► X. Xu*, B. Ren, D.Y. Wu, H. Xian, X. Lu, P. Shi and Z.Q. Tian, ‘Raman Spectroscopic and Quantum Chemical Study of Hydrogen Adsorption at Platinum Electrodes’, Surf. Interface Anal., 28(1999)111-114.
► X. Xu*, D.Y. Wu, B. Ren, H. Xian, and Z.Q. Tian, ‘On-top Adsorption of Hydrogen at Platinum Electrodes: a Quantum Chemical Study’, Chem. Phys. Letters, 311(1999)193-201.
► Xin Xu*, Xin Lu, Yu Cai, Nanqin Wang and Qianer Zhang; ‘Ab Initio Study: Influence of Spin State upon Bonding and Interaction in Fe-CO’, Chem. Res. Chin Univ., 15(2)(1999)163-168.
► Xin Xu*, Xin Lu, Nanqin Wang and Qianer Zhang; Masahiro Ehara and Hiroshi Nakatsuji; ‘CASSCF study of bonding in NiCO and FeCO’; Int. J. Quantum Chem., 72(3)(1999)221-231.
► X. Xu*, H. Nakatsuji, X. Lu, M. Ehara, Y. Cai, N. Q. Wang and Q. E. Zhang; ‘On the cluster modeling of metal oxides: Case study of MgO and CO/MgO adsorption system’, Theor. Chem. Acc., 102(1-6)(1999)170-179.
► 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.
► Xin Lu, Xin Xu*, Nanqin Wang and Qianer Zhang; ‘A quantum chemical study of NO/(MgO) chemisorption system: hybrid B3LYP calculations on NO/(MgO)n (n=4,6,8) systems’; Chem. Phys. Letters, 300(1-2)(1999)109-117.
► Xin Lu, Xin Xu*, Nanqin Wang and Qianer Zhang; ‘N2O decomposition on MgO and Li/MgO catalysts: a quantum chemical study’, J. Phys. Chem., B, 103(17)(1999)3373-3379.
► Xin Lu, Xin Xu*, Nanqin Wang and Qianer Zhang; ‘Convergence from clusters to the bulk solid: ab inito calculations of (MgO)x (x=2-16) clusters’; Int. J. Quantum Chem.,73(1999)377.
► 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(1999),2689.
► B. Ren, X.Xu, X.Q.Li, W.B. Cai and Z.Q. Tian, ‘Extending surface Raman spectroscopic studies to transition metals for practical applications, II. Hydrogen adsorption at platinum electrodes’, Surf. Sci., 427-428(1999)157-161.
► Z. Chen, G.X. Lin, S.H. Cai, X. Xu, J.W. Huang, H.L. Wan, and K.R. Cai, ‘1H NMR Study on the Products of Ethyne Catalyzed and Reduced by Nitrogenase in D2O’, Acta Chimica Sinica, (in Chinese) 57(1999)907. (陈忠，林国兴，蔡淑惠，徐昕，黄静伟，万惠霖，蔡启瑞，‘重水固氮酶催化还原乙炔产物的1H NMR研究’，化学学报，57(1999)907-913.)
► S.H. Cai, Z. Chen, X. Xu, and H.L. Wan, ‘Ab initio calculations of 19F NMR chemical shielding for alkali-metal fluorides’, Chem. Phys. Letters, 302(1-2)(1999)73-76.
► 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’, Science in China, B41 (2) (1998) 113-121.
► 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
► 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.
► 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(1998)282.
► 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.
► 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.
► 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(5)(1998)783-788. (in Chinese). (吕鑫，徐昕，王南钦，张乾二，“CO在ZnO(0001)面吸附的簇模型研究:簇模型选取中的配位数原则”，《高等学校化学学报》19(5)(1998)783-788.)
► 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 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, 32(12)(1998)17-20.
► 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.
► 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)187-193.
► 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 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(0001)面吸附的簇模型研究”，《物理化学学报》13(11)(1997)1005-1009.
► 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 Lu, 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“，化学进展，8(1996)30-42.
