• 电话:0531-88364464
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    中国山东省济南市山大南路27号
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导师风采

【个人简介】

张冬菊,女,教授,博士生导师,中国化学会理论化学专业委员会委员,中国化工学会离子液体专业委员会委员,山东化学化工学会物理化学委员会理事.多次受邀出席国际学术会议和全国性学术会议并做邀请报告,曾获“山东省自然科学学术创新奖”一等奖和“山东高等学校优秀科研成果奖”一等奖,已在《ACS Catal.》、《Chem. Eur. J.》、《ACS Appl. Mater. Interfaces》、《Envir. Sci. Technol.》、《J. Phys. Chem. A/B/C》、《Organometallics》、《J. Org. Chem.》、《中国科学》、《化学学报》等国内外著名学术期刊发表SCI研究论文200余篇,他引次数2658,H因子28,被一批国内外著名学术期刊聘为审稿专家,担任国家自然科学基金、教育部博士点基金、山东省自然科学基金等多项国家和省部级科研项目的通讯评审专家,主持并完成国家自然科学基金面上项目6项、教育部博士点基金(博导类)项目2项、山东省自然科学基金重点和面上项目多项,培养多名博士后研究人员和硕博士研究生,为企业、高等院校和科研院所输送了一批优秀人才。

Email:zhangdj@sdu.edu.cn

【学习及工作经历】

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

【主讲课程】

本科生:《结构化学》(化学基地)

研究生:《量子化学》(硕、博士研究生)

【研究领域和兴趣】

       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

【主要论著】

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 LiuandDongju 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.

130. Yingying Wang, Dongju Zhang*, Chengbu Liu*
Theoretical Study of NO Adsorption on Gold Surfaces 
Sci. China Chem. 2011, 54,194-199.

129. Peng Cui, DongJu Zhang, YongJun Liu, ShiLing Yuan, BaiQing Li, Jun Gao and Chengbu Liu*
Tight-binding model method and its applications in DNA molecules
Scientia Sinica Chimica, 2011, 41, 748-755.

128. Dong Liu, Peng Liu, Dongju Zhang*
金催化CO氧化湿度增强效应的理论研究
(Theoretical study of the moisture-enhanced catalysis of CO oxidation over Au nanoparticles)
SCIENTIA SINICA Chimica,2011, 41,1591-1596.

127.Ke Song, Dongju Zhang*, and Chengbu Liu*
DFT study of the interactions of 2-chlorophenol/2-chlorophenoxy radical with the (6,0) single-walled ZnO nanotubes with and without a oxygen vacancy
Comput. Theor. Chem., 2011, 978, 98-103.

126. Wenxiao Pan, Dongju Zhang*, and Jinhua Zhan
Theoretical Investigation on the Inclusion of TCDD with β-Cyclodextrin by Performing QM Calculations and MD Simulations
J. Hazard. Mater. 2011, 192, 1780-1786.

125. Xueying Zhu, Peng Cui, Dongju Zhang,* and Chengbu Liu*
Theoretical Study for Pyridinium-Based Ionic Liquid 1-Ethylpyridinium Trifluoroacetate: Synthesis Mechanism, Electronic Structure, and Catalytic Reactivity
J. Phys. Chem. A, 2011, 115, 8255-8263.

124. Xueying Zhu, Dongju Zhang*, and Chengbu Liu*
New insight into the formation mechanism of imidazolium-based halide salts 
J. Mol. Model. 2011, 17, 2099-2102. 

123. Xueying Zhu, Hui Sun, Dongju Zhang*, and Chengbu Liu* 
Theoretical Study on the Interactions between Methanol and Imidazolium-based 
Ionic Liquids 
J. Mol. Model. 2011, 17, 1997-2004.

122. Liangxu Xie, Dongju Zhang*, Xuejiao Liu, Xi Zhang, Panpan Duan
Double bond isomerization of butene catalyzed by 1-ethyl-3-methyl-imidazolium
chloride: Concerted or stepwise mechanism?
Comput. Theor. Chem., 2011, 963, 344–347.

121. 潘文筱,孙慧,张冬菊*, 刘成卜
碳纳米管与咪唑类离子液体相互作用机制的理论研究
SCIENTIA SINICA Chimica,2011, 41,51-56.

120. Hui Sun, Dongju Zhang*
Theoretical Elucidation on the Functional Role of Pyrrolidine-type Ionic Liquids in Inducing Stereoselectivity of the Michael Addition of Cyclohexanone with trans-β-nitrostyrene
Chirality, 2011, 23, 260-264.

119. Yongchao Lai, Wenxiao Pan, Shouqing Ni, Dongju Zhang, Jinhua Zhan
Theoretical evaluation of the configurations and Raman spectra of 209 polychlorinated biphenyl congeners
Chemosphere, 2011, 85, 412–417.

