Lab of Computational Chemistry and Drug Design

Dr. Zhang Xinhao

张欣豪 Xinhao Zhang
Assoc. Prof. (2011 ~ )
Ph. D. the Hong Kong University of Science and Technology
zhangxh at pkusz.edu.cn

Zhang, Xinhao

School of Chemical Biology and Biotechnology
Peking University Shenzhen Graduate School

Room G-201B, Building F, SCBB, Peking University Campus,

University Town, Lishui Road, Xili Town, Nanshan District,

Shenzhen, P.R. China.  518055

Tel:        86-0755-26037219

Email:   zhangxh at pkusz.edu.cn



2011 – present:       Associate Professor, Peking University Shenzhen Graduate School

2008 – 2010:         Postdoctoral research at Technische Universität Berlin

Physical Organic Chemistry; Advisor: Prof. Dr. Drs. h.c. Helmut Schwarz

2002 – 2007:          Ph. D in Chemistry, the Hong KongUniversity of Science and Technology

Theoretical Organic Chemistry; Advisor: Prof. Yun-Dong Wu

1998 – 2002:          B.Sc. in Chemistry, University of Science and Technology of China



2008 – 2010:          Alexander von Humboldt Research Fellowship

1999 – 2001:          Excellent Student Scholarship, USTC

1999:                   Champion of Coca Cola Cup, the 10th Debate Competition of USTC



Combining Mass spectrometry and Computational Chemistry to

  • Understand reaction mechanism in catalysis and search for promising catalyst
  • Construct an energetic database of metal-biomolecule interactions and new force fields
  • Study protein-ligand interaction and design novel inorganic drug
  • Develop chiral recognition system in gas phase



  • 60 articles in peer-reviewed journals and 2 book chapters (see attached list)
  • 13 contributions at 16 conferences and symposiums, including 5 oral/invited presentations
北京大学深圳研究生院深圳市南山区深圳大学城北京大学校区F栋G201B,518055电话:     86-0755-26037219    Email:
zhangxh at pkusz.edu.cn


2011 – 现在:         副教授,博导       北京大学深圳研究生院

2008 -2010:          洪堡学者              柏林工业大学 (Technische Universität Berlin)

物理有机化学      导师: Prof. Dr. Drs. h.c. Helmut Schwarz

2002 – 2007:          博士                     香港科技大学

理论有机化学      导师: 吴云东 院士

1998 – 2002:          学士(化学)      中国科学技术大学


2012:                    深圳市海外高层次人才

2012:                  深圳市高层次人才—地方领军人才

2008 – 2010:          亚历山大∙冯∙洪堡奖学金

1999 – 2001:          中国科大优秀奖学金

1999:                   可口可乐杯——中国科大第10届辩论赛冠军




  • 理解各类催化反应机理及筛选新催化剂
  • 建立金属离子-生物小分子结合能的数据库并发展新的无机力场和过渡态力场
  • 研究蛋白质-配体相互作用及设计新型无机药物
  • 开发气相中的手性分子识别



  • 已发表60 篇期刊论文,2篇书籍章节,详见附表
  • 共参加16次学术会议,并作海报9次,报告5次



1.  Guan-Wu Wang*, Xin-Hao Zhang, Huan Zhan, Qing-Xiang Guo, and Yun-Dong Wu “Accurate Calculation, Prediction, and Assignment of 3He NMR Chemical Shifts of Helium-3-Encapsulated Fullerenes and Fullerene Derivatives” J. Org. Chem.200368, 6732-6738

2. Haichuan Liu, Shihe Yang,* Xin-Hao Zhang, Yun-Dong Wu,*  “Unusual Chemistry of the Complex Mg.+(2-Fluoropyridine) Activated by the Photoexcitation of Mg.+” J. Am. Chem. Soc.2003125, 12351-12357

3.  Haichuan Liu, Xin-Hao Zhang, Changsheng Wang, Wenyue Guo, Yun-Dong Wu,* and Shihe Yang,* “Effects of Aromatic Substitutions on the Photoreactions in Mg.+(C6HnF2X4-n) (X=F, CH3) Complexes: Formation and Decomposition of Benzyne Radical Cations” J. Phys. Chem. A. 2004108, 3356-3366

4.  Laurel A. Morton, Xin-Hao Zhang, Ruitao Wang, Zhenyang Lin,* Yun-Dong Wu,* and Zi-Ling Xue,* “An Unusual Exchange between Alkylidyne Alkyl and Bis(alkylidene) Tungsten Complexes Promoted by Phosphine Coordination: Kinetic, Thermodynamic, and Theoretical Studies” J. Am. Chem. Soc.2004126, 10208-10209

