methylimidazolium cation with D-glucose Carbohyd. Res. 2013, 374, 40-44. 160. Wenxiao Pan, Yuanyuan Qi, Ruoxi Wang, Zhe Han, Dongju Zhang*, and Jinhua Zhan Adsorption of TCDD with 1-butyl-3-methylimidazolium dicyanamide ionic liquid: A combined molecular dynamics simulation and quantum chemistry study Chemosphere, 2013, 91, 157–164. 159. Tao Liu, Chunmei Du, Zhangyu Yu, Lingli Han, and Dongju Zhang* Prediction of Redox Potentials of Adrenaline and Its Supramolecular Complex with Glycine: Theoretical and Experimental Studies J. Phys. Chem. B 2013, 117, 2081-2087. 158. Xiaofeng Xu, Jiong Jia, Hongjian Sun, Yuxia Liu, Wengang Xu ,Yujie Shi, Dongju Zhang*, and Xiaoyan Li* Selective activation of C– F and C– H bonds with iron complexes, the relevant mechanism study by DFT calculations and study on the chemical properties of hydrido iron complex Dalton Trans., 2013, 42, 3417-3428. 157. Yuxia Liu, Siweibi, Dongju Zhang, and 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. 2013, 11, 336-343. 156. 黄彬, 耿存亮, 潘龙强, 王禄山*, 张冬菊, 高培基 持续性催化酶类机理研究及其分子动力学模拟 中国科学: 生命科学 2012,42(8): 603-612. 155. Ping-Li Lv, Rong-Xiu Zhu, Dong-Ju Zhang, Chong-Gang Duan, and Cheng-Bu Liu Theoretical Investigation on the Chiral Diamine-Catalyzed Epoxidation of Cyclic Enones: Mechanism and Effects of Cocatalyst J. Phys. Chem. A, 2012, 116, 1251–1260. 154. Hao Xu, Zhe Han, Dongju Zhang, and Jinhua Zhan Interface Behaviors of Acetylene and Ethylene Molecules with 1?Butyl-3-methylimidazolium Acetate Ionic Liquid: A Combined Quantum Chemistry Calculation and Molecular Dynamics Simulation Study ACS Appl. Mater. Interfaces, 2012, 4, 6646-6653. 153.Weichao Zhang, Dongju Zhang, Chenbu Liu Theoretical investigation of the oxidation pathways of the Cl-initiated reaction of 2-methyl-3-buten-2-ol Mol. Phys. 2012, 2901–2917. 152. Wenhui Zhong, Rongyue Wang, Dongju Zhang, and Chengbu Liu Theoretical Study of the Oxidation of Formic Acid on the PtAu(111) Surface in the Continuum Water Solution Phase J. Phys. Chem. C 2012, 116, 24143-24150. 151. Wenhui Zhong, Dongju Zhang New Insight into the CO Formation Mechanism during Formic Acid Oxidation on Pt(111) Catal. Commun. 2012,29 82–86. 150. Yuxia Liu, Dongju Zhang,* Jun Gao, and Chengbu Liu Theoretical Elucidation on the Mechanism of Cleavage of the Aromatic C?C Bond in Quinoxaline by a W-based complex W(PMe3)4(?2-CH2PMe2)H Chem. Eur. J. 2012, 18, 15537–15545. 149. Deping Huang, Yuanyuan Qi, Xiangtao Bai, Lijuan Shi, Han Jia ,Dongju Zhang, and Liqiang Zheng* One-Pot Synthesis of Dendritic Gold Nanostructures in Aqueous Solutions of Quaternary Ammonium Cationic Surfactants: Effects of the Head Group and Hydrocarbon Chain Length ACS Appl. Mater. Interfaces, 2012, 4, 4665-4671. 148. Yongmei Zhao, Yanmiao Wu, Jiong Jia, Dongju Zhang*, and Chen Ma* A One-Pot Synthesis of Benzo[1,4]thiazin-3(4H)-ones and Theoretical Study on S-N Type Smiles Rearrangement Mechanism J. Org. Chem. 2012, 77, 8501-8506. 147. Zichang Xiong, Jun Gao*, Dongju Zhang and Chengbu Liu*, Hydrogen bond network of 1-alkyl-3-methylimidazolium ionic liquids: a network theory analysis J. Theor. Comput. Chem. 2012, 11, 587. 