`Publication List`

A. Invited Reviews and Book Chapters

1.	X. Lu, M.C. Lin, Reactions of Some [C,N,O]-Containing Molecules with Silicon Surfaces: Experimental and Theoretical Studies. (Review) Int. Rev. Phys. Chem.*, 21 (2002), 137-184.
2.	X. Lu, Q. Yuan, X. Xu, N. Wang, Q. Zhang Covalent Chemistry for the Sidewalls of Carbon Nanotubes.(in Chinese) Advances in Physical Chemistry of Solid Surfaces (Book)* , Xiamen University Press: Xiamen, 2005.
3.	X. Xu, X. Lu, N.Q. Wang, Q.E. Zhang Cluster Modeling of Chemisorption and Reactions on Metal Oxide Surfaces Acta Physico-Chimica Sinica (20th anniversary special issue), 20 (2004) 1045-1054.
4.	X. Lu, Z. Chen Curved Pi-Conjugation and the Related Chemistry of Small Fullerenes ( smaller than C₆₀) and Single-Wall Carbon Nanotubes. Chem. Rev., 105 (2005), 3643-3696.

B. Publications in Peer-Reviewed Journals

|2007|2006|2005|2004|2003|2002|2001|2000| 1999|1998|1997|1996|1995|1994|

	2007
113.	Z. Chen, D. Jiang, X. Lu, H. F. Bettinger, S. Dai, P. v. R. Schleyer, K. N. Houk Open-Shell Singlet Character of Cyclacenes and Short Zigzag Nanotubes Org. Lett.*, 9 (2007) 5449-5452.
112.	N. Chen, L.-Z. Fan, K. Tan, Y.-Q. Wu, C.-Y. Shu, X. Lu, C.-R. Wang Comparative Spectroscopic and reactivity studites of Sc_3-xY_xN@C₈₀ (x=0-3) J. Phys. Chem. C, 111* (2007) 11823-11828.
111.	N. Chen, E.-Y. Zhang, K. Tan, C.-R. Wang, X. Lu Size Effect of Encaged Clusters on the Exohedral Chemistry of Endohedral Fullerenes: A Case Study on the Pyrrolidino Reaction of Sc_xGd_3-xN@C₈₀ (x = 0-3) Org. Lett., 9 (2007) 2011-2013.
110.	X. F. Li, L. Z. Fan, D. F. Liu, H. H. Y. Sung, I. D. Williams, S. Yang, K. Tan, X. Lu Synthesis of a Dy@C₈₂ derivative bearing a single phosphorus substitutent via a zwitterion approach J. Am. Chem. Soc., 129 (2007) 10636-10637.
109.	S.-L. Deng, S.-Y. Xie, X. Lu, Y.-B. Jiang, X.-L. Fang, R.-B. Huang, L.-S. Zheng 1,6-Bis(4-methox phenylsulfanyl) Perchlorofluoranthene: A Molecular With Sandwiched &pi - &pi Stacking Linked by a Flexible Five-membered Ring J. Mol. Struct., 829 (2007) 51-456.
108.	J.-L. Ye, P.-Q. Huang, X. Lu Mechanism for the Regioselective Asymmetric Addition of Grignard Reagents to Malimides: A Computational Exploration J. Org. Chem., 72 (2007) 35-42.
107.	A. Zheng, L. Wang, L. Chen, Y. Yue, C. Ye, X. Lu, F. Deng,* High Activity of Amine-Doped H-ZSM-5 Zeolite in Ethene Protonation: Revealed by Embedding Calculations ChemPhysChem, 8 (2007) 231-234.
106.	X. Wu, X. Lu* Dimetallofullerene U₂@C₆₀ Has a U-U Multiple Bond Consisting of Sixfold One-Electron-Two-Center Bonds J. Am. Chem. Soc., 129 (2007) 2171-2177.
105.	X. Wu, X. Lu, K. Tan, Q. Zhang, The Structures and Electronic Properties of M₂C₂@C₇₈ (M=Ti,Zr,Hf): A DFT Exploration (Invited contribution to the special issue on Carbon nanotubes and Fullerenes) J. NanoSci. & Nanotech.*, 7 (2007) 1346-1352.

