Shuhui Cai, Zhong Chen*, Xin Xu, Huilin Wan, ‘Ab initio Calculations of ¹⁹F NMR Chemical Shielding for Alkali-Metal Fluorides’, Chem. Phys. Lett., 1999, 302(1-2), 73-76. DOI: 10.1016/S0009-2614(99)00081-0.

Zhong Chen, Guoxing Lin, Shuhui Cai, Xin Xu, Jingwei Huang, Huilin Wan, Qirui Cai, ‘¹H NMR Study on the Products of the Catalytic Reduction of Ethyne by Nitrogenase in D₂O’, Acta Chim. Sinica, 1997, 57(8), 907-913. (in Chinese)

Bin Ren, Xin Xu, Xiaoqin Li, Wenbin Cai, Zhongqun Tian*, ‘Extending Surface Raman Spectroscopic Studies to Transition Metals for Practical Applications: II. Hydrogen Adsorption at Platinum Electrodes’, Surf. Sci., 1999, 427-428, 157-161. DOI: 10.1016/S0039-6028(99)00257-5.

Xin Xu*, Hiroshi Nakatsuji, Xin Lu, Masahiro Ehara, Yong Cai, Nanqin Wang, Qianer Zhang, ‘On Cluster Modeling of Metal Oxides: Case Study of MgO and CO/MgO Adsorption System’, Theor. Chem. Acc., 1999, 102(1-6), 170-179. DOI: 10.1007/s002140050488.

Xin Xu*, Xin Lu, Nanqin Wang, Qianer Zhang; Masahiro Ehara, Hiroshi Nakatsuji, ‘CASSCF Study of Bonding in NiCO and FeCO’; Int. J. Quantum Chem., 1999, 72(3), 221-231. DOI: 10.1002/(SICI)1097-461X(1999)72:3<221::AID-QUA6>3.0.CO;2-B.

Xin Xu*, Xin Lü, Hui Xian, Yu Cai, Nanqin Wang, Qianer Zhang; ‘Ab Initio Study: Influence of Spin State upon Bonding and Interaction in Fe-CO’, Chem. Res. Chin. Univ., 1999, 15(2), 163-168.

Xin Xu, Deyin Wu, Bin Ren, Haiqian Xian, Zhongqun Tian*, ‘On-Top Adsorption of Hydrogen at Platinum Electrodes: a Quantum Chemical Study’, Chem. Phys. Lett., 1999, 311(3-4), 193-201. DOI: 10.1016/S0009-2614(99)00856-8.

Xin Xu*, Bin Ren, Deyin Wu, Haiqian Xian, Xin Lu, P. Shi, Zhongqun Tian*, ‘Raman Spectroscopic and Quantum Chemical Study of Hydrogen Adsorption at Platinum Electrodes’, Surf. Interface Anal., 1999, 28(1), 111-114. DOI: 10.1002/(SICI)1096-9918(199908)28:1<111::AID-SIA629>3.0.CO;2-U.

Xin Lü, Xin Xu*, Nanqin Wang, Qianer Zhang, Masahiro Ehara, Hiroshi Nakatsuji*, ‘Heterolytic Adsorption of H₂ on ZnO(101(_)0) Surface: An ab initio SPC Cluster Model Study’, J. Phys. Chem. B, 1993, 103(14), 2689-2695. DOI: 10.1021/jp981309w.

Xin Lü, Xin Xu*, Nanqin Wang, Qianer Zhang, ‘Convergence from Clusters to the Bulk Solid: Ab Inito Calculations of (MgO)_x (x=2-16) Clusters’; Int. J. Quantum Chem., 1999, 73(4), 377-386. DOI: 10.1002/(SICI)1097-461X(1999)73:4<377::AID-QUA7>3.0.CO;2-D.

Xin Lu, Xin Xu*, Nanqin Wang, Qianer Zhang, ‘N₂O Decomposition on MgO and Li/MgO Catalysts: A Quantum Chemical Study’, J. Phys. Chem. B, 1999, 103(17), 3373-3379. DOI: 10.1021/jp982384+.

Xin Lu, Xin Xu*, Nanqin Wang, 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. Lett., 1999, 300(1-2), 109-117. DOI: 10.1016/S0009-2614(98)01341-4.

Xin Lu, Xin Xu*, Nanqin Wang, Qianer Zhang, ‘Adsorption and Decomposition of NO on Magnesium Oxide: A Quantum Chemical Study’, J. Phys. Chem. B, 1999, 103(27), 5657-5664. DOI: 10.1021/jp984387s.

Xin Lu, Xin Xu*, Nanqin Wang, Qianer Zhang, ‘Bonding of NO₂ to the Au Atom and Au(111) Surface: A Quantum Chemical Study’, J. Phys. Chem. A, 1999, 103(50), 10969-10974. DOI: 10.1021/jp9909053.