146. Xueying Zhu, Jianqiang Liu, Dongju Zhang, Chengbu Liu Theoretical illustration on the catalytic effect of alanine methyl ester nitrate ionic liquid on the Diels–Alder reaction between cyclopentadiene and methacrylate Comput. Theor. Chem. 2012, 996, 21–27. 145. Weichao Zhang, Dongju Zhang The OH-initiated atmospheric oxidation of divinyl sulfoxide: A theoretical investigation on the reaction mechanism Original Research Article Chem. Phys. Lett. 2012, 543, 61-67. 144. 孙香婷, 张冬菊,* 冯大诚, 刘成卜 硫脲催化硝基烯与硫叶立德的不对称Michael加成反应 物理化学学报，2012, 28, 561-566. 143. Wenhui Zhong, Yuxia Liu, Dongju Zhang* A comparative theoretical study for the methanol dehydrogenation to CO over Pt3 and PtAu2 clusters J. Mol. Model. 2012, 18, 3051-3060. 142. Tao Liu, Lingli Han, Yuxia Liu, Dongju Zhang,* Wen-Zuo Li Theoretical investigation on the Pt(II)-catalyzed [3+2] cycloaddition reactions of propargyl ether derivatives with n-butyl vinyl ether Comput. Theor. Chem. 2012, 992, 97-102. 141. Xin Che, Jun Gao*, Dongju Zhang, and Chengbu Liu* How Do the Thiolate Ligand and Its Relative Position Control the Oxygen Activation in the Cysteine Dioxygenase Model? J. Phys. Chem. A, 2012, 116, 5510–5517. 140. Yuxia Liu, Dongju Zhang,* and Siwei Bi Theoretical Insight into PtCl2-Catalyzed Isomerization of Cyclopropenes to Allenes Organometallics, 2012, 31, 4769–4778. 139. Sun Xiangting, Rongxiu Zhu, Jun Gao, Dongju Zhang*, and Dacheng Feng Theoretical Elucidation on the Regio-, Diastereo-, and Enantio-seletivities of Chiral Primary-Tertiary Diamine Catalyst for Asymmetric Direct Aldol Reactions of Linear Aliphatic Ketones J. Phys. Chem. A, 2012, 116, 7082–7088. 138. Wenhui Zhong, Yuxia Liu, and Dongju Zhang* Theoretical Study of Methanol Oxidation on the PtAu(111) Bimetallic Surface: CO Pathway vs Non-CO Pathway J. Phys. Chem. C 2012, 116, 2994–3000. 137. Hao Xu, Wenxiao Pang, Ruoxi Wang, Dongju Zhang*, and Chengbu Liu Understanding the Mechanism of Cellulose Dissolution in the Ionic Liquid 1-Butyl-3-methylimidazolium Chloride via Quantum Chemistry Calculations and Molecular Dynamics Simulations J. Comput. Aided Mol. Des. 2012, 26, 329-37. 136. Likai Du, Jun Gao*, Yongjun Liu, Dongju Zhang, and Chengbu Liu* The reaction mechanism of hydroxyethylphosphonate dioxygenase: a QM/MM study Org. Biomol. Chem., 2012, 10, 1014-1024. 135. Wenxiao Pan, Wenhui Zhong, Dongju Zhang*, and Chenbu Liu Theoretical Study of the Reactions of 2-Chlorophenol over the Dehydrated and Hydroxylated Silica Clusters J. Phys. Chem. A 2012, 116, 430-436. 134. Yuxia Liu, Dongju Zhang*, Siwei Bi Theoretical Insight into the Mechanism of CO Inserting into the N?H Bond of Iron (II) Amido Complex (dmpe)2Fe(H)(NH2): An Unusual Self-promoted Reaction Organometallics, 2012, 31, 365–371. 133. Peng Liu, Ke Song, Dongju Zhang, and Chengbu Liu A comparative theoretical study of the catalytic activities of Au2- and AuAg- dimers for CO oxidation J. Mol. Model. 2012, 18, 1809-1818. 132. Dong-Qing Han, Cun-Qi Zhou, Hui-Ming Yin, Dong-Ju Zhang ? Xiao-Hong Xu Reactivity of the Alkaline Pretreated Nanoporous Gold for the CO Oxidation Catal. Lett. 2011, 141, 1026–1031. 131. Fang Wang, Peng Liu, and Dongju Zhang* Structures of Au/Pt bimetallic clusters: homogeneous or segregated? J. Mol. Model., 2011, 17, 1069-1073.