来源:bbin官方平台 发布时间:2019.01.17 11:00










  2001.9-2006.6 北京师范大学化学学院 士(导师:方维海) 

  2005.3-2005.6 科隆大学理论与计算化学研究所 交换生(导师:Michael Dolg 

  1997.9-2001.6 安徽师范大学化学系 士(导师:朱昌青、汪乐余) 


  2009.4- 至今bbin官方平台化学系 

  2006.6-2009.1 博士后新加坡南洋理工大学物理与应用物理系(合作导师:郭哲来、蒋三平、苏海兵) 







  1.国家自然科学基金面上项目锂硫电池多硫化物传输机制的调控理论及性能研究” 2017.01-2020.12,主持; 

  2.自主创新团队项目金属卡宾诱导芳基化反应机理研究” 2016.01-2017.12,主持; 


  4.国家自然科学基金面上项目染料敏化太阳电池电极的多相自组装、量子修饰和界面态电子调控的理论研究” 2013.01-2016.12,主持; 





  (1)Liu, Hui; Duan, Jun-Xin; Qu, Deyu; Guo, Li-Ping; Xie, Zhi-Zhong* Mechanistic Insights into Asymmetric C-H Insertion Cooperatively Catalyzed by a Dirhodium(II) Complex and Chiral Phosphoric Acid Organometallics 2016, 35, 2003-2009.

  (2)Cao, Jun; Xie, Zhi-Zhong* Internal conversion and intersystem crossing in alpha,beta-enones: a combination of electronic structure calculations and dynamics simulations Physical Chemistry Chemical Physics 2016, 18, 6931-6945.

  (3)Xie, Qiao; Song, Xian-Shuang; Qu, Deyu; Guo, Li-Ping; Xie, Zhi-Zhong* DFT Study on the Rhodium(II)-Catalyzed C-H Functionalization of Indoles: Enol versus Oxocarbenium Ylide Organometallics 2015, 34, 3112-3119.

  (4)Xie, Zhi-Zhong*; Liao, Wen-Juan; Cao, Jun; Guo, Li-Ping; Verpoort, Francis; Fang, Weihai Mechanistic Insight into the Rhodium-Catalyzed O-H Insertion Reaction: A DFT Study Organometallics 2014, 33, 2448-2456.

  (5)Wang, Xu-Chao; Song, Xian-Shuang; Guo, Li-Ping; Qu, Deyu; Xie, Zhi-Zhong* Mechanistic Insight into Asymmetric N-H Insertion Cooperatively Catalyzed by a Dirhodium Compound and a Spiro Chiral Phosphoric Acid Organometallics 2014, 33, 4042-4050.

  (6)Lorpitthaya, Rujee+; Xie, Zhi-Zhong+; Sophy, K. B.; Kuo, Jer-Lai; Liu, Xue-Wei Mechanistic Insights into the Substrate-Controlled Stereochemistry of Glycals in One-Pot Rhodium-Catalyzed Aziridination and Aziridine Ring Opening Chemistry-a European Journal 2010, 16, 588-594. (+ These authors contribute equally to this work)

  (7)Xie, Zhi-Zhong; Ong, Yew-Soon; Kuo, Jer-Lai On the effects of basis-set in studying the hydration and dissociation of HF in cubic HF(H2O)(7) clusters Chemical Physics Letters 2008, 453, 13-17.

  (8)Kuo, Jer-Lai; Xie, Zhi-Zhong; Bing, Dan; Fujii, Asuka; Hamashima, Toru; Suhara, Ken-Ichiro; Mikami, Naohiko Comprehensive Analysis of the Hydrogen Bond Network Morphology and OH Stretching Vibrations in Protonated Methanol-Water Mixed Clusters, H+(MeOH)(1)(H2O)(n) (n=1-8) Journal of Physical Chemistry A 2008, 112, 10125-10133.

  (9)Xie, Zhi-Zhong; Fang, Wei-Hai A combined DFT and CCSD(T) study on electronic structures and stability of the M-2(eta(5)-CPX)(2) (M = Zn and Cd, Cp-x = C5Me5 and C5H5) complexes Chemical Physics Letters 2005, 404, 212-216.

  (10)Xie, Zhi-Zhong; Fang, Wei-Hai Electrophosphorescent divalent osmium and ruthenium complexes: A density functional theory investigation of their electronic and spectroscopic properties Journal of Molecular Structure-Theochem 2005, 717, 179-187.

  (11)Tang, Haolin; Zeng, Yan; Gao, Xiang; Yao, Bin; Liu, Dan; Wu, Jiabin; Qu, Deyu; Liu, Kang; Xie, Zhizhong; Zhang, Haining; Pan, Mu; Huang, Liang; Jiang, San Ping Octa(aminophenyl)silsesquioxane derived nitrogen-doped well-defined nanoporous carbon materials: Synthesis and application for supercapacitors Electrochimica Acta 2016, 194, 143-150.