Xin Lü, Xin Xu*, Nanqin Wang, Qianer Zhang, ‘Coordination Number Principle for Cluster Modeling of Metal Oxides - Ab Initio Cluster Modeling of CO Chemisorption on ZnO’, Chem. J. Chin. Univ., 1998, 19(5), 783-788. (in Chinese).

Xin Xu*, Hiroshi Nakatsuji, Masahiro Ehara, Xin Lü, Nanqin Wang, Qianer Zhang, ‘SPC Cluster Modeling of Metal Oxides: Ways of Determining the Values of Point Charges in the Embedded Cluster Model’, Sci. China, Ser. B, 1998, 41(2), 113-121.

Xin Xu, Youzhu Yuan, Kiyotaka Asakura, Yashuhiro Iwasawa, Huilin Wan*, Khirui. Tsai, ‘Structural Properties of [(AuPH₃)₆Pt(H₂)(PH₃)]²⁺: Theoretical Study of Dihydrogen Activation’, Chem. Phys. Lett., 1998, 286(1-2), 163-170. DOI: 10.1016/S0009-2614(98)00027-X.

Xin Lu, Xin Xu, Nanqin Wang, Qianer Zhang, ‘An Ab Initio Study of N₂O Decomposition on MgO Catalyst’, Chin. Chem. Lett., 1998, 9, 583.

Xin Lu, Xin Xu*, Nanqin Wang, Qianer Zhang, ‘An Molecular Orbital Study of NO Adsorption on Magnesium Oxide’, Chem. Res. Chin Univ., 1998, 14(2) 215-217.

Linxiang Zhou, John R. Hardy, Xin Xu, ‘Molecular Dynamics Simulation of Binary Fluorozirconate Glass ZrF₄.BaF₂’, Chin. Phys. Letters, 1998, 15(5), 326-328.

Zhou Linxiang, Xin Xu, ‘Molecular Dynamics Simulation of ZrF₄.BaF₂’, J. Xiamen Univ. (Nat. Sci.), 1998, 37(2), 187-193. (in Chinese)

Linxiang Zhou, John R. Hardy, Xin Xu, ‘Molecular Dynamics Simulation of MgSiO₃ Perovkite’, Chin. Phys. Lett., 1998, 15(6), 444-446.

Xin Lü, Xin Xu*, Nanqin Wang, Qianer Zhang, Masahiro Ehara, Hiroshi Nakatsuji*, ‘Cluster Modeling of Metal Oxides: How to Cut Out a Cluster?’, Chem. Phys. Lett., 1998, 291(3-4), 445-452. DOI: 10.1016/S0009-2614(98)00611-3.

Xin Xu*, Hiroshi Nakatsuji*, Masahiro Ehara, Xin Lü, Nanqin Wang, Qianer Zhang; ‘Cluster Modeling of Metal Oxides: The Influence of the Surrounding Point Charges on the Embedded Cluster’, Chem. Phys. Lett., 1998, 292(3), 282-288. DOI: 10.1016/S0009-2614(98)00687-3.

Linxiang Zhou, Xin Xu*, ‘Molecular Dynamics Simulation of MgSiO₃’, J. Xiamen Univ. (Nat. Sci.), 1998, 37(3), 363-367. (in Chinese)

Linxiang Zhou, Xin Xu*, ‘Molecular Dynamics Simulation of Structure Phase Transitions in KCaF₃’, J. Shanghai Jiaotong Univ., 1998, 32(12), 17-20. (in Chinese)  

Xin Lü, Xin Xu*, Nanqin Wang, Qianer Zhang, ‘Cluster Modeling of CO Chemisorption on Cu/ZnO(0001) Surface’, Acta Phys.-Chim. Sin., 1997, 13(11), 1005-1009. (in Chinese)

Xin Xu*, Nanqin Wang, Xin Lü, Qianer Zhang, ‘Bondings and Interactions in Fe-CO: Pairing versus Unpairing Mechanism’, Chin. Chem. Lett., 1997, 8, 443-446.

Xin Xu*, Nanqin Wang, Xin Lü, Qianer Zhang, ‘Present Situation, Progress and Prospects of Quantum Chemistry’, Progress in Chemistry, 1996, 8, 30-42. (in Chinese)

Xin Lü, Mengsheng Liao, Xin Xu, Nanqin Wang, Qianer Zhang, ‘Relativistic Density Functional Study of Early Transition Metal Group IIIB-VB Dimers’, J. Chem. Chin. Univ., 1996, 12, 175-183.

Xin Xu*, Nanqin Wang, Qianer Zhang, ‘Chemisorption on Metal Surfaces: Cluster Model Studies’, Bull. Chem. Soc. Jpn., 1996, 69(3), 529-534. DOI: 10.1246/bcsj.69.529.