Yao JL, Xu X, Wu DY, Xie Y, Ren B, Tian ZQ, Pan GP, Sun DM, Xue KH, ‘Electronic properties of metal nanorods probed by surface-enhanced Raman spectroscopy’, Pure Appl Chem, 72(1-2) (2000) 221-228.

Wu DY, Xu X*, Shi P, Ren B, Tian ZQ*, 吴德印， 徐昕，施平，任斌，田中群，‘氢吸附于Pt(100)面的吸附体系蔟模拟和Raman谱性质计算，’, 光散射学报, 12(2) (2000) 111-115.

J. L. Yao, X. Xu, Y. Xie, B. Ren, D.Y. Wu and Z. Q. Tian, G. P. Pan, D.M. Sun and K. H. Xue, ‘Surface-Enhanced Raman Scattering from Metal Nano-Rod Array’, Chem. Commun. 2000, 1627.

Z.X. Xie, X. Xu, J. Tang, B.W. Mao, ‘Reconstruction-dependant self-assembly of n-alkanes on Au(111)’, J. Phys. Chem., B104(49) (2000) 11719-11722.

Xin Lu, Xin Xu, Nanqin Wang, Qianer Zhang, ‘Chemisorption-induced Oligomerization of CO over Strongly Basic Sites of MgO Solid: A Hybrid B3LYP Study’, J. Phys. Chem., B104(2000)10024-10031.

Hong Chen, Rong-bin Huang, Xin Lu, Zi-chao Tang, Xin Xu, Lan-sun Zheng, ‘Studies on Carbon/ Sulfur Cluster Anions Produced by Laser Vaporization: Experiment(Collision-induced Dissociation) and Theory

Z.X. Xie, X. Xu, J. Tang, B.W. Mao, ‘Molecular Packing in Self-assembled Monolayers of Normal Alkane on Au(111) Surfaces’, Chem. Phys. Letters, 323(2000)209

Wu DY, Xu X*, Ren B, Cao ZJ, Shi P, Tian ZQ*, ‘A quantum chemical study of pi-back-donation bond and Raman intensity of 1+ electronic state of Pt-CO molecule’, Spectrosc Spect Anal, 20(6) (2000) 793-7

H. Xian, Z.X. Cao, X. Xu*, X. Lu, Q.E. Zhang, ‘Theoretical Study of Low-lying Electronic States of CuO and CuO-’, Chem. Phys. Letters, 326(2000)485.

G, Fu, X. Lu, X. Xu, H.L. Wan, ‘Energetics of CO2 Activation on Metal Surfaces’, J. Mol. Catal. (China), 15(2001)484. 傅刚，吕鑫，徐昕，万惠霖，‘CO2 在金属表面活化的能学方法研究’，分子催化，15(2001)484-487.

Takashi Kato, Song-Yun Kang, Xin Xu, and Tokio Yamabe ‘Possible Dissociative Adsorptions of CH3OH and CH3NH2 on the Si(100)-21 Surface’, J. Phys. Chem., B105(2001)10340-10347.

X. Lu, X. Xu, N. Wang, Q. Zhang, M.C. Lin, Chemisorption and Decomposition of Thiophene and Furan on the Si(100)-2x1 Surface: A Theoretical Study. J. Phys. Chem. B105 (2001)10069.

X. Lu, M.-C. Lin, X. Xu, N. Wang, Q. Zhang, Theoretical Study of the [4+2] Cycloadditions of some 6- and 5-member Ring Aromatic Compounds on the on the Si(100)-2x1 Surface: Correlation between Binding

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 O

X. Lu, M.-C. Lin, X. Xu, N. Wang, Q. Zhang, ‘Diels-Alder Cycloadditions of some 6- and 5-member Ring Aromatic Compounds on the on the Si(100)-2x1 Surface: Dependence of the Binding Energies on the Res

X.Xu*, S.-Y. Kang, and T. Yamabe, ‘NH3 Dissociative Adsorption on Si(100)-(2x1) surface: A B3LYP Quantum Chemical Cluster Model Study’, Bull. Chem. Soc. Jpn., 74(5) (2001) 817-825

G. Fu, X. Lu, X. Xu, H.L. Wan, ‘The UBI-QEP Study of CO Activation on the Metal Surfaces’, Chem. J. Chin. Univ., 23(2002) 1570-1573 (in Chinese). 傅刚，吕鑫，徐昕，万惠霖，‘CO2 在金属表面活化的UBI-QEP 方法研究’, 高等学校化学学报，23(2

Congjie Zhang, Zexing Cao，Haishun Wu，Xin Xu Qianer Zhang, ‘Electronic spectra of polyynes HC2nH’, Acta Phys-Chim Sin, 18(7),(2002) 585 (in Chinese). 张聪杰，曹泽星, 武海顺, 徐昕，张乾二, ‘聚炔烃电子吸收光谱的理论研究，Electronic s

Z.X. Xie, X. Xu, B.W. Mao and K. Tanaka, ‘Self-assembled Binary monolayers of n-alkanes on Reconstructed Au(111) and HOPG surfaces’, Langmuir, 18(8)(2002)3113-3116.

Z. X. Xie, Z.F. Huang, X. Xu, ‘Influence of the Reconstruction on the Structure of Self-Assembled Normal-Alkane Monolayers on Au(111) Surfaces’, Phys. Chem. Chem. Phys., 4(8)(2002)1486-1489.