  (12)Tang, Haolin; Xiong, Ming; Qu, Deyu; Liu, Dan; Zhang, Zijuan; Xie, Zhizhong; Wei, Xi; Tu, Wenmao; Qu, Deyang Enhanced supercapacitive performance on TiO2@C coaxial nano-rod array through a bio-inspired approach Nano Energy 2015, 15, 75-82.

  (13)Qu, Deyu; Zhu, Xinxin; Zheng, Dong; Zheng, Yunjing; Liu, Dan; Xie, Zhizhong; Tang, Haolin; Wen, Jianfeng; You, Xinhua; Xiao, Liang; Lei, Jiahen; Qu, Deyang Improve Electrochemical Hydrogen Insertion on the Carbon Materials Loaded with Pt nano-particles through H spillover Electrochimica Acta 2015, 174, 400-405.

  (14)Qu, Deyu; Tao, Youzhen; Guo, Liping; Xie, Zhizhong; Tu, Wenao; Tang, Haolin Surface Structure Sensitive Electrocatalytic Activity of Platinum Nanofilm Decorated Gold Microelectrode for Oxygen Reduction Reaction International Journal of Electrochemical Science 2015, 10, 3363-3371.

  (15)Li, Junsheng; Tang, Haolin; Chen, Rui; Liu, Dan; Xie, Zhizhong; Pan, Mu; Jiang, San Ping Highly ordered 3D macroporous scaffold supported Pt/C oxygen electrodes with superior gas-proton transportation properties and activities for fuel cells Journal of Materials Chemistry A 2015, 3, 15001-15007.

  (16)Qu, Deyu; Wen, Jianfeng; Liu, Dan; Xie, Zhizhong; Zhang, Xuran; Zheng, Dong; Lei, Jiahen; Zhong, Wei; Tang, Haolin; Xiao, Liang; Qu, Deyang Hydrogen Ion Supercapacitor: A New Hybrid Configuration of Highly Dispersed MnO2 in Porous Carbon Coupled with Nitrogen-Doped Highly Ordered Mesoporous Carbon with Enhanced H-Insertion Acs Applied Materials & Interfaces 2014, 6, 22687-22694.

  (17)Liu, Dan; Zheng, Dong; Wang, Lili; Qu, Deyu; Xie, Zhizhong; Lei, Jiaheng; Guo, Liping; Deng, Bohua; Xiao, Liang; Qu, Deyang Enhancement of Electrochemical Hydrogen Insertion in N-Doped Highly Ordered Mesoporous Carbon Journal of Physical Chemistry C 2014, 118, 2370-2374.

  (18)Jiang, Youyu; Yu, Di; Lu, Luhua; Zhan, Chun; Wu, Di; You, Wei; Xie, Zhizhong; Xiao, Shengqiang Tuning optical and electronic properties of star-shaped conjugated molecules with enlarged pi-delocalization for organic solar cell application Journal of Materials Chemistry A 2013, 1, 8270-8279.

  (19)Jiang, Youyu; Lu, Luhua; Yang, Mingyan; Zhan, Chun; Xie, Zhizhong; Verpoort, Francis; Xiao, Shengqiang Taking the place of perylene diimide: perylene tetracarboxylic tetraester as a building block for polymeric acceptors to achieve higher open circuit voltage in all-polymer bulk heterojunction solar cells Polymer Chemistry 2013, 4, 5612-5620.

  (20)Cao, Jun; Liu, Li-Hong; Fang, Wei-Hai; Xie, Zhi-Zhong; Zhang, Yong Photo-induced isomerization of ethylene-bridged azobenzene explored by ab initio based non-adiabatic dynamics simulation: A comparative investigation of the isomerization in the gas and solution phases Journal of Chemical Physics 2013, 138.

  (21)Lorpitthaya, Rujee; Xie, Zhi-Zhong; Kuo, Jer-Lai; Liu, Xue-Wei Stereocontrolled intramolecular aziridination of glycals: Ready access to aminoglycosides and mechanistic insights from DFT studies Chemistry-a European Journal 2008, 14, 1561-1570.

  (22)Li, Juan; Ai, Yue-Jie; Xie, Zhi-Zhong; Fang, Wei-Hai How CO binds to hexacoordinated heme in neuroglobin protein Journal of Physical Chemistry B 2008, 112, 8715-8723.

  (23)Cao, X. Y.; Li, Q. S.; Moritz, A.; Xie, Zhi-Zhong.; Dolg, M.; Chen, X. B.; Fang, W. H. Density functional theory studies of actinide(III) motexafins (An-Motex(2+), An = Ac, Cm, Lr). Structure, stability, and comparison with lanthanide(III) motexafins Inorganic Chemistry 2006, 45, 3444-3451.

  (24)Lu, L. L.; Zhu, S. F.; Liu, X. Z.; Xie, Zhi-Zhong; Yan, X. Highly selective chromogenic ionophores for the recognition of chromium(III) based on a water-soluble azocalixarene derivative Analytica Chimica Acta 2005, 535, 183-187