5.Haichuan Liu, Xin-Hao Zhang, Yun-Dong Wu*, Shihe Yang,* “Fluorine-substitution induced switching of dissociation patterns of C6H4+. produced by photoelimination of MgF2 from the complexes of Mg+.(multifluorobenzene)” Phys. Chem. Chem. Phys.20057, 826-831

6. Xin-Hao Zhang, Yun-Dong Wu,* “A Theoretical Study on the Mechanism of the Reductive Half-Reaction of Xanthine Oxidase” Inorg. Chem.200544, 1466-1471

7. Tianniu Chen, Xin-Hao Zhang, Changsheng Wang, Shujian Chen, Zhongzhi Wu, Liting Li, Karn R. Sorasaenee, Jonathan B. Diminnie, Hongjun Pan, Ilia A. Guzei, Arnold L. Rheingold, Yun-Dong Wu,* and Zi-Ling Xue,* “A Tungsten Silyl Alkylidyne Complex and Its Bis(alkylidene) Tautomer. Their Interconversion and an Unusual Silyl Migration in Their Reaction with Dioxygen” Organometallics.200524, 1214-1224
8. Ruitao Wang, Xin-Hao Zhang, Shu-Jian Chen, Xianghua Yu, Chang-Sheng Wang, David B. Beach, Yun-Dong Wu,* and Zi-Ling Xue,* “Reactions of d0 Group 4 Amides with Dioxygen. Preparation of Unusual Oxo Aminoxy Complexes and Theoretical Studies” J. Am. Chem. Soc.2005127, 5204-5211
9. 张欣豪, 吴云东 “有机合成反应和计算化学——不对称催化反应机理的理论研究” 《现代有机化学进展》 吴毓林、麻生明、戴立信 编辑; 化学工业出版社, 2005
10. Chuang-Chuang Li, Shuang Liang, Xin-Hao Zhang, Zhi-Xiang Xie, Jia-Hua Chen, Yun-Dong Wu,* and Zhen Yang,* “Exploring an Expedient IMDA Reaction Approach to Construct the Guanacastepene Core” Org. Lett.20057, 3709-3712
11. Chuang-Chuang Li, Cui-Hua Wang, Bo Liang, Xin-Hao Zhang, Lu-Jiang Deng, Shuang Liang, Jia-Hua Chen, Yun-Dong Wu,* Zhen Yang,* “Synthetic Study of 1,3-Butadiene-Based IMDA Approach to Construct a [5-7-6] Tricyclic Core and Its Application to the Total Synthesis of C8-epi-Guanacastepene O” J. Org. Chem.200671, 6892-6897
12. Hai-Chuan Liu, Xin-Hao Zhang, Changsheng Wang, Yun-Dong Wu,* and Shihe Yang,* “Pyridyne radical cations produced by photodissociation of Mg+. (multifluoro-pyridine) complexes: A combined experimental and theoretical studyPhys. Chem. Chem. Phys.20079, 607-615
13. Shu-Jian Chen, Xin-Hao Zhang, Xianghua Yu, He Qiu, Glenn P. A. Yap, Ilia A. Guzei, Zhenyang Lin,* Yun-Dong Wu,* and Zi-Ling Xue,* “Reaction of Ta(NMe2)5 with O2.  Formation of Aminoxy and Unusual (Aminomethyl)amide Oxo Complexes and Theoretical Studies of the Mechanistic Pathways” J. Am. Chem. Soc.2007129, 14408-14421
14. Xin-Hao Zhang, Lung Wa Chung, Zhenyang Lin,* Yun-Dong Wu,* “DFT Study on the Mechanism of Hydrosilylation of Unsaturated Compounds with Neutral Hydrido(hydrosilylene)tungsten Complex”  J. Org. Chem., 200873, 820-829
15. Yun-Dong Wu, LungWa Chung, Xin-Hao Zhang “Hydrosilylation Reactions Discovered in the Last Decade: Combined Experimental and Computational Studies on the New Mechanism” In Computational Modeling for Homogeneous and Enzymatic Catalysis: A Knowledge-Base for Designing Efficient Catalysts K. Morokuma; D. G. Musaev Ed. Wiley-VCH: Weinheim, 2008
16. Xin-Hao Zhang, Shujian Chen, Hu Cai, Hee-Jung Im, Tianniu Chen, Xianghua Yu, Zhenyang Lin,* Yun-Dong Wu,* and Zi-Ling Xue,* “Unexpected Formation of (Dimethylaminomethyl) methylamide Complexes from the Reactions between Metal Chlorides and Lithium Dimethylamide” Organometallics, 2008, 27 , 1338–1341.
17. Xinhao Zhang, Maria Schlangen, Mu-Hyun Baik, Yavuz Dede, Helmut Schwarz,* “DFT Studies on the Thermal Activation of Molecular Oxygen by Bare [Ni(H)(OH)]+” Helv. Chim. Acta,200992151–164.
18. Francesca R. Novara, Xinhao Zhang, Detlef Schröder, Helmut Schwarz,* “Gaseous Ni+complexes with BINOL derivatives and chiral esters in the gas phase: an experimental and theoretical investigation” Collect. Czech. Chem. Commun.2009,74255-273.
19. Shenglai Yao, Yun Xiong, Xinhao Zhang, Maria Schlangen, Helmut Schwarz, Carsten, Milsmann, Matthias Driess,* “Facile Dissociation of [(LNiII)2E2] Dichalcogenides: Evidence for [LNiIIE2] Superselenides and Supertellurides in Solution” Angew. Chem. Int. Ed.,2009484551-4554.
20. Yavuz Dede,Xinhao Zhang, Maria Schlangen, Helmut Schwarz, Mu-Hyun Baik,*”A Redox Non-Innocent Ligand Controls the Life Time of a Reactive Quartet Excited State – An MCSCF Study of [Ni(H)(OH)]+ ” J. Am. Chem. Soc.2009131, 12634-12642.
21. Xinhao Zhang, Helmut Schwarz,* “A DFT-based Analysis of the Grossly Varying Reactivity Pattern in Room-temperature Activation and Dehydrogenation of CH4 by Main-group Atomic M+ (M = Ga, Ge, As, and Se) ” Chem. Eur. J.200915, 11559-11565.
22.Shujian Chen, Xinhao Zhang, Zhenyang Lin,* Yun-Dong Wu,* Zi-Ling Xue,* “Reactivities of d0 transition metal complexes toward oxygen. Synthetic and mechanistic studies” Sci. China Ser. B.200952, 1723-1733.

23. Xinhao Zhang, Waltraud Zummack, Detlef Schröder, Frank A. Weinhold, Helmut Schwarz,* “Isotope-sensitive Degenerate [1.3]-Hydrogen Migration versus Competitive Enol-Keto Tautomerization” Chem. Eur. J. 200915, 11815-11819.

24. Xinhao Zhang, Helmut Schwarz,* “Generation of Gas-Phase Nanosized Vanadium-Oxide Clusters from a Mononuclear Precursor by Solution Nucleation and Electrospray Ionization” Chem. Eur. J.201016, 1163-1167.

25. Gregory K. Koyanagi, V. Kapishon, Diethard K. Bohme,* Xinhao Zhang, Helmut Schwarz* “Reactivity Pattern in the Room-temperature Activation of NH3 by the Main-group Atomic Ions Ga+, Ge+, As+ and Se+” Eur. J. Inorg. Chem. 2010, 1516-1521.

26. Xinhao Zhang,* Helmut Schwarz* “Bonding in Cationic MCH2+ (M = K-La, Hf-Rn): A Theoretical Study on Periodic Trends” Chem. Eur. J.201016, 5882-5888 (VIP).

27. Andrea Božović, Stefan Feil, Gregory K. Koyanagi, Albert A. Viggiano, Xinhao Zhang, Maria Schlangen, Helmut Schwarz,* Diethard K. Bohme* “Conversion of Methane to Methanol: Nickel, Palladium and Platinum (d9) Cations as Catalysts for the Oxidation of Methane by Ozone at Room Temperature” Chem. Eur. J.201016, 11605-11610.

28. Xinhao Zhang, Burkhard Butschke, Helmut Schwarz2* “N2 Activation by a Hafnium Complex: A DFT Study on CO-assisted Dinitrogen Cleavage and Functionalization” Chem. Eur. J.201016, 12564-12569.

29.  Shenglai Yao, Xinhao Zhang, Yun Xiong, Helmut Schwarz, Matthias Driess,* “Isomerization of an N-Heterocyclic Germylene to an Azagermylidenebenzene and Its Coupling to a Unique Bis(germylene) ” Organometallics201029, 5353-5357.