	2006
104.	K. Tan, X. Lu, C.R. Wang, Unprecedented m₄-C₂^6- Anion in the Endofullerene Sc₄C₂@C₈₀. J. Phys. Chem. B*, 110(2006) 11098-11102.
103.	H. Zhai, H. Lin, X. Lu, X. Xia, Highly Efficient Amination of Benzene to Aniline Mediated by Bromine with Metal Oxide as Cataloreactant Chem. Lett., 35(2006) 1358-1369.
102.	Z. Guo, X. Lu* Mechanism and Regioselectivity for the Attachment of Propylene Oxide onto X(100)-2X1 Surfaces (X=C, Si, Ge) J. Phys. Chem. B, 110 (2006) 10461-10466.
101.	C.-R. Wang,* Z.-Q. Shi, L.J. Wan, X. Lu, L. Dunsch, H. Shinohara, C₆₄H₄: Production, Isolation and Structural Characterizations of a Stable Unconventional Fulleride J. Am. Chem. Soc.*, 128(2006) 6605-6610.
100.	Zhi-Qiang Shi, Xin Wu, Chun-Ru Wang,* X. Lu* Hisanori Shinohara, Isolation and Characterization of Sc₂C₂@C₆₈: the Smallest Metal-Carbide Endohedral Fullerene Angew. Chem., 118 (2006) 2161-2165; Angew. Chem. Int. Ed. 45(2006), 2107-2111.
99.	Q. Zhang, X. Lu, R. B. Huang, L.S. Zheng, Pericyclic Transition-State-like Aromaticity in the Inorganic Ions Se₂I₄²⁺ and S₂O₄^2-. Inorg. Chem.*, 45 (2006) 2457-2460.
98.	Z. Slanina, Z. Chen,* P. v. R. Schleyer, F. Uhlik, X. Lu, S. Nagase La₂@C₇₂ and Sc₂@C₇₂: Computational Characterizations. J. Phys. Chem. A, 110(2006), 2231-2234.
97.	K. Tan, X. Lu* The Electronic Structure and Redox properties of the Open-shell Endofullerene Sc₃C₂@C₈₀: A Density Functional Theory Invesitgation J. Phys. Chem. A., 110(2006), 1171-1176.

	2005
96.	X. Wang, Z.X. Cao, X. Lu, M. H. Lin, Q.E. Zhang, Structure and Stability of Binary Transition-Metal Clusters (NbCo)_n (n <= 5): A Relativistic Density-Functional Study. J. Chem. Phys., 123 (2005), Art. No. 064316.
95.	K. Tan, X. Lu* Ti₂C₈₀ is More Likely a Titanium Carbide Endohedral Metallofullerene (Ti₂C₂)@C₇₈. Chem. Comm., (2005), 4444-4446.
94.	J. Yang, A. Zheng, M. Zhang, Q. Luo, Y. Yue, C. Ye, X. Lu, and F. Deng* Bronsted and Lewis Acidity of the BF₃/Al₂O₃ Alkylation Catalyst as Revealed by Solid-State NMR Spectroscopy and DFT Quantum Chemical Calculations. J. Phys. Chem. B., 109 (2005), 13124-13131.
93.	A. Zheng, L. Chen, J. Yang, Y. Yue, C. Ye, X. Lu, F. Deng Prediction of the 13C NMR chemical shifts of organic species adsorbed on H-ZSM-5 zeolite by the ONIOM-GIAO method Chem. Comm., (2005), 2474-2476.
92.	G. Fu, X. Xu,* X. Lu, H.L. Wan, Mechanisms of Initial Propane Activation on Molybdenum Oxides: A Density Functional Theory Study J. Phys. Chem. B., 109* (2005), 6416-6421.
91.	G. Fu, X. Xu,* X. Lu, H.L. Wan,* Mechanisms of Methane Activation and Transformation on Molybdenum Oxide Based Catalysts J. Am. Chem. Soc., 127 (2005), 3989-3996.
90.	X. Lu, Z. Chen, P. v. R. Schleyer, Are the Stone-Wales Defects Always More Reactive than Perfect Sites in the Sidewalls of Single-Wall Carbon Nanotubes. J. Am. Chem. Soc., 127* (2005), 20-21.

