Group Leader

Xin XU



  1. Dr. Sc. degree in Chemistry in 1991, Xiamen University

  2. B. Sc. degree in Chemistry in 1985, Xiamen University


Work experience

  1. 2020.8- Associate Editor of JACS Au

  2. 2020.7-2023.7, Editorial Committee Member of Acta Physico-Chimica Sinica

  3. 2019.1-2021.12, Editorial Board of Molecular Physics (Taylor & Francis)

  4. 2018.12-2020.12, Editorial Board of Electronic Structure (IOP Publishing)

  5. 2016.1-, Member of Academic Committee, State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Physical Chemistry.

  6. 2015.5-, Editorial Committee Member of Theoretical Chemistry Accounts.

  7. 2013.1-2013.2, Ecole Normale Supérieure de Lyon.

  8. 2010.5-present, Chair Professor, Department of Chemistry, Fudan University, China.

  9. 2006-2010, Lu-Jia-Xi Chair Professor, Xiamen University

  10. 2003.11-present, Professor, Member of Academic Committee, State Key Lab of Physical Chemistry on Solid Surfaces, China.

  11. 2004.8-2008.8, Guest Professor, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, China.

  12. 2000.3-2003.2, Visiting Associate at California Institute of Technology, USA.

  13. 1995.7-8; 1995.11-1996.3; 1996.9-9; 1999.2-4; 1999.10-12; 2003.12-12; Visiting Professor of Kyoto University, Japan.

  14. 1996.11-2003.11, Professor, Deputy director, State Key Lab of Physical Chemistry on Solid Surfaces, China.

  15. 1999.1-present, Editorial Committee Member of Chemical Research and Application

  16. 1998.12-present, Professor with the right to offer a Ph.D degree.

  17. 1998.10-2002.10, Committee Member of the Chinese Chemical Society.

  18. 1996.7-present, Guest Professor, Department of Chemistry, Hebei University, China.

  19. 1995.12-present, Professor, Department of Chemistry, Xiamen University, China.

  20. 1993.6-1995.11, Associated professor, Department of Chemistry, Xiamen University, China

  21. 1991.6-1993.6, Post-doctoral fellowship, Fujian Institute of Research on the Structure of Matter

Honors & Awards

  1. -1993, Prize for Outstanding Paper of Post-doctors, Issued by the Academic Committee of post-doctoral fellowship in China.

  2. -1994, Key Young Professor of Xiamen University, Issued by Xiamen University

  3. -1995, Qinyuan Prize for Achievements in Science, Issued by Xiamen University

  4. -1995, 10 Outstanding Young Chemists of 1995, Issued by Chemical Society of China

  5. -1994-1997, National Natural Science Foundation for Young Scientists

  6. -1995-1998, Special Research Foundation from State Education Commission of China

  7. -1998-2000, Reward Fund from Fok Ying Tung Foundation

  8. -2000-2005, Reward Fund from State Education Commission of China for Outstanding Young Professors in Chinese Universities

  9. -2006-2009, Reward Fund from National Natural Science Foundation for Outstanding Young Scientists

  10. -2006-2010, Min-Jiang Professorship of Fujian province.

  11. -2006-2010, Lu-Jia-Xi Chair professor of Xiamen Univ.

  12. -2010-, Chair Professor of Fudan Univ.

  13. -2019 Award for Excellence in Scientific Research in Higher Education (Science and Technology), First Class of the Natural Science Award.

Research Interests Details >

Density functional theory and its applications


Selected Publications More >

2. Zhengxiang Gu, Hao Shen, Zheng Chen, Yaoyue Yang, Chao Yang, Yali Ji, Yuhang Wang, Chan Zhu, Junlang Liu, Jun Li, Tsun-Kong Sham, Xin Xu*, Gengfeng Zheng*, Efficient electrocatalytic CO2 reduction to C2+ alcohols at defect-site-rich Cu surface, Joule, 2021, 5(2), 429-440. DOI: 10.1016/j.joule.2020.12.011.

3. Jingwei Weng, Maohua Yang, Wenning Wang*, Xin Xu*, Zhong-Qun Tian , Revealing Thermodynamics and Kinetics of Lipid Self-Assembly by Markov State Model Analysis, J. Am. Chem. Soc., 2020, 142(51) 21344-21352. DOI: 10.1021/jacs.0c09343

4. Yonghao Gu and Xin Xu*, A Correlation-Relaxation-Balanced Direct Method at the Second Order Perturbation Theory for Accurate Ionization Potential Predictions, Phys. Chem. Chem. Phys., 2020, 22, 22342-22348. DOI: 10.1039/D0CP03430D

