Curriculum Vitae

 


|Professional Experience| Educational Experience|Computer Skills| Awards and Honorships|
|References|Journal Reviewer| Publications|
 
 
Name in Full: Xin LU ()
Present Address:  Department of Chemistry, Xiamen University, Xiamen, 361005, CHINA
Phone:  +86-592-2184972
Fax:  +86-592-2183047 
E-mail:  xinlu@xmu.edu.cn 
Date of Birth:  Mar. 5, 1969 
Place of Birth:  Hunan, China 
Nationality:  Chinese 
Gender:  Male 
Marital Status:  Married 
Health:  Excellent
 

PROFESSIONAL EXPERIENCE:

1992--1993  Teaching assistance, Structure Chemistry, Dept. of Chem., Xiamen University
1996--2000
Research Associate, State Key Laboratory for Physical Chemistry of Solid Surfaces & Department of Chemistry, Xiamen University, Xiamen, China
  • Development and application of cluster approach to simulate chemisorptions and the relevant processes on solid surfaces.
  • Administration of a group of SGI Power Indigo2 workstations and Power Challenge M servers.
  • Contruction and management of a 50-CPU (PIII 866MHz), Linux-Based PC cluster.
1999--2000  Visiting Fellow, Emerson Center for Scientific Computation & Department of Chemsitry, Emory University, Atlanta, GA 30322, USA
  • Theoretical Study of Gas Phase and Gas-Surface Reactions
2000-2002   Associate Professor, State Key Laboratory for Physical Chemistry of Solid Surfaces & Department of Chemistry, Xiamen University, Xiamen 361005, CHINA.
  • Theoretical Chemistry of Solid Surfaces
2002-present   Professor, State Key Laboratory for Physical Chemistry of Solid Surfaces & Department of Chemistry, Xiamen University, Xiamen 361005, CHINA.
  • Theoretical Chemistry of Solid Surfaces and Nano-structural Systems.
2006-   Mingjiang Professor of Chemistry, Xiamen University, Xiamen 361005, CHINA.
 

EDUCATIONAL EXPERIENCE

July, 1996  Ph.D. , Physical Chemistry, Xiamen University, China.
Title of Thesis: Surface-Cluster Analogy: Cluster Modeling of Metal Oxides.
Supervisors: Profs. Qianer Zhang and Nanqin Wang.
 
July, 1993 M.S., Physical Chemistry, Xiamen University, China.
Title of Thesis: DV-Xa embedded cluster studies on chemisorption of small molecules (CO,NO,O2) on NiO(100) surface.
Supervisors: Profs. Nanqin Wang and Qianer Zhang.
 
July, 1990 B.S., Physical Chemistry, Xiamen University.
 

MEMBERSHIP

1996-   Chinese Chemical Society  
 
2001-   American Chemical Society  
 

 

AWARDS AND HONORSHIP:

Apr. 2005   "Bank-of-Construction Faculty Award" , awarded jointly by the Bank of Construction (CHINA) and Xiamen University.  
 
Nov. 2004   "National Science Fund for Distinguished Young Scholars(Jan. 2005 - Dec. 2008),", Natural Science Foundation of China.  
 
April 2003   "Nanqiang Faculty Award,", Xiamen University.  
 
March 2002   "Fok Ying-Tung Young Faculty Fellowship,", The Ministry of Education(CHINA) and the Fok Ying-Tung Educational Foundation.  
 
April 2001   "999 Teaching Award", Xiamen University.  
 
2000   "Young Chemist Award", Chinese Chemical Society.  
 
July, 1996  Entitled " Distinguished Graduate of Xiamen University 1996'" 
 
April, 1996  Jia-Geng Prize , the premier scholarship of Xiamen University, awarded to the top 10 students out of more than 10,000 undergraduates, M.S and Ph.D candidates every year. 
 
April, 1995  Fu-Ying Scholarship, awarded by College of Chemistry and Chemical Engineering, Xiamen University.
 
January, 1993 Entitled "Excellent Graduate Students of Xiamen University" and awarded the corresponding scholarship.
 
January, 1992  Zhong-An Scholarship awarded by the Municipality of Xiamen.
 
1986 - 1990, Scholarships, Xiamen University
 

COMPUTER SKILLS

Operating Systems Unix(e.g., IRIX, AIX, Linux), Win95 etc.
 
Programming Languages Fortran77, C, Perl, and HTML etc.
 
QM and MM Programs in use Gaussian99 and former versions, GAMESS, Hondo8, ADF, DeFT, DV-Xa, HyperChem, Chem3D etc. 
 
 

REFERENCES:

Prof. Qianer Zhang

Academician of CAS, Academic Chairman of the State Key Laboratory for Physical Chemistry of Solid Surfaces; 
Department of Chemistry, Xiamen University, Xiamen, 361005, CHINA.
 FAX: +86-592-2183047
 Phone: +86-592-2181600
 E-mail: qezhang@xmu.edu.cn 

Prof. Nanqin Wang

Vice president of College of Chemistry and Chemical Engineering; 
Department of Chemistry, Xiamen University, Xiamen, 361005, P.R. of CHINA. 
FAX: +86-592-2183047 
Phone: +86-592-2182240 
E-mail: nxwang@xmu.edu.cn 

Prof. Dr. Xin Xu

Deputy director, State Key Laboratory for Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen, 361005, P.R. of CHINA.
 FAX: +86-592-2183047 
Phone: +86-592-2181600 
E-mail: xinxu@xmu.edu.cn 

Prof. Ming-Chang Lin

Robert W. Woodruff Professor, Department of Chemistry, EMORY UNIVERSITY, 1515 Pierce Drive, Atlanta, Georