获奖与荣誉

  1. -2011年度教育部长江学者

  2. -2010-今,复旦特聘教授

  3. -2006-2010厦门大学卢嘉锡特聘教授

  4. -2006-2010福建省闽江学者

  5. -2006-2009国家杰出青年科学基金

  6. -2000-2005教育部首届青年教师奖

  7. -1998-2000霍英东青年教师奖励基金

  8. -1995-1998教育部博士点基金

  9. -1994-1997国家自然科学青年基金

  10. -1995中国化学会青年化学奖

  11. -1995厦门大学清源奖

  12. -1993首届中国博士后学术大会“优秀论文奖”

简历

  1. Bullet厦门大学学士 (1985)

  2. Bullet厦门大学博士 (1991)

  3. Bullet中国科学院福建物质结构研究所博士后(1991-1993)

  4. Bullet厦门大学教授 (1995-2010),博导(1998)

  5. Bullet日本京都大学访问教授(1995.7-8; 1995.11-1996.3; 1996.9-9; 1999.2-4; 1999.10-12; 2003.12-12)

  6. Bullet美国加州理工学院访问科学家(2000-2003)

  7. Bullet复旦特聘教授(2010-)

  8. Bullet教育部长江学者(2011年度)


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

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

  3. 3.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.

  4. 4.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.

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

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

  7. 7.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

  8. 8.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

  9. 9.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

  10. 10.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.

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

  12. 12.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.

  13. 13.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.

  14. 14.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.

  15. 15.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.

  16. 16.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)

  17. 17.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)

  18. 18.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

  19. 19.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)

  20. 20.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

  21. 21.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

  22. 22.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

  23. 23.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

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

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

  26. 26.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.

  27. 27.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.

  28. 28.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.

  29. 29.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.

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

  31. 31.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.

  32. 32.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.

  33. 33.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)

  34. 34.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.

  35. 35.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).

  36. 36.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).

  37. 37.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).

  38. 38.Paul Wentworth, Jr., Lyn H. Jones, Anita D. Wentworth, Xueyong Zhu, 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 Antibodies, Science, 293, 1806 (2001).

  39. 39.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 study, J. Phys. Chem., B103, 2689 (1999).

  40. 40.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).

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

  42. 42.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).

  43. 43.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).

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