118. Yongchao Lai; Wenxiao Pan; Dongju Zhang, Jinhua Zhan
Silver nanoplates prepared by modified galvanic displacement for surface-enhanced Raman spectroscopy
Nanoscale, 2011, 3, 2134-2137.

117. FengHui Tian,Chengbu Liu,Dongju Zhang,Aiping Fu, Yunbo Duan,Shuping Yuan,Jimmy C. Yu
On the Origin of the Visible-Light Activity of Titanium Dioxide Doped with Carbonate Species
ChemPhysChem, 2010, 11, 3269–3272.

116. Li, Zhipeng, Pan, Wenxiao, Zhang, Dongju, Zhan, Jinhua
Morphology-Dependent Gas-Sensing Properties of ZnO Nanostructures for Chlorophenol?
Chem. Asian J., 2010, 5, 1854-1859.
115. Peng Liu, Dongju Zhang*, and Jinhua Zhan
Investigation on the Inclusions of PCB52 with Cyclodextrins by Performing DFT Calculations and Molecular Dynamics Simulations
J. Phys. Chem. A, 2010, 114, 13122-13128.

114. Yuxia Liu, Dongju Zhang*, and Siwe Bi
Theoretical Investigation on the Isomerization Reaction of 4-Phenyl-hexa-1,5-enyne Catalyzed by Homogeneous Au Catalysts
J. Phys. Chem. A, 2010, 114, 12893-12899.

113. Yingying Wang, Dongju Zhang,*, Zhangyu Yu, and Chengbu Liu
Mechanism of N2O Formation During NO Reduction on the Au(111) Surface
J. Phys. Chem. C 2010, 114, 2711-2716.

112. Fang Wang, Dongju Zhang*, and Yi Ding
DFT Study on CO Oxidation Catalyzed by PtmAun (m + n ) 4) Clusters:
Catalytic Mechanism, Active Component, and the Configuration of Ideal Catalysts
J. Phys. Chem. C 2010, 114, 14076–14082.

111. Hui Sun, Dongju Zhang*, Changqiao Zhang, and Chengbu Liu
Theoretical Study on the Asymmetric Michael Addition of Cyclohexanone with Trans-β-nitrostyrene Catalyzed by a Pyrrolidine-type Chiral Ionic Liquid
Chirality, 2010, 22, 813-819.

110. Yuxia Liu, Dongju Zhang*, Jianhua Zhou, and Chengbu Liu
Theoretical Elucidation of Au(I)-Catalyzed Cycloisomerizations of Cycloalkyl-substituted 1,5-Enynes: 1,2-alkyl Shift versus C?H Bond Insertion Products
J. Phys. Chem. A 2010, 114, 6164-6170.

109. RongXiu Zhu, DongJu Zhang*, Jin-Xin Guo, Jing-Lin Mu, Chong-Gang Duan and Cheng-Bu Liu* 
Mechanism Study of the Gold-Catalyzed Cycloisomerization of α-Aminoallenes: Oxidation State of Active Species and Influence of Counterion
J. Phys. Chem. A 2010, 114, 4689–4696.

108. Hui Sun, Baofu Qiao, Dongju Zhang*, and Chengbu Liu
Structure of 1-Butylpyridinium Tetrafluoroborate Ionic Liquid: Quantum Chemistry and Molecular Dynamic Simulation Studies 
J. Phys. Chem. A 2010, 114, 3990–3996.

107. Peng Liu, Jianqiang Liu, Dongju Zhang*, Changqiao Zhang 
A Comparative Theoretical Study of the Reactivities of the Al+ and Cu+ Ions Toward Methylamine and Dimethylamine
Int. J. Quantum Chem. 2010, 110, 1583-1593.

106. Xiaofeng Wei, Dongju Zhang, Changqiao Zhang, and Chengbu Liu
Theoretical study of the Michael Addition of Acetylacetone to Methyl Vinyl Ketone Catalyzed by the Ionic 1-Butyl-3-Methylimidazolium Hydroxide
Int. J. Quantum Chem. 2010, 110, 1056-1062.

105. 王若曦,张冬菊*,刘成卜
硅掺杂的氮化硼纳米管对氯化氰吸附性能的理论研究
化学学报,2010,68,315-319.

104. Yingying Wang, Dongju Zhang*, Rongxiu Zhu, Changqiao Zhang, Chengbu Liu*
A DFT Study of the Water-Gas Shift Reaction Promoted by Neutral, Anionic, and Cationic Gold Dimers
J. Phys. Chem. C 2009, 113, 6215–6220.

