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

Xin L, Meng-sheng Liao, Xin Xu, Nan-qin Wang, Qian-er Zhang, ‘Relativistic Density Functional Study of Early Transition Metal Group IIIB-VB Dimers’, J. Chem. Chin. Univ., 12(1996)175-183.

Xu Xin,Wang Nanqin .Lü Xin and Zhang Qianer, ‘Present Situation, Progress and Prospects of Quantum Chemistry’, Progress in Chemistry,8(1996)30-42.(in Chinese). 徐昕、 王南钦、 吕 鑫、 张乾二，“量子化学的研究现状，发展趋势与展望“，

Xin XU*, Nan Qin WANG, Xin LU, Qian Er ZHANG, ‘Bondings and Interactions in Fe-CO: Pairing versus Unpairing Mechanism’, Chin. Chem. Letters, 8(1997)443-446.

Lü Xin, Xu Xin*,Wang Nanqin and Zhang Qianer, ‘Cluster modeling of CO chemisorption on Cu/ZnO(0001) surface’, Acta Physico-Chimica Sinica, 13(11)(1997)1005-1009.(in Chinese) 吕鑫，徐昕，王南钦，张乾二，“CO在Cu/ZnO(

Zhou Linxiang and Xu Xin, ‘Molecular dynamics simulation of structure phase transitions in KCaF3’, J. Shanghai Jiaotong Univ., 32(12)(1998)17-20(in Chinese). 周林祥, 徐昕, “ KCaF3相结构的分子动力学模拟”, 上海交通大学学报, 3

Zhou Linxiang and Xu Xin, ‘Molecular dynamics simulation of MgSiO3’, J. Xiamen Univ., (Nat. Sci.), 37(3)(1998)363-367(in Chinese). 周林祥, 徐昕, “ MgSiO3的计算机分子动力学模拟”, 厦门大学学报(自然科学版), 37(3)(1998)363-367.

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

Xin Lu, Xin Xu*, Nanqin Wang and Qianer Zhang; Masahiro Ehara and Hiroshi Nakatsuji; ‘Cluster modeling of metal oxides: how to cut out a cluster?’; Chem. Phys. Letters, 291(3-4)(1998)445-452.

L.X. Zhou, J.R. Hardy, X. Xu, ‘Molecular dynamics simulation of MgSiO3 perovkite’, Chin. Phys. Letters, 15(6)(1998)444-446.

Zhou Linxiang and Xu Xin, ‘Molecular dynamics simulation of ZrF4.BaF2’, J. Xiamen Univ., (Nat. Sci.), 37(2)(1998)187-193. (in Chinese) 周林祥, 徐昕, “玻璃新材料ZrF4·BaF2的计算机分子动力学模拟”, 厦门大学学报(自然科学版), 37(2)(1998)1

L.X. Zhou, J.R. Hardy, X. Xu, ‘Molecular dynamics simulation of binary fluorozirconate glass ZrF4.BaF2’, Chin. Phys. Letters, 15(5)(1998)326-328.

Xin Lu, Xin Xu*, Nanqin Wang and Qianer Zhang, ‘An molecular orbital study of NO adsorption on magnesium oxide’, Chem. Res. Chin Univ., 14(2)(1998) 215-217.

Xin Lu, Xin Xu, Nanqin Wang and Qianer Zhang, ‘An ab initio study of N2O decomposition on MgO catalyst’, Chin. Chem. Letters, 9(1998)583.

X. Xu, Y.Z. Yuan, K. Asakura, Y. Iwasawa, H.L. Wan and K.R. Tsai, ‘Structural properties of [(AuPH3)6Pt(H2)(PH3)]2+: theoretical study of dihydrogen activation’; Chem. Phys. Letters, 286(1998)163-170.

徐昕*，中迁博，江原正博，王南钦，吕鑫，张乾二，“金属氧化物的SPC簇模型方法：嵌入簇点电量的确定”，《中国科学》, B28 (1) (1998) 40-46

XU Xin*, NAKATSUJI Hiroshi, EHARA Masahiro, LU Xin, WANG Nanqin and ZHANG Qianer, ‘SPC cluster modeling of metal oxides: ways of determining the values of point charges in the embedded cluster model’,

Lü Xin, Xu Xin* ,Wang Nanqin and Zhang Qianer, “Coordination number principle for cluster modeling of metal oxides -- Ab initio cluster modeling of CO chemisorption on ZnO ”, Chem. J. Chin. Univ., 19

Xin Lu, Xin Xu*, Nanqin Wang, Qianer Zhang; ‘Bondings of NO2 to Au atom and to Au(111) Surface: A Quantum Chemical Study’; J. Phys. Chem., A103(1999)10969-10974.

Xin Lu, Xin Xu,* Nanqin Wang and Qianer Zhang; ‘Adsorption and Decomposition of NO on Magnesium Oxide: A Quantum Chemical Study’; J. Phys. Chem., B103(1999)5657-5664.