5. Igor Ying Zhang*, Xin Xu*, On the Top Rung of Jacob’s Ladder of Density Functional Theory: Toward Resolving the Dilemma of Self-Interaction Error and Non-Dynamic Correlation Error, WIRES: Comput. Mol. Sci., 2020, 11, e1490. DOI: 10.1002/wcms.1490

6. Zhangyun Liu, Zheng Chen, Jinyang Xi, Xin Xu*, An Accurate Single Descriptor for Ion-pi Interactions, National Science Review2020, 7(6), 1036-1045

7. He Wang, Tonghao Shen, Sai Duan, Zheng Chen, Xin Xu*, Bistable Phenomena in CO Oxidation on Metal Surfaces: An Understanding from Extended Phenomenological Kinetics (XPK) Simulations. ACS Catalysis2019, 9, 11116-11124.

8. Na Cao, Zheng Chen, Ketao Zang, Jie Xu, Jun Zhong, Jun Luo, Xin Xu*, Gengfeng Zheng*,  Doping Strain Induced Bi-Ti(3+) Pairs for Efficient N2 Activation and Electrocatalytic Fixation. Nat. Commun2019, 10, 2877.

9. Neil Qiang Su, Xin Xu*, Insights into Direct Methods for Predictions of Ionization Potential and Electron Affinity in Density Functional Theory. The Journal of Physical Chemistry Letters 2019, 10, 2692-2699.

10. Igor Ying Zhang, Xin Xu*, Simultaneous Attenuation of Both Self-Interaction Error and Nondynamic Correlation Error in Density Functional Theory: A Spin-Pair Distinctive Adiabatic-Connection Approximation. The Journal of Physical Chemistry Letters 2019, 10, 2617-2623.

11. Zheng Chen, He Wang, Neil Qiang Su, Sai Duan, Tonghao Shen, Xin Xu*, Beyond Mean-Field Microkinetics: Toward Accurate and Efficient Theoretical Modeling in Heterogeneous Catalysis. ACS Catalysis 2018, 8, 5816-5826.

12. Neil Qiang Su, Zhenyu Zhu, Xin Xu*, Doubly hybrid density functionals that correctly describe both density and energy for atoms. Proceedings of the National Academy of Sciences of the United States of America 2018, 115, 2287-2292.

13. Yifei Wang, Zheng Chen, Peng Han, Yonghua Du, Zhengxiang Gu, Xin Xu*,  Gengfeng Zheng*, Single-Atomic Cu with Multiple Oxygen Vacancies on Ceria for Electrocatalytic CO2 Reduction to CH4. ACS Catalysis 2018, 8, 7113-7119.

14. Neil Qiang Su and Xin Xu*, Development of New Density Functional Approximations, Annu. Rev. Phys. Chem. 2017. 68:8.1–8.28

15. Neil Qiang Su and Xin Xu*, The XYG3 type of doubly hybrid density functionals. Wiley Interdisciplinary Reviews: Computational Molecular Science 2016, 6, 721-747.

16. Neil Qiang Su and Xin Xu*, Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity Calculations. J. Chem. Theory Comput., 2016, 12, 2285-2297.

17. Rao, L.; Chi, B.; Ren, Y.; Li, Y.; Xu, X.*; Wan, J.*: DOX: A new computational protocol for accurate prediction of the protein–ligand binding structures. J. Comput. Chem. 2016, 37, 336-344.

18. Yuwei Zhou; Jianming Wu; Xin Xu*, Improving B3LYP heats of formation with three‐dimensional molecular descriptors. J. Comput. Chem. 2016, 37, 1175-1190.

19. Jinyang Xi; Xin Xu*, Understanding the anion-[small pi] interactions with tetraoxacalix[2]arene[2]triazine. Phys. Chem. Chem. Phys., 2016, 18, 6913-6924.

20. N. Q. Su, X. Xu,* Error Accumulations in Adhesive Energies of Dihydrogen Molecular Chains: Performances of the XYG3 Type of Doubly Hybrid Density Functionals, J. Phys. Chem. A, 2015, 119, 1590−1599

21. N. Q. Su, X. Xu,* H + H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: Validation of the density functionals, J. Chem. Phys., 2015, 142, 084107

22. N. Q. Su, X. Xu,* Integration Approach at the Second-Order Perturbation Theory: Applications to Ionization Potential and Electron Affinity Calculations, J. Comput. Theor. Chem., 2015, 11, 4677-4688

23. N. Q. Su, X. Xu,* Toward the Construction of Parameter-Free Doubly Hybrid Density Functionals, Int. J. Quant. Chem., 2015, 115, 589-595

24. Zu-Yong Gong, Sai Duan*, Guangjun Tian, Jun Jinag, Xin Xu*, and Yi Luo, Infrared spectra of small anionic water clusters from density functional theory and wavefunction theory calculations, Phys. Chem. Chem. Phys., 2015, 17, 12698-12707

25. I. Y. Zhang and X. Xu, A New-Generation Density Functional Towards Chemical Accuracy for Chemistry of Main Group Elements, SpringerBriefs in Molecular Science, Springer Heidelberg, 2014, ISBN 978-3-642-40420-7, DOI 10.1007/978-3-642-40421-4

26. Rao, L.; Zhang, I. Y.; Guo, W.; Feng, L.; Meggers, E.; Xu, X. *, Nonfitting protein–ligand interaction scoring function based on first-principles theoretical chemistry methods: Development and application on kinase inhibitors. J. Comput. Chem. 2013, 34 (19), 1636-1646.