	2004
89.	X. Lu, Z. Chen, P. v. R. Schleyer, W. Thiel, R. B. Huang, L. S. Zheng, Properties of fullerene[50] and D5h decachlorofullerene[50]: A Computational Study J. Am. Chem. Soc., 126(2004), 14871-14878.
88.	Hai Gou Huang, X. Lu,Chao Li Xiang, Tang Lin Teo, Yee Hing Lai and Guo Qin Xu The formation of an enynic-like intermediate in diacetylene binding on Si(1 0 0)-2X1 Chem. Phys. Lett., 398(2004), 11-14.
87.	X. Lu, Can Nitroso ene reaction proceed concertedly? Org. Lett.*, 6 (2004) 2813-1815.
86.	X. Lu, M. Zhu, Beyond the intradimer [2+2] cycloaddition chemistry of ethylene on Si(100): Theoretical evidence on the occurrence of interdimer reaction Chem. Phys. Lett., 393* (2004) 124-127.
85.	F. Xia, Y.Z. Lin, Z.X. Xu, J.D. Lin, X. Lu, D. W. Liao, Electronic states and spectroscopic properties of RuH₂ and RuN₂ Chin. J. Chem. Phys., 17 (2004) 139-142.
84.	S.Y. Xie, F. Gao, X. Lu, R. B. Huang, C.R. Wang, S.L. Deng, X. Zhang, M.L. Liu, L.S. Zheng, Capturing the Labile Fullerene[50] as C₅₀Cl₁₀ Science, 304 (2004) 699.
83.	X. Lu, M. Zhu, X. Wang, Diradical Mechanisms for the Cycloaddition Chemistry of Ethylene on X(100) Surfaces (X=C,Si,Ge) J. Phys. Chem. B., 108* (2004) 7359-7362.
82.	Xin Xu, Chaojie Wang, Zhaoxiong Xie, X. Lu, Mingshu Chen and Kenichi Tanaka, Adsorbate lone-pair-electron stimulated charge transfer between surface dangling bonds: methanol chemisorption on Si(1 1 1)-7x7. Chem. Phys. Lett., 388 (2004) 190-194.
81.	X. Lu, M. Zhu, X. Wang, Q. Zhang Producing Reactive Species on Si(100), Ge(100) and Si(111)-7×7 Surfaces by Attachments of Diacetylenes J. Phys. Chem. B., 108* (2004) 4478-4484.

	2003
80.	X. Lu, Q. Yuan, Q. Zhang Sidewall-Epoxidation of Single-Walled Carbon Nanotubes. Org. Lett.*, 5 (2003) 3527-3530.
79.	X. Lu, F. Tian, X. Xu, N. Wang, Q. Zhang, A Theoretical Exploration of the 1,3-Dipolar Cycloadditions onto the Sidewalls of (n,n) Armchair Single-Wall Carbon Nanotubes. J. Am. Chem. Soc., 125*, (2003) 10459-10464.
78.	F. Xia, Y.Z. Lin, Z.X. Xu, J.D. Lin, X. Lu, D.W. Liao, Theoretical Computation on Ru₂N₂ Cluster with C_2V Symmetry. Acta Phys.-Chim. Sin., 19 (2003) 1119-1122.
77.	X. Lu, F. Tian, Q. Zhang, The [2+1] Cycloadditions of dichlorocarbene, Silylene, Germylene and Oxycarbonylnitrene onto the Sidewall of Armchair (5,5) Single-Wall Carbon Nanotube J. Phys. Chem. B., 107* (2003) 8388-8391.
76.	Zheng Su, X. Lu, Q. Zhang, Chemisorption of NO on Si(111)-7x7 Surface: A DFT Study Chem. Phys. Lett., 375* (2003) 106-112.
75.	X. Lu, X. Wang, Q. Yuan, Q. Zhang, Diradical Mechanisms for the Cycloaddition Reactions of 1,3-butadiene, benzene, thiophene, ethylene and acetylene on Si(111)-7x7 Surface J. Am. Chem. Soc., 125* (2003) 7923-7929.
74.	Lasheng Long, X. Lu, F. Tian, Q. Zhang, Hydroboration of C(100) Surface, Fullerene, and the Sidewalls of Single-wall Carbon Nanotubes with Borane J. Org. Chem.*, 68 (2003) 4495-4498.
73.	X. Lu* Diradical Mechanism for the [2+2] Cycloaddition of Ethylene on Si(100) Surface J. Am. Chem. Soc., 125 (2003) 6384-6385.
72.	X. Lu, Z. Su, X. Xu, N. Wang, Q. Zhang, The Chemistry of HN₃ on Ge(100)-2x1: A Theoretical Study. Chem. Phys. Lett., 371* (2003) 172-177.