103. Fang Wang, Dongju Zhang*, Xiaohong Xu, and Yi Ding*
A Theoretical Study of the CO Oxidation Mediated by Au3+, Au3 and Au3-: Mechanism and Charge State Effect of Gold on Its Catalytic Activity
J. Phys. Chem. C, 2009, 113, 18032-18039.

102.韩哲,张冬菊,刘成卜
Au10团簇结构与性质的理论研究
化学学报,2009, 67, 387-391.

101. Ruoxi Wang, Dongju Zhang*, Yongjun Liu, and Chengbu Liu
Theoretical study of the silicon-doped boron nitride nanotubes serving as a potential chemical sensor for hydrogen cyanide
Nanotechnology, 2009, 20, 505704. 

100. Xiaofeng Wei, Dongju Zhang, and Chengbu Liu*
Characterizing the properties of the cation and ion pair for the cyclic tetramethylguanidinium nitrate ionic liquid 
J. Mol. Struct. (THEOCHEM) 2009, 909, 1-5.

99. Qun Zhang, Yan Ren*, Chen Ma*, Dong-Ju Zhang, Da-Te Li, Xu-Tang Tao, Min-Hua Jiang
Synthesis and structures of two novel indolo[3,2-b] carbazole derivatives
Struct. Chem. 2009, 20, 807-813.

98. Wei Cheng, Haihui Jiang, Dongju Zhang*, Changqiao Zhang
A DFT study of the reactions of the Cu+ ion with methylamine and dimethylamine
J. Mol. Struct. (THEOCHEM) 2009, 895, 77-81.

97. Zhe Han, Dongju Zhang, Youmin Sun, Chengbu Liu
Reexamination of the reaction of 4-chlorophenol with hydroxyl radical 
Chem. Phys. Lett. 2009, 474, 62-66.

96. Hui Sun, Dongju Zhang*, Chengbu Liu, Changqiao Zhang
Geometrical and electronic structures of the dication and ion pair in the geminal dicationic ionic liquid 1,3-bis[3-methylimidazolium-yl]propane bromide
J. Mol. Struct. (THEOCHEM) 2009, 900, 37–43.

95. Haihui Jiang, Dongju Zhang*, Ruoxi Wang
Silicon-doped carbon nanotubes: a potential resource for the detection of chlorophenols/chlorophenoxy radicals
Nanotechnology, 2009, 20, 145501.

94. Dongju Zhang*, Hui Sun, Jiangqiang Liu, Chengbu Liu
A New Family of Heterofullerenes: Stoichiometric TiO2 Nanoclusters
J.Phys. Chem. C(Letter)2009, 113, 21-25.

93. Rongxiu Zhu, Ruoxi Wang, Dongju Zhang*, Chengbu Liu
A Density Functional Theory Study on the Ring-Opening Polymerization of D-Lactide Catalyzed by a Bifunctional-Thiourea Catalyst
Aust. J. Chem. 2009, 62, 157–164.

92. 刘丽,朱荣秀, 张冬菊,刘成卜
甲醇协助兵交酯开环聚合反应的理论研究
高等学校化学学报 2008, 29, 2420-2424.

90. Xiaofeng Wei, Dongju Zhang, Chengbu Liu
A DFT study on the hydrolysis stabilities of silica molecular chains and rings based on the two-membered rings
J. Mol. Struct: THEOCHEM 2008, 859, 1–6.

89. Jintao Zhang, Houyi Ma*, Dongju Zhang, Pengpeng Liu, Fang Tian, Yi Ding Electrocatalytic Activity of Bimetallic Platinum-Gold Catalysts Fabricated Based on Nanoporous Gold
Phys. Chem. Chem. Phys. 2008, 10, 3250-3255.

88. Dongju Zhang*, Peng Liu and Chengbu Liu
Thinnest Titanium Dioxide Nanowires Assembled by Ti2O4 Building Blocks
J.Phys. Chem. C (Letter)2008, 112, 16729–16732.

87.Ruoxi Wang, Dongju Zhang*
Theoretical Study of the Adsorption of Carbon Monoxide on Pristine and Silicon-Doped Boron Nitride Nanotubes
Aust. J. Chem. 2008, 61, 941–945.

86. Ruoxi Wang, Rongxiu Zhu, Dongju Zhang*
Adsorption of formaldehyde molecule on the pristine and silicon-doped boron nitride nanotubes
Chem. Phys. Lett. 2008, 467, 131–135.

85. A DFT study on the hydrolysis stabilities of silica molecular chains and rings based on the two-membered rings
Xiaofeng Wei, Dongju Zhang *, Chengbu Liu *
J.Mol. Struct: THEOCHEM 2008,859, 1-6.