27. Neil Qiang Su and Xin Xu* , Construction of a parameter-free doubly hybrid density functional from adiabatic connection. J. Chem. Phys., 2014, 140, 18A512

28. Shen, T.; Su, N. Q.; Wu, A. Xu, X.*, Perturbative treatment of anharmonic vibrational effects on bond distances: An extended langevin dynamics method. J. Comput. Chem. 2014, 35 (6), 467-478.

29. I. Y. Zhang and X. Xu*, Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density Functional,  J. Phys. Chem. Lett. 2013, 4 (10), 1669-1675.

30. Su, N. Q.; Zhang, I. Y.; Xu, X.*, Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment. J. Comput. Chem. 2013, 34 (20), 1759-1774.

31. Sun, M.; Zhang, I. Y.; Wu, A.; Xu, X.*, Accurate prediction of nuclear magnetic resonance shielding constants: Towards the accuracy of CCSD(T) complete basis set limit. J. Chem. Phys. 2013, 138 (12), 124113-9.

32. Wenping Guo, Anan Wu, Igor Ying Zhang, and Xin Xu*, XO: An Extended ONIOM Method for Accurate and Efficient Modeling of Large Systems, J. Comput. Chem., 33(2012)2142 (Cover Paper)

33. Igor Ying Zhang, and Xin Xu*, Gas-Phase Thermodynamics as a Validation of Computational Catalysis on Surfaces: A Case Study of Fischer-Tropsch Synthesis, ChemPhysChem., 13(2012)1486-1494 (Very Important Paper)

34. Anan Wu, Xin Xu*, DCMB that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large molecules, J. Comput. Chem., 33(2012)1421-1432

35. Sai Duan, Xin Xu,* Yi Luo* and Zhong-Qun Tian, Molecular polarization bridging physical and chemical enhancements in surface enhanced Raman scattering, Chem. Commun., 47(2011), 11438-11440. (Hot Article)

36. Igor Ying Zhang, Xin Xu*, Yousung Jung*, and William A. Goddard III*, A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz, Proc. Natl. Acad. Sci. USA, 108(2011) 19896-19900

37. Igor Ying Zhang, Xin Xu*, Doubly hybrid density functional for accurate description of thermochemistry, thermochemical kinetics and nonbonded interactions, International Reviews in Physical Chemistry, 30(2011), 115-160

38. Ru-Ming Yuan, Gang. Fu, Xin Xu*, Hui-Lin Wan*, Bronsted-NH4+ mechanism versus nitrite mechanism: new insight into the selective catalytic reduction of NO by NH3, Phys. Chem. Chem. Phys., 13(2011), 453-460

39. Li Rao, Qiang Cui*, and Xin Xu*, Electronic Properties and Desolvation Penalties of Metal Ions Plus Protein Electrostatics Dictate the Metal Binding Affinity and Selectivity in the Copper Efflux Regulator, J. Am. Chem. Soc., 132(2010), 18092–18102

40. Jianming Wu, Igor Ying Zhang and Xin Xu* The X1s Method for Accurate Bond Dissociation Energies, ChemPhysChem, 11(2010), 2561-2567

41. Igor Ying Zhang, Jianming Wu and Xin Xu* Extending the reliability and applicability of B3LYP, Chem. Commun., 46(2010), 3057. (Feature Article)

42. Ying Zhang, Xin Xu*, and William A. Goddard III* ‘Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics’, Proc. Natl. Acad. Sci. USA, 106(2009) 4963-4968.

43. Li Rao, Hongwei Ke, Gang Fu, Xin Xu*, and Yijing Yan, Performance of Several Density Functional Theory Methods on Describing Hydrogen-Bond Interactions, J. Chem. Theory Comput., 5(1)(2009)86-96.

44. Zefeng Ren, Li Che, Minghui Qiu,  Xingan Wang, Wenrui Dong, Dongxu Dai, Xiuyan Wang and Xueming Yang*, Zhigang Sun, Bina Fu, Soo-Y. Lee, Xin Xu and Dong H. Zhang*, ‘Probing the resonance potential in the F atom reaction with hydrogen deuteride with spectroscopic accuracy’, Proc. Nat. Acad. Sci, USA, 105(35)(2008) 12662-12666.