	2002
71.	X. Lu, F. Tian, N. Wang, Q. Zhang, Organic Functionalization of the Sidewalls of Single-Wall Carbon Nanotubes by Diels-Alder Reactions: A Theoretical Prediction. Org. Lett.*, 4(2002) 4313-4315.
70.	X. Lu, F. Tian, Y.B. Feng, X. Xu, N. Wang, Q. Zhang, Sidewall oxidation and complexation of carbon nanotubes by base-catalyzed cycloadditions of transition metal oxide: A theoretical prediction. Nano Lett.*, 2(2002) 1325-1327.
69.	Z.X. Xie, Y. Uematsu, X. Lu, K. Tanaka, Dissociation mechanism of methanol on a Si(111)-7x7 surface studied by the scanning tunneling microscopy. Phys. Rev. B, 66(2002) 125306.
68.	G. Fu, X. Lu, X. Xu, H.L. Wan, The UBI-QEP Study of CO Activation on the Metal Surfaces Chem. J. Chin. Univ. (Chinese), 23(2002) 1570-1573.
67.	H.Y. Wang, X. Lu^, R.B. Huang, L.S. Zheng^, Theoretical Studies of XC_nX (X=O, S, Se; n=1~8): Structures, Spectroscopic Properties, and Dissociation Energies J. Mol. Struct. (Theochem) , 593 (2002) 187-197.
66.	X. Chen, C. Yi, M. Li, X. Lu, Z. Li, P. Li, X. Wang, Determination of sophoridine and related lupin alkaloids using the tris(2,2'-bipyridine) ruthenium electrogenerated chemiluminescence Anal. Chim. Acta, 466(2002) 79-86.
65.	L. Dai, Y. Xu, J.-Y. Gal, X. Lu, H. Wu, m-Cholroaniline emulsion polymerization, macromolecular chain structure and electrochemical properties. Polym. Int., 51 (2002) 547.
64.	J. Lai, X. Lu^, L.S. Zheng^, Convergence from Clusters to the Bulk Solid: An Ab Initio Investigation of Clusters Na_nCl_n (n=2-40) PhysChemComm, 5 (2002) 82-87.
63.	H.B. Luo, J. M. Wu^, X. Lu^, M.D. Chen, Z.J. Qiu, The Establishment and Technical Approach of PC-Cluster. Computer and Applied Chemistry(Chinese), 19(2002) 116-121.
62.	R.B. Huang, X. Lu, N.F. Zheng, Y.S. Zou, S.L. Deng, H.P. Zhong, S.Y. Xie, L.S. Long, L.S. Zheng, Synthesis, Structural Characterization and ab inito Calculation of Dipyridyltetraazathiapentalene: A Highly Conjugative Polycyclic Molecule with Hypervalent N-S-N Bond J. Mol. Struct. , 610 (2002), 265-270.
61.	X. Lu, X. Xu, N. Wang, Q. Zhang, M.C. Lin, High Charge Flexibility of the Surface Dangling Bond States on the Si(111)-7x7 Surface and NH₃ Chemisorption: A DFT Study Chem. Phys. Lett.* , 355 (2002) 365-370.
60.	X. Lu, L. Zhang, X. Xu, N. Wang, Q. Zhang, Can the Sidewalls of Single-Wall Carbon Nanotubes be Ozonized? (Letter). J. Phys. Chem. B,106* (2002) 2136-2139.
59.	X. Lu, X. Xu, N. Wang, Q. Zhang, Functionalization of the C(100)-2X1 Surface by 1,3-Dipolar Cycloadditions: A Theoretical Prediction. J. Phys. Chem. B, 106* (2002) 5972-5974.
58.	X. Lu, X. Xu, N. Wang, Q. Zhang, Chemisorption of Acetonitrile, Pyridine and Pyrazine on the Si(100)-2x1 Surface: Theoretical Predictions. New J. Chem.*, 26(2002) 160-164.
57.	X. Lu, X. Xu, N. Wang, Q. Zhang A DFT Study of the 1,3-Dipolar Cycloadditions on the C(100)-2x1 Surface. J. Org. Chem.* , 67 (2002) 515-520.

	2001
56.	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 Resonance Energies of the Aromatic Compounds. Science in China, B*, 44 (2001) 473.
55.	S.H. Cai, Z. Chen, X. Lu, Z.W. Chen, H.L. Wan, Ab Initio Calculation of ¹⁹F NMR Chemical Shielding for Alkaline-Earth-Metal Fluorides. Chin. J. Chem. (English), 19 (2001) 1179-1183.
54.	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. B, 105(2001) 10069.
53.	X. Lu, X. Xu, N. Wang, Q. Zhang, M.C. Lin, A Theoretical Study of HN₃ reaction with the C(100)-2x1 surface. Chem. Phys. Lett., 343* (2001) 212.
52.	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 Energy and Resonance Energy. PhysChemComm*, 13 (2001) 1.
51.	X. Lu, Q. Zhang, M.C. Lin, Adsorptions of Methanol,Formaldehyde and Formic Acid on the Si(100)-2x1 Surface: A Theoretical Study. Phys. Chem. Chem. Phys., 3(2001) 2156.
50.	F. Bacalzo-Gladden, X. Lu, M.C. Lin, Adsorption and Reactions of HCN on the Si(100)-2x1 Surface: A Density Functional Study. J. Phys. Chem. B, 105 (2001) 4368.
49.	G. Fu, X. Lu, X. Xu, H.L. Wan, Energetics of CO₂ Activation on Metal Surface. J. Mol. Catal.(China), 15 (2001) 484.

	2000
48.	X. Lu, M.-C. Lin, Bonding Configurations of C₂H₂ Chemisorption on the Si(100)-2x1 Surface Predicted by Density Functional Cluster Model Calculations. Phys. Chem. Chem. Phys.(PCCP, previously J. Chem. Soc. Faraday Trans. and Ber. Buns.-Ges. Phys. Chem.) 2(2000), 4213.
47.	X. Lu, X. Xu, N. Wang, Q. Zhang, Chemisorption of CO at Strongly Basic Sites of MgO Solid: A Theoretical Study, J. Phys. Chem. B, 104* (2000), 10024.
46.	X. Lu, Q. Zhang, M.-C. Lin, Chemisorption of Methanol, Formaldehyde and Formic Acid on the Si(100)-2x1 Surface: A Theoretical Study. Chem. J. Chin. Univ.*(supplement) 21(2000), 424.
45.	X. Lu, M.C. Lin, Q. Zhang, Unexpected Chemisorption State of CO₂ on the Si(100)-2x1 Surface Predicted by Theory, Chem. J. Chin. Univ.*(supplement), 21 (2000), 366.
44.	X. Lu, J. Park, M.-C. Lin , Gas-Phase Reactions of HONO with NO₂, O₃ and HCl: An Ab Initio MO/TST Study. J. Phys. Chem. A,104(2000), 8730.
43.	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. Lett., 326(2000) 485.
42.	H. Chen, R.B. Huang, X. Lu, Z. C. Tang, X. Xu, L.S. Zheng,� Studies on Carbon/Sulfur Cluster Anions Produced by Laser Vaporization: Experiment (Collision-Induced Dissociation) and Theory (Ab Initio Calculation) I. C₂S_m^-(1<=m<=11) J. Chem. Phys., 112(2000), 9310.
41.	X. Lu, R. Musin, M.-C. Lin , Gas Phase Reactions of HONO with HNO and NH₃: An Ab Initio MO/TST Study. J. Phys. Chem. A, 104(2000), 5141.