84. 双官能团硫脲催化丙交酯开环聚合反应的理论研究
朱荣秀, 张冬菊, 王若曦,刘成卜*
化学学报,2008, 66,885-889.

83. D. J. Zhang*, G. X. Wang, R. X. Zhu
Insight into the Mechanism of the Michael Addition of Malononitrile to α, β-Unsaturated Imides Catalyzed by Bifunctional Thiourea Catalysts
Tetrahedron-Asymmetry, 2008, 19, 568-576.

82. H. Sun, J. H. Li, D. J.Zhang*, C. Ma, and C. B.?Liu
Theoretical evidence on O–N type smiles rearrangement mechanism: a computational study on the intramolecular cyclization of N-methyl-2-(2-chloropyridin-3-yloxy)-acetamide anion
J. Phys. Org. Chem. 2008, 21, 215-218.

81. G. Guo, F. Wang, H. ?Sun, D. J. Zhang*
Reactivity of silicon-doped carbon nanotubes toward small gaseous molecules in the atmosphere
Inter. J. Quantum Chem. 2008, 108, 203-209.

80. D. J. Zhang*, C. Ma, C. B. Liu
Potential High-Capacity Hydrogen Storage Medium: Hydrogenated Silicon Fullerenes 
J. Phys. Chem. C 2007, 111,?17099-17103.

79. F. Wang, D. J. Zhang*, H. Sun, Y. Ding*
Theoretical Investigation of the Formation of Hydrogen Peroxide from H2 and O2 over Anionic Gold Clusters Aun- (n = 1-4) 
J. Phys. Chem. C 2007, 111, 11590 -11597.

78. H. Sun, D. J. Zhang*
Density Functional Theory Study on the Cycloaddition of Carbon Dioxide with Propylene Oxide Catalyzed by Alkylmethylimidazolium Chlorine Ionic Liquids?
J. Phys. Chem. A 2007, 111, 8036-8043.

77. Dongju Zhang*, Hui Sun, Fang Wang, Chengbu Liu
NO migration from N-methyl-N-nitrosobenzene-sulfonamide to 3,6-dibromocarbazole: Concerted or stepwise reaction path?
Inter. J. Quantum Chem. 2007, 107, 1585-1589.

76. Hui Sun, Dongju Zhang*, Chen Ma, Chengbu Liu
Theoretical study on the Diels-Alder reaction of cyclopentadiene with methacrolein catalyzed by diethylimidazolium cation
Inter. J. Quantum Chem. 2007, 107, 1875-1885.

75.G. Wang, D. J. Zhang,* X. Xu, and J. Zhou 
Theoretical Study of the Oxidation Reactions of Methylacrylic Acid and Methyl Methacrylate by Triplet O2 
J. Phys. Chem. A, 2007, 111, 747 -752.

74. Hui Sun, Dongju Zhang,* Fang Wang, and Chengbu Liu 
Theoretical Study of the Mechanism for the Markovnikov Addition of Imidazole to Vinyl Acetate Catalyzed by the Ionic Liquid [bmIm]OH 
J. Phys. Chem. A, 2007, 111, 4535 -4541. 

73. 朱学英,张冬菊,刘成卜
N-烷基吡啶阳离子及其与若干阴离子形成的离子对结构的理论研究
化学学报,2007,65,2701-2706.

72.A novel aluminum-doped carbon nanotubes sensor for carbon monoxide 
Ruoxi Wang, Dongju Zhang, Wenqi Sun, Zhe Han, Chengbu Liu* 
J.Mol. Struct: THEOCHEM 806, 93-97, 2007.

71.硼氮掺杂的碳纳米管对硫化氢气敏性能的理论研究
王若曦,张冬菊,武剑,刘成卜*
化学学报65, 107-110, 2007.

70.A novel DBU-promoted S-N-type smiles rearrangement reaction under controlled microwave heating 
Chen Ma*, Qun Zhang, Kai Ding, Liang Xin, Dongju Zhang* 
Tetrahedron Lett. 48, 7476-7479, 2007.

69. A Novel One-pot Synthesis of Pyrroloquinoline and Pyrroloisoquinoline Derivatives in Ionic Liquid 
Chen Ma*, Yan Ren, Qun Zhang, Kai Ding, Jun Zhao, Dongju Zhang* 
Chem. Lett. 36, 1152-1153, 2007.

68.Theoretical study on the enantioselective α-amination reaction of 1,3-dicarbonyl compounds catalyzed by a bifunctional-urea
Rongxiu Zhu, Dongju Zhang, Jian Wu, Chengbu Liu
Tetrahedron: Asymmetry 18, 1655-1662, 2007.