45. Xingan Wang, Wenrui Dong, Minghui Qiu, Zefeng Ren, Li Che, Dongxu Dai, Xiuyan Wang and Xueming Yang*, Zhigang Sun, Bina Fu, Soo-Y. Lee, Xin Xu and Dong H. Zhang*, ‘HF(v’=3) forward scattering in the F + H2 reaction: Shape resonance and slow-down mechanism’, Proc. Nat. Acad. Sci, USA, 105(17)(2008) 6227-6231.

46. Jianming Wu, Xin Xu*, ‘The X1 Method for Accurate and Efficient Prediction of Heats of Formation’, J. Chem. Phys., 127(2007)214105.

47. Gang Fu, Xin Xu*, Xin Lu, Huilin Wan*, ‘Mechanisms of Methane Activation and Transformation on Molybdenum Oxide Based Catalysts’, J. Am. Chem. Soc., 127(2005)3989-3996.

48. Xin Xu, and William A. Goddard III*,  The X3LYP Extended Density Functional for Accurate Descriptions of Nonbond Interactions (London Forces, electrostatics, and hydrogen bonding), spin states, and Thermochemical Properties, Proc. Natl. Acad. Sci. USA, 101(9) (2004) 2673-2677.

49. X. Xu*, X. Lu, N.Q. Wang, and Q.E. Zhang, ‘Cluster modeling of chemisorption and reactions on metal oxide surfaces’, Acta Physico-Chimica Sinica, 20 (2004) 1045-1054. (invited review)

50. Xin Xu, Jeremy Kua, Roy A. Periana, and William A. Goddard III*, ‘Structure, Bonding and Stability of Catalytica Pt(II) Catalyst: A Computational Study’, Organometallics, 22(10) (2003) 2057-2068.

51. Xin Xu, and William A. Goddard III, Peroxone Chemistry: Formation of H2O3 and ring-(HO2)(HO3) from O3/H2O2, Proc. Natl. Acad. Sci. USA, 99, 15308-15312 (2002).

52. Xin Xu, Richard P. Muller, and William A. Goddard III, The Gas Phase Reaction of Singlet Oxygen with Dry Water, a Water Catalyzed Mechanism, Proc. Natl. Acad. Sci. USA, 99(6), 3376-3381 (2002).

53. X. Xu, S.-Y. Kang and T. Yamabe, Nitridation of Si(100)-(2x1) Surface by NH3: A Quantum Chemical Cluster Model Study, Phys. Rev. Letters, 88, 076106 (2002).

54. Paul Wentworth, Jr., Lyn H. Jones, Anita D. Wentworth, Xueyong Zhu,javascript:void(0) Nicholas Larsen, Ian A. Wilson, Xin Xu, William A. Goddard III, Kim D. Janda, Albert Eschenmoser and Richard A. Lerner, Catalytic Oxidation of Water by AntibodiesScience, 293, 1806 (2001).

55. Xin Lu, Xin Xu, Nanqin Wang and Qianer Zhang, Masahiro Ehara and Hiroshi Nakatsuji, Heterolytic adsorption of H2 on ZnO(100) surface: an ab initio SPC cluster model studyJ. Phys. Chem., B103, 2689 (1999).

56. Xin Xu, Hiroshi Nakatsuji, Masahiro Ehara, Xin Lu, Nanqin Wang and Qianer Zhang, Cluster modeling of metal oxides: the influence of the surrounding point charges on the embedded cluster, Chem. Phys. Letters, 292, 282 (1998).

57. X. Xu, N.Q. Wang and Q.E. Zhang, Chemisorption on Metal Surfaces: Cluster Model Studies, Bull. Chem. Soc. Jpn., 69, 529-534 (1996).

  1. Yajing Shen, Qingshu Zheng, Zhe-Ning Chen, Daheng Wen, James H. Clark, Xin Xu*, and Tao Tu*, Highly Efficient and Selective N‑Formylation of Amines with CO2 and H2 Catalyzed by Porous Organometallic Polymers, Angew. Chem. Intl. Ed., 2021, 60(8) 4125-4132. DOI: 10.1002/anie.202011260 (Hot Paper)
  2. X. Xu, X.Lu, N.Q. Wang, Q.E. Zhang, Charge-Consistency Modelling of CO/NiO(100) Chemisorption System, Chem. Phys. Letters, 235, 541-547 (1995).
  3. X. Xu, N.Q. Wang and Q.E. Zhang, Studies on Cluster-Surface Analogy: Ab Initio Calculations for the CO/Ni Chemisorption System, Surf. Sci., 274, 378-385 (1992).