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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
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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.
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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.
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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)
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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.
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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.
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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.
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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.
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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)1
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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
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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)
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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.