67.A DFT study on the mechanism and regioselectivity of the tandem O-nitroso aldol/Michael reaction of nitrosobenzene and cyclohexenone
Rongxiu Zhu, Dongju Zhang, Jian Wu, Chengbu Liu*
J. Mol. Struct: THEOCHEM 815, 105-109, 2007.

66.Density functional theory study of BnC (n=1–7) clusters
Ruoxi Wang, Dongju Zhang, Rongxiu Zhu, Chengbu Liu*
J.Mol. Struct: THEOCHEM 817, 119-123, 2007.

65.硼碳团簇BnC2 (n=1~6)的理论研究
王若曦,张冬菊,朱荣秀,刘成卜*
化学学报,2007,65, 2092-2096.

64. Guixiu Wang, Rongxiu Zhu, Dongju Zhang*, Chengbu Liu
Theoretical study of on the dark oxidation reaction mechanism of ethers
Chin. J. Struct. Chem, 2006, 25, 1402-1408.

63. 郭冠伦,朱荣秀,张冬菊*,刘成卜
二元硅氧环与CFn (n=1-3)自由基反应的理论研究
化学学报, 2006, 20, 2046-2050.

62. Dongju Zhang*, Guanlun Guo, Chengbu Liu, R. Q. Zhang
Density Functional Theory Study of Geometrical Structures and Electronic Properties of Silica Nanowires 
J. Phys. Chem. B. (Letter); 2006, 110, 23633-23636.

61. Chong Zhang, Ruifang Li, Dongju Zhang, Chengbu Liu* et al
Theoretical explorations on BN-doped armchair single-walled carbon nanotubes??
J. Mol. Struct. (THEOCHEM), 2006, 765, 1-11.

60. Yuanhua Qi, Daren Guan, Yuansheng Jiang, Chengbu Liu, Dongju Zhang*
Theoretical study of the electronic transport property of the hydrogen-Pt contact system
Appl. Phys. Lett. 2006, 89, 182119-182121.

59. Ruoxi Wang, Dongju Zhang, Bin Zheng, Zhongnan Qi, Chengbu Liu*
Theoretical study of silicon–oxygen–sulfur ionic oligomers (SiOS)n+ and (SiOS)n- (n=1–6) 
J. Mol. Struct. (THEOCHEM), 2006, 772, 13-21.

58. Guixiu Wang, Rongxiu Zhu, Dongju Zhang*, Chengbu Liu
Theoretical study of the dark-oxidation reaction mechanisms for organic polymers
Chem. Phys. Lett. 2006, 427, 35-40.

57. Rongxiu Zhu, Dongju Zhang, Jian Wu, Chengbu Liu*
Theoretical study of the bifunctional-urea catalyzed Michael reaction of 1,3-dicarbonyl compounds and nitroolefins: reaction mechanism and enantioselectivity
Tetrahedron-asymmetry, 2006, 17, 1611-1616.

56. Dongju Zhang*, R. Q. Zhang
Silica Nanoarchitectures with Tailored Pores Based on the Hybrid Three- and Four-Membered Rings 
J. Phys. Chem. B 2006, 110, 15269-15274.

55. Dongju Zhang*, Jian Wu, R. Q. Zhang, Chengbu Liu
A Family of Stable Silica Fullerenes with Fully Coordinated Structures
J. Phys. Chem. B 2006, 110, 17757-17762.

54. Ruoxi Wang, Dongju Zhang, Yuemei Zhang, Chengbu Liu*
Boron-Doped Carbon Nanotubes serving as a Novel Chemical Sensor for Formaldehyde
J. Phys. Chem. B, 2006, 110, 18267-18271.

53.Dongju Zhang*, Guanlun Guo, Chengbu Liu
A new route for stabilizing silicon fullerenes 
J. Phys. Chem. B, 2006, 110, 14619-14622.

52.Yuemei Zhang, Dongju Zhang, Chengbu Liu*
Novel Chemical Sensor for Cyanides: Boron-Doped Carbon Nanotubes 
J. Phys. Chem. B, 2006, 110, 4671-4674.

51. Xianjie Lin, Dongju Zhang, Chengbu Liu*
Computational evidence for the smallest boron nanotube
Chin. Chem. Lett. 2006, 17, 851-852.

50. Dongju Zhang*, Rongxiu Zhu, Chengbu Liu
Density functional theory study on the geometrical and electronic structures of a new thinest boron nanotubes
J. Mater. Chem. 2006, 16, 2429-2433.

49. Dongju Zhang*, R. Q. Zhang, Zhe Han, Chengbu Liu
A synthetic route towards well-defined stoichiometric silica fullerene and nanotubes based on the metastable four-membered rings
J. Phys. Chem. B, 2006, 110, 8992-8997. 

48. Xuebing Fu, Chong Zhang, Dongju Zhang*, Shiling Yuan
Theoretical evidence for the reaction of N-methyl-2-pyrrolidinone with carbon disulfide
Chem. Phys. Lett. 2006, 420, 162-165.

47. Dongju Zhang, R. Q. Zhang*
A Structural Model of Silica Nanowire Assembled from a 
Highly Stable (SiO2)8 unit
J. Phys. Chem. B, 2006, 110, 1338-1343. 

46. Shiling Yuan*, Xiuqing Zhang, Guiying Xu, Dongju Zhang
Mesoscopic simulation study on a weakly charged block polyelectrolyte in aqueous solution 
J. Mol. Model, 2006, 12, 406-410. 

45. Youmin Sun, Chengbu Liu*, Zhongnan Qi, Dongju Zhang
Theoretical study on magneto-structural correlation in trinuclear copper(II) complexes with the oxamato bridge
J. Mol. Struct. (THEOCHEM), 2005, 718, 49-53.

44. Ruoxi Wang, Dongju Zhang, Chengbu Liu*
Theoretical prediction of a novel inorganic fullerene-like 
family of silicon-carbon materials
Chem. Phys. Lett. 2005, 411, 333-338.

43.Dongju Zhang*, Xuebing Fu, RuoxiWang, Chengbu Liu
Theoretical study of the reaction of titanium ion with ethane-Structure, mechanism, and potential energy surface
Can. J. Chem. 2005, 83,?485.

42.张冬菊*
碳纳米管为基础的气敏器件的计算机辅助设计
《国际学术动态》2005, 4, 39.

41.Dongju Zhang, R. Q. Zhang*
Geometrical structures and electronic properties of AlN 
fullerenes: A comparative theoretical study of AlN fullerenes 
with BN and C fullerenes, J. Mater. Chem. 2005, 15, 3034.

40.Dongju Zhang, R. Q. Zhang*
Signature of nanodiamond in Raman spectrum: a density functional theoretical Study
J. Phys. Chem. B 2005, 109,9006.

39.Dongju Zhang*, Ruoxi Wang, Rongxiu Zhu
A New Pathway for Activation of C-C and C-H Bonds by Transition Metals in the Gas Phase
Aust. J. Chem. 2005, 58, 82.

38.Ruoxi Wang, Dongju Zhang, Chengbu Liu*
Theoretical study of silicon-oxygen-sulfur oligomers (SiOS) (n) (n=1-6) 
Chem. Phys. Lett. 2005, 404, 237-243. 

37.Dongju Zhang, M. W. Zhao, R. Q. Zhang*
Two- and three-membered-ring hybrid structures of silica nanoclusters 
J. Phys. Chem. B 2004, 108, 18451. 

36.Dongju Zhang, R. Q. Zhang* 
A structural model of one-dimensional thin silica nanowires
Chem. Phys. Lett. 2004,394,437.

35.R. Q. Zhang*, Dongju Zhang, Y. L. Zhao, S. T. Lee
Fluorination Induced Etching Selectivity of Boron Nitride Phases
J. Phys. Chem. B 2004, 108,7597.

34.Dongju Zhang, R. Q. Zhang*, W.M. Chan, K.S. Chan
Computational study on carbide and nitride treatments of w-AlN(0001) substrate 
Diam. Relat. Mater. 2004, 13, 425-432.

33.Dongju Zhang, Chengbu Liu*, Siwei Bi, Shiling Yuan
A Comprehensive Theoretical Study on the Reactions of Sc+ with CnH2n+2 (n=1-3): Structure, Mechanism and Potential 
Energy Surface
Chem. Eur. J. 2003, 9, 484-501.

32.Chengbu Liu*, Dongju Zhang, Wensheng Bian
Theoretical investigation of the reactions of Co+ with OCS
J. Phys. Chem. A 2003, 107, 8618-8622.

31.Dongju Zhang, Chengbu Liu, Wensheng Bian
Theoretical investigation of the reactions of Fe+ with OCS
J. Phys. Chem. A 2003, 107, 8955-8960.

30.Dongju Zhang, Ruiqin Zhang*
Theoretical Prediction on Aluminum Nitride Nanotubes
Chem. Phys. Lett. 2003, 371, 426-432.

29.Dongju Zhang, Chengbu Liu*, Wensheng Bian
Novel Insight into the Mechanism of the Reaction of Fe+ with Ethane
J. Mol. Struct. (THEOCHEM) 2003, 635,239. 

28.张冬菊,冯大诚*
钒离子与乙烷反应的理论研究
化学学报,2003, 61,17.

27.Minwen Zhao, Yueyuan Xia, Donju Zhang, Liangmo Mei
Stability and electronic structure of AlN nanotubes
Phys. Rev. B 2003, 68, 235415. 

26.Dongju Zhang, Chengbu Liu*, 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 2002, 106, 4153.

25.Dongju Zhang, Chengbu Liu* 
Reorganization Criterions and Their Effects on Inner-Sphere 
Barriers for Transition Metal Redox Pairs M(H2O)62+/3+ (M= V, Cr, Mn, Fe and Co ).
New J. Chem. 2002, 26, 361.

24.Jiang Nan, Dongju Zhang*
Theoretical Study of the Reaction of Fe+ with CS2 in Gas phase
Chem. Phys. Lett. 2002, 366, 253.

23.Yan Ren, Xiaoqiang Yu, Dongju Zhang, Dong Wang, Mingliang Zhang, Guibao Xu,Xian Zhao, Yupeng Tian, Zongshu Shao, Minghua Jiang Synthesis, structure and properties of a new two-photon photopolymerization initiator
J. Mater. Chem. 2002, 12, 3431.

22.Dongju Zhang, Yongjun Liu, Haiquan Hu, Chengbu Liu* 
Inner-Sphere Reorganization for Redox Pairs M(H2O)62+/3+ (M=Mn, Fe and Co ): Models and Calculations. 
Int. J. Quantum Chem. 2002, 86, 468.

21.Dongju Zhang, Chengbu Liu*, Yongjun Liu, Haiquan Hu
Density Functional Study on the Reaction Mechanism for the Reaction of Ni+ with Ethane. 
Chinese J. Chem. 2002, 20, 220.

20.Dongju Zhang, Chengbu Liu* 
Density Functional Studies of the Reaction of Ytterbium Monocation with Fluoromethane: C-F Bond Activation and Electron-Trnsfer Reactivity.
Chin. Chem. Lett. 2002, 4, 359.

19.张冬菊,张长桥,刘成卜* 
过渡金属离子与烷烃反应机理的理论研究―镍离子与丙烷反应中氢分子的还原消除机理
高等学校化学学报,2002, 23, 876.

18.张冬菊、宋其圣、刘成卜*
吩噻嗪与四甲基哌啶氧铵正离子的电子转移反应动力学研究
结构化学,2002, 21, 325.

17.Liu Yongjun, Hu haiquan, Zhang Dongju, Liu Chengbu*
ZINDO-SOS Studies on Second-order Nonlinear Optical Properties of Thiophene S,S-Dioxide Chromophores.
Chem. Res. Chinese U. 2002, 18, 42.

16.Dongju Zhang, Changqiao Zhang, Chengbu Liu*
Density Functional Studies of the Reactivity in the C-F Bond Activation of Fluoromethane by Bare Lanthanum Monocation.
J. Organomet. Chem. 2001, 640, 121.

15.Qingzhu Zhang, Dongju Zhang, Shaokun Wang, Yueshu Gu 
Ab initio and kinetic calculations for the reactions of H with CH3)(4-n)GeHn (n=1-4) 
J. Phys. Chem. A 2001, 106, 122.

14.Haiquan Hu, Dongju Zhang, Yongjun Liu, Chengbu Liu* 
Magnetic Coupling Mechanism in Singly Bridged Binuclear Systems
Chem. Phys. Lett. 2001, 340, 370.

13.Haiquan Hu, Yonjun Liu, Dongju Zhang, Chengbu Liu*
Effect of structural and chemical parameters on magnetic coupling in hydroxo-bridged Cu(II) dimmer
J. Mol. Struct. (THEOCHEM), 2001, 546, 73.

12.Dongju Zhang, Haiquan Hu, Yongjun Liu, Chengbu Liu* 
The electron transfer reaction for Co(H2O)62+/3+ system
J. Mol. Struct. (THEOCHEM) 2001, 543, 117. 

11.张冬菊,庄丙游,刘永军,胡海泉,刘成卜*
非金属氧化-还原对MO2/MO- (M=N, S, Cl)的电子传递反应动力学
高等学校化学学报,2001, 5, 810. 

10.张冬菊, 刘成卜* 
过渡金属离子与烷烃反应机理的理论研究―镍离子与丙烷反应中甲烷的还原消除机理
化学学报,2001, 59, 1406. 

9.Dongju Zhang, Chengbu Liu*, Haiquan Hu, Yongjun Liu
Density functional studies of the C-F bond activation of CF3 radical by bare Co+
Chin. J. Chem. 2001, 19, 938.

8.Yongjun Liu, Dongju Zhang, Haiquan Hu, Chengbu Liu*
Theoretical study on the electronic spectra and second-order nonlinear optical propetries of N-methy-2-(2’-thiophene)-pyrrolo[3,4] C60
J. Mol. Struct. (THEOCHEM), 2001, 545, 97. 

7.胡海泉,刘成卜*,刘永军,张冬菊,毕思玮
草酸根桥联双核铜(II)体系的磁耦合机理
化学学报,2001, 59, 1054.

6.Dongju Zhang, Fangzhen Liang, Dacheng Feng, Chengbu Liu* 
Ab initio study of the reorganization barrier for bent triatomic species. 
Chem. Phys. Lett. 2000, 317, 430.

5.Haiquan Hu, Dongju Zhang, Zhida Chen, Chengbu Liu*
Influence of structural parameters of Cu2O2 core on magnetic coupling in alkoxo-bridged Cu(II) binuclear system
Chem. Phys. Lett. 2000, 329, 255. 

4.张冬菊, 胡海泉,刘永军,步宇翔,刘成卜*
Co(H2O)62+/3体系电子传递反应动力学的理论研究
物理化学学报, 2000, 16, 857. 

3.Dongju Zhang, Bingyou Zhuang, Dacheng Feng, Chengbu Liu* 
Theoretical Study of Self-Exchange Electron-Transfer Reactions for the M(H2O)62+/3+ (M=V, Cr, Mn, and Fe) Systems.
Int. J. Quantum Chem., 2000, 78, 32.

2. Dongju Zhang, Yuxiang Bu, Chengbu Liu*
Theoretical Study of the Inner- Sphere Energy Barrier of the Transition-Metal Complex M(H2O)62+/3+ in Electron-Transfer Process.
Int. J. Quantum Chem., 1999, 75, 119. 

1. 张冬菊,李林蔚,冯大诚,步宇翔,刘成卜*
溶液中M(H2O)62+/3+(M=V,Cr,Mn, Fe,Co)自交换电子传递体系内层重组能和活
化能的理论研究
高等学校化学学报, 1999, 20, 945.


【科研项目】

主持的国家及省部级科研项目

1) 国家自然科学基金:木质素模型化合物在酸性咪唑离子液体中溶解和降解机制的理论研究(21773139,2018.01-2021.12)

2) 国家自然科学基金:Pt基和Pd基催化剂催化甲酸电化学氧化机制的理论研究(21273131, 2018-2021.12)

3) 国家自然科学基金:金基双金属团簇结构及催化增效机制的理论研究(20873076, 2009-2011.12)

4) 国家自然科学基金:咪唑类离子液体合成机理、离子对结构及催化性能的理研究(20773078, 2008.01-2010.12)

5) 国家自然科学基金:硼、氮搀杂碳纳米管气相传感器气敏机制的理论研究(20473047, 2005.01-2007.12

6) 国家重大基础研究973前期项目子课题:高聚物减阻剂减阻机理与聚合过程的理论研究及气敏性测试元件理论研究

7) 教育部博士点基金(博导类):功能性离子液体捕获与转化二氧化碳的理论研究 (2014.01-2016.12)

8) 中国石油天然气股份有限公司:离子液体结构与多功能减阻剂的分子设计 (2008.01-2010.12)

9) 山东省自然科学基金(重点项目):若干功能性离子液体结构与性能的量子化学研究(2009.01-2011.12)

10) 教育部博士点基金(博导类):咪唑、吡啶类离子液体结构与性能的理论研究(2009.01-2011.12)

11) 山东省自然科学基金:生物大分子体系电子传递动力学理论研究 (2003.01-2005.12)

12) 中国石油天然气股份有限公司:新型减聚合物减阻机理的研究 (2005.07-2007.07)

13) 山东大学青年自然科学基金:生物大分子体系电子传递动力学理论研究(2002.01-2003.12)

 作为项目组核心成员参加的国家级重点/重大科研项目:

1)  国家重大基础研究973项目子课题:纳米材料表面生化修饰与持久性环境污染物的选择性富集

2)  国家重大基础研究973项目子课题:面向PTS快速检测与重度污染土壤治理的实用化纳米材料与技术

3)国家自然科学基金(重点项目):多体格林函数理论方法的发展及其在激发态能量转换机制研究中的应用(21833004,2019.01- 

   2023.12)

4) 国家自然科学基金(重点项目):复杂体系的多体格林函数理论方法的发展和应用(21433006, 2015.01-2019.12)

5)  国家自然科学基金(重点项目): 核酸电荷传递超快过程的微观机理研究(20133020, 2002.01-2005.12

6) 国家自然科学基金: 双分子反应电子激发态势能面及非绝热动力学(20073024)

7) 国家自然科学基金:电子转移反应速率问题的理论研究(29873025)

【科研成果】

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【所获专利】

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【联合培养情况】

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【拟招收研究生情况】

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