	1999
40.	X. Lu, X. Xu, N. Wang, Q. Zhang, Bondings of NO₂ to Au Atom and to Au(111) Surface: A Quantum Chemical Study, J. Phys. Chem. A, 103(1999), 10969.
39.	X. Lu, X. Xu, N. Wang, Q. Zhang, NO Adsorption and Decomposition on MgO Catalyst: A Quantum Chemical Study, J. Phys. Chem. B, 103(1999), 5657.
38.	X. Xu, B. Ren, D.Y. Wu, H. Xian, X. Lu, Z.Q. Tian, Raman Spectroscopic and Quantum Chemical Study of Hydrogen Adsorption on Platinum Electrodes, Surf. & Interf. Anal., 28(1999), 111.
37.	X. Xu, X. Lu, H. Xian, Y. Cai, N. Wang, Q. Zhang, Influence of Spin State upon Bonding and Interaction in Fe-CO: An Ab Initio Study, Chem. Res. Chin. Univ. (English), 15(2)(1999), 163.
36.	X. Xu, H. Nakatsuji, X. Lu, M. Ehara, Y. Cai, N. Wang, Q. Zhang, On the Cluster Modeling of Metal Oxides: Case Study of MgO and CO/MgO Adsorption System, Theo. Chem. Acc., 102(1999), 179. (DOI 10.1007/s00214980m140)
35.	X. Lu, X. Xu, N. Wang, Q. Zhang, N₂O Decomposition on MgO and Li/MgO Catalysts: A Quantum Chemical Study, J. Phys. Chem. B, 103(1999), 3373.
34.	X. Lu, X. Xu, N. Wang, Q. Zhang, H. Nakatsuji, M. Ehara, Heterolytic Adsorption of H₂ on ZnO(10-10) Surface: An Ab Initio SPC Cluster Model Study, J. Phys. Chem. B, 103(1999), 2689.
33.	X. Lu, X. Xu, N. Wang, Q. Zhang, Convergence from Clusters to the Bulk Solid: Ab Initio Calculations of (MgO)_x (x=2-16) Clusters, Int. J. Quant. Chem., 73(1999), 377.
32.	X. Xu, X. Lu, N. Wang, Q. Zhang, M. Ehara, H. Nakatsuji, CASSCF Study of Bonding in NiCO and FeCO, Int. J. Quant. Chem., 72(1999), 221.
31.	X. Lu, X. Xu, N. Wang, Q. Zhang, A Quantum Chemical Study of NO/MgO Chemisorption System: Hybrid B3LYP Calculations on NO/(MgO)_n (n=4,6,8) Model Systems Chem. Phys. Lett., 300(1999), 109.

	1998
30.	X. Lu, X. Xu, N. Wang, Q. Zhang, M. Ehara, and H. Nakatsuji, Cluster Modeling of Metal Oxides: How to Cut Out Cluster? Chem. Phys. Lett., 291(1998), 457.
29.	M. Liao, X. Lu, Q. Zhang, Cyanide Adsorbed on Coinage Metal Electrodes: A Relativistic Density Functional Investigation, Int. J. Quant. Chem., 67(1998), 175.
28.	X. Xu, H. Nakatsuji, M. Ehara, X. Lu, N. Wang, Q. Zhang, Cluster Modeling of Metal Oxides: the Influence of the Surrounding Point Charges on the Embedded Cluster, Chem. Phys. Lett., 292(1998), 282.
27.	X. Lu, X. Xu, N. Wang, Q. Zhang, Coordination Number Principle for Cluster Modeling of Metal Oxides: Ab Initio Cluster Modeling of CO Chemisorption on ZnO, Chem. J. Chin. Univ., (in Chinese), 19(1998), 783.
26.	X. Xu, H. Nakatsuji, M. Ehara, X. Lu, N. Wang, Q. Zhang, SPC Cluster Modeling of Metal Oxides: Ways of Determining the Values of Point Charges in the Embedded Cluster Model, Science in China, B41(1998), 113.
25.	X. Lu, X. Xu, N. Wang, Q. Zhang, A Molecular Orbital Study of NO Adsorption on MgO(001) Surface, Chem. Res. Chin. Univ. (in English), 14(1998), 215.
24.	X. Lu, X. Xu, N. Wang, Q. Zhang, An Ab Initio Study of N₂O Decomposition on MgO(001) Surface, Chinese Chemical Letters, (in English), 9(1998), 583.

	1997
23.	X. Xu, N. Wang, X. Lu, Q. Zhang, Bondings and Interactions in Fe-CO: Pairing versus Unpairing Mechanism, Chinese Chemical Letters, (in English), 8(1997), 443.
22.	X. Lu, M. Liao, X. Xu, N. Wang, Q. Zhang, Cluster Modeling of CO Chemisorption on Cu/ZnO, Acta Phys.-Chim. Sinica, (in Chinese), 13(1997), 1005.
21.	X.Xu, H. Nakatsuji, M. Ehara, X. Lu, N. Wang, Q. Zhang, Cluster Modeling of Metal Oxides, Chimia, 51(1997), 556.