30. Xinhao Zhang,* Helmut Schwarz* “Thermal Activation of Methane by Diatomic Metal Oxide Radical Cations: PbO+⋅ as One of the Missing Pieces” ChemCatChem 20102, 1391-1394.

31. Robert Kretschmer, Xinhao Zhang, Maria Schlangen, Helmut Schwarz* “Thermal Activation of N-H Bonds by Transition-Metal Oxide Cations: Does a Hierarchy Exist in the First Row?” Chem. Eur. J.201117, 3886-3892.

32. Xinhao Zhang,* Helmut Schwarz* “Bonding in cationic MOHn+ (M = K − La, Hf − Rn;  n = 0–2): DFT performances and periodic trends” Theor. Chem. Acc. 2011129, 389-399.

33. Yun-Fang Yang, Ting Shi, Xin-Hao Zhang, Zong-Xun Tang, Zhen-Yi Wen, Jun-Min Quan, Yun-Dong Wu* “Theoretical Studies on the Mechanism and Stereoselectivity of Rh(Phebox)-catalyzed Asymmetric Reductive Aldol Reaction” Org. Biomol. Chem.20119, 5845-5855.

34. Kai Chen, Zhe-Chen Wang, Maria Schlangen, Yun-Dong Wu, Xinhao Zhang,* Helmut Schwarz* “Thermal Activation of Methane and Ethene by Bare MO.+ (M=Ge, Sn, and Pb): A Combined Theoretical/Experimental Study ” Chem. Eur. J.201117, 9619-9625. (Cover)

35. Yun-Fang Yang, Gui-Juan Cheng, Jun Zhu, Xinhao Zhang,* Shigeyoshi Inoue,* and Yun-Dong Wu* ” Silicon-Containing Formal 4π-Electron Four-Membered Ring Systems: Antiaromatic, Aromatic, or Nonaromatic? ” Chem. Eur. J.201218, 7516-7524.

36. Qian Peng, Hong Yan, Xinhao Zhang, Yun-Dong Wu,* Conjugate Addition vs Heck Reaction: A Theoretical Study on Competitive Coupling Catalyzed by Isoelectronic Metal (Pd(II) and Rh(I)). J. Org. Chem. 201277, 7487-7496.

37. Kun Zhao, Gui-Juan Cheng, Hongzhi Yang, Hai Shang, Xinhao Zhang, Yun-Dong Wu,* Yefeng Tang,* Total Synthesis of Incarvilleatone and Incarviditone: Insight into Their Biosynthetic Pathways and Structure Determination. Org. Lett. 201214, 4878-4881.

38. Nicolas Dietl, Xinhao Zhang, Chiristian van der Linde, Martin. K. Beyer, Maria Schlangen,* Helmut Schwarz,* ” Gas-Phase Reactions of Cationic Vanadium-Phosphorus Oxide Clusters with C2Hx (x=4, 6): A DFT-Based Analysis of Reactivity Patterns” Chem. Eur. J.2013, 19, 3017-3028.

39. Ping Chen, Brenda A. Dougan, Xinhao Zhang,* Yun-Dong Wu,* Zi-Ling Xue* “Reactions of a tungsten alkylidyne complex with mono-dentate phosphines: Thermodynamic and theoretical studies” Polyhedron, 2013, 58, 30-38

40. Nicolas Dietl, Torsten Wende, Kai Chen, Ling Jiang, Maria Schlangen,* Xinhao Zhang, Knut Asmis,* Helmut Schwarz,* “Structure and Chemistry of the Heteronuclear Oxo-Cluster [VPO4] •+: A Model System for the Gas-phase Oxidation of Small Hydrocarbons” J. Am. Chem. Soc., 2013, 135, 3711–3721.

41. Gui-Juan Cheng, Li-Juan Song, Yun-Fang Yang, Xinhao Zhang,* Olaf Wiest,* Yun-Dong Wu,* “Computational Studies on the Mechanism of the Copper-Catalyzed sp3-C-H Cross- Dehydrogenative Coupling Reaction” ChemPlusChem 2013, 78, 943-951.

42. Lizhi Zhu, Chongshan Zhou, Wei Yang, Shuzhong He, Gui-Juan Cheng, Xinhao Zhang,* Chi-Sing Lee,* “Formal Syntheses of (±)-Platensimycin and (±)-Platencin via a Dual-Mode Lewis Acid Induced Cascade Cyclization Approach.” J. Org. Chem. 2013, 78, 7912-7929.

43. Shengtao Ding, Li-Juan Song, Lung Wa Chung, Xinhao Zhang, Jianwei Sun, Yun-Dong Wu, Ligand-Controlled Remarkable Regio- and Stereodivergence in Intermolecular Hydrosilylation of Internal Alkynes: Experimental and Theoretical Studies. J. Am. Chem. Soc. 2013, 135, 13835-13842.

44.Yun-Fang Yang, Gui-Juan Cheng, Peng Liu, Dasheng Leow, Tian-Yu Sun, Ping Chen, Xinhao Zhang, Jin-Quan Yu,* Yun-Dong Wu,* Ken N. Houk,* Palladium-Catalyzed meta-Selective C–H Bond Activation with a Nitrile-Containing Template: A Computational Study on Mechanism and Origins of Selectivity J. Am. Chem. Soc. 2014, 136, 344-355.

45.Gui-Juan Cheng, Yun-Fang Yang, Peng Liu, Ping Chen, Tian-Yu Sun, Gang Li, Xinhao Zhang, Ken N. Houk,* Jin-Quan Yu,* Yun-Dong Wu,* Role of N-Acyl Amino Acid Ligands in Pd(II)-Catalyzed Remote C–H Activation of Tethered Arenes J. Am. Chem. Soc. 2014, 136, 894-897.

46.Liping Xu, Margaret J. Hilton, Xinhao Zhang, Per-Ola Norrby,* Yun-Dong Wu,* Matthew S. Sigman,* Olaf Wiest,* Mechanism, Reactivity, and Selectivity in Palladium-Catalyzed Redox-Relay Heck Arylations of Alkenyl Alcohols J. Am. Chem. Soc. 2014, 136, 1960-1967.

47.Pingping Duan, Yunfang Yang, Rong Ben, Yiyong Yan, Lu Dai, Mei Hong, Yun-Dong Wu, Dongqi Wang,* Xinhao Zhang,* Jing Zhao,* Palladium-catalyzed benzo[d]isoxazole synthesis by C-H activation/[4 + 1] annulations. Chem. Sci. 2014, 5, 1574-1578.

48.Fengtao Zhou, Gui-Juan Cheng, Wenqiang Yang, Yan Long, Shasha Zhang, Yun-Dong Wu, Xinhao Zhang,* Qian Cai* Enantioselective Formation of Cyano-Bearing All-Carbon Quaternary Stereocenters: Desymmetrization by Copper-Catalyzed N-Arylation. Angew. Chem. Int. Ed. 2014, 53, 9555-9559.

49.Huan Sun , Chengming Wang , Yun-Fang Yang , Ping Chen , Yun-Dong Wu *, Xinhao Zhang *, Yong Huang * Synthesis of Indolo[2,1-a]isoquinolines via a Triazene-Directed C–H Annulation Cascade J. Org. Chem. 2014, 79, 11863-11872

50.Yun-Fang Yang, Lung Wa Chung, Xinhao Zhang, K.N. Houk,* Yun-Dong Wu,* Ligand-Controlled Reactivity, Selectivity, and Mechanism of Cationic Ruthenium-Catalyzed Hydrosilylations of Alkynes, Ketones, and Nitriles: A Theoretical Study, J. Org. Chem. 2014, 79, 8856-8864.

51.Gui-Juan Cheng, Xinhao Zhang, Lung Wa Chung, Liping Xu, Yun-Dong Wu,* Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions, J. Am. Chem. Soc. 2015, 137, 1706-1725

52.Jialing Shi, Ting Wang, Yusha Huang, Xinhao Zhang,* Yun-Dong Wu,* Qian Cai,* Pd-Catalyzed Asymmetric Intramolecular Aryl C–O Bond Formation with SDP(O) Ligand: Enantioselective Synthesis of (2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methanols, Org. Lett. 2015, 17, 840-843.

53.Shengtao Ding, Li-Juan Song, Yong Wang, Xinhao Zhang,* Lung Wa Chung,* Yun-Dong Wu,* Jianwei Sun,* Highly Regio- and Stereoselective Hydrosilylation of Internal Thioalkynes under Mild Conditions Angew. Chem. Int. Ed. 2015, 54, 5632-5635

54.Gui-Juan Cheng, Ping Chen, Tian-Yu Sun, Xinhao Zhang,* Jin-Quan. Yu,* Yun-Dong Wu,* A Combined IM-MS/DFT Study on [Pd(MPAA)]-Catalyzed Enantioselective C-H Activation: Relay of Chirality through a Rigid Framework Chem. Eur. J., 2015, 21, 11180-11188

55.Yong-Hui Sun, Tian-Yu Sun, Yun-Dong Wu, Xinhao Zhang,* Yu Rao,* A diversity-oriented synthesis of bioactive benzanilides via a regioselective C(sp2)-H hydroxylation strategy. Chem. Sci.2016, 7, 2229-2238

56.Tian-Yu Sun, Xiao Wang, Hao Geng, Yaoming Xie, Yun-Dong Wu, Xinhao Zhang,* Henry F. Schaefer III,* Why does Togni’s reagent I exist in the high-energy hypervalent iodine form? Re-evaluation of benziodoxole based hypervalent iodine reagents. Chem. Commun. 2016, 52, 5371-5374

57.Le Liu, Tonghuan Zhang, Yun-Fang Yang, Daisy Zhang-Negrerie, Xinhao Zhang, Yunfei Du,* Yun-Dong Wu,* Kang Zhao,* Metal-Free Synthesis of 3-Arylquinolin-2-ones from Acrylic Amides via a Highly Regioselective 1,2-Aryl Migration: An Experimental and Computational Study. J. Org. Chem. 2016, 81, 4058-4065

58.Xinhao Zhang,* Lung Wa Chung,* Yun-Dong Wu,* New Mechanistic Insights on the Selectivity of Transition-Metal-Catalyzed Organic Reactions: The Role of Computational Chemistry. Acc. Chem. Res. 2016, 49, 1302-1310

59.Huan Sun, Yi Zhang, Ping Chen, Yun-Dong Wu,* Xinhao Zhang,* Yong Huang,* Ligand-Assisted Palladium(II)/(IV) Oxidation for sp3 C-H Fluorination. Adv. Synth. Catal. 2016, 358 (12), 1946-1957

60.Li-Juan Song, Shengtao Ding, Yong Wang, Xinhao Zhang,* Yun-Dong Wu,* Jianwei Sun,* Ir-Catalyzed Regio- and Stereoselective Hydrosilylation of Internal Thioalkynes: A Combined Experimental and Computational Study. J. Org. Chem. 2016, ASAP, DOI: 10.1021/acs.joc.6b00854

1. 张欣豪, 吴云东, “Importance of Glutamic acid residue to the activity of reductive half reaction of xanthine oxidase: A theoretical study” 第九届全国量子化学学术会议, 桂林, 中国, 10月 9 – 11日,2005
2. Xin-Hao Zhang, Lung Wa Chung, Zhenyang Lin, Yun-Dong Wu “DFT Study on the Mechanism of Hydrosilylation of Unsaturated Compounds with Neutral Hydrido(hydrosilylene)tungsten Complex” American Chemical Society 233rd National Meeting & Exposition,Chicago, IL USAMarch 25-29, 2007
3. Francesca R. Novara, Xinhao Zhang, Detlef Schröder, Helmut Schwarz, “Dehydrogenation of Chiral Alcohols Mediated by (BINOLato)Ni+ Complexes: A Combined Experimental & Computational Study” The 2nd EuCheMS Chemistry CongressTurin, Italy, September 16-20, 2008
4. Xinhao Zhang, Helmut Schwarz, “Formation, structure and reactivity of vanadium-oxide clusters in the gas phase: a combined experimental and computational study” The 18th International Mass Spectrometry Conference,Bremen, Germany, Aug. 30 – Sep. 4, 2009
5. Xinhao Zhang, Burkhard Butschke, Helmut Schwarz, “N2 Activation by a Hafnium Complex: A DFT Study on CO-assisted Dinitrogen Cleavage and Functionalization” The 3rd EuCheMS Chemistry CongressNürnberg, Germany, August 29 – September 2, 2010
6. 张欣豪, 陈凯,吴云东, Helmut Schwarz, “Thermal Activation of Methane by Diatomic Metal-Oxide Radical Cations: Interplay Between Theory and Experiment” 11届全国量子化学学术会议, 合肥, 中国, 5月27 – 30日,2011
7. 张欣豪, 陈凯,吴云东, Helmut Schwarz, “金属氧化物离子对甲烷的活化:理论与实验的互动” (邀请报告) 中国化学会第28届学术年会, 成都, 中国, 4月13 – 16日,2012
8. Xinhao Zhang, “Mass Spectrometry and Computational Chemistry: a Great Partnership” (invited) BIT’s 2nd Annual Conference and EXPO of AnalytiX-2013, 苏州,中国,3月21~23日,2013