	1996
20.	X. Lu, M. Liao, X. Xu, N. Wang, Q. Zhang, Relativistic Density Functional Study of Early Transition Metal Group IIIB-VB Dimers, Chem. Res. Chin. Univ., (in English), 12(1996), 175.
19.	X. Xu, N. Wang, X. Lu, Q. Zhang, Present, Progress and Prospects of Quantum Chemistry, Progress in Chemistry, (in Chinese), 8(1996), 32.
18.	X. Lu, X. Xu, N. Wang, Q. Zhang, DFT Studies of CO Chemisorbed on Cu/ZnO(0001) Surface, Advances in Catalysis Research: Proceedings of 8th Chinese National Conference on Catalysis, Oct. 1996, Xiamen Univ. Press. (in Chinese).
17.	X. Xu, N. Wang, X. Lu, Q. Zhang, On the Modeling of Metal Oxides, Advances in Catalysis Research: Proceedings of 8th Chinese National Conference on Catalysis, Oct. 1996, Xiamen Univ. Press. (in Chinese).

	1995
16.	X. Lu, X. Xu, N. Wang, Q. Zhang, DV-Xa Embedded Cluster Studies on Chemisorption of Small Molecules (CO,NO,O₂) on NiO(100) Surface, Chem. J. Chin. Univ., (in Chinese), 16(1995), 424.
15.	X. Lu, X. Xu, N. Wang, Q. Zhang, DV-Xa Embedded Cluster Studies on Chemisorption of NO on NiO(100) Surface, Acta Phys.-Chim. Sinica, (in Chinese), 11(1995), 796.
14.	X. Lu, X. Xu, N. Wang, Q. Zhang, DV-Xa Investigations of CO/NiO(100) Chemisorption System, J. Xiamen Univ. (Natur. Sci.), (in Chinese), 34(1995), 952.
13.	X. Lu, X. Xu, N. Wang, Q. Zhang, DV-Xa Embedded Cluster Studies: Chemisorption of Oxygen Species on NiO (100) Surface, Chem. J. Chin. Univ.,(in Chinese), 16(1995), 1757.
12.	X. Xu, Z.Q. Tian, X. Lu, Z.X. Xie, N. Wang, Q. Zhang, SCF MO Study of CN^-/Ag-Electrode System, The 46th Annual Meeting. The International Society of Electro-Chemistry , (Xiamen, China, 1995.8), Xiamen University Press, I2-52.
11.	X. Xu, N. Wang, X. Lu, Q. Zhang, Convergency from the Cluster to the Surface, Science in China , (in Enlish), B38(1995), 1038.
10.	X. Xu, N. Wang, X. Lu, Q. Zhang, Ab Initio Calculations on Pd₂-CO Cluster Model, Chem. J. Chin. Univ. ,(in Chinese), 16(1995), 1775.
9.	X. Xu, X. Lu, N. Wang, Q. Zhang, Charge-Consistency Modeling of CO/NiO(100) Chemisorption System, Chem. Phys. Lett., 235(1995), 541.
8.	X. Xu, X. Lu, N. Wang, Q. Zhang, Cluster Simulations: Theoretical Studies of NiO and CO Chemisorption, J. Natur. Gas Chem., (in English), 4(1995), 353.
7.	X. Xu, N. Wang, X. Lu, Q. Zhang, Surface-Cluster Analogy: Ab Initio Studies of Pd_n (n=1-7) Clusters, Science in China ,(in Chinese), B25(1995), 573.
6.	X. Xu, N. Wang, X. Lu, Q. Zhang, Ab Initio Studies on Pd_n-CO(n=1-7) Cluster Models, Acta Chimica Sinica, (in Chinese), 53(1995), 670.
5.	M. Liao, X. Lu, Q. Zhang, A Density Functional Study of the Potential-Induced Shift of Vibrational Frequecies of Cyanide on Ag and Cu Electrodes, Electrochemistry, (in English), 1(1995), 331.
4.	X. Xu, N. Wang, X. Lu and Q. Zhang, Assignments for the Ground States of Metal Monocarbonyls, Chinese Chemical Letters, (in English), 6(1995), 887.

	1994
3.	X. Xu,N. Wang, X. Lu, Q. Zhang, Ab initio Studies on ³S⁺, ³D, ³P Ni-CO Cluster, Chem. J. Chin. Univ., (in Chinese), 15(1994), 1821.
2.	X. Xu, N. Wang, X. Lu and Q. Zhang, Ab Initio Studies on ¹S⁺ Ni-CO Cluster, Chem. J. Chin. Univ., (in Chinese), 15(1994), 1534.
1.	X. Xu, N. Wang, X. Lu and Q. Zhang, Ab Initio Studies on Metallic Ni-CO Cluster, J. Xiamen Univ. (Natur. Sci.), (in Chinese), 33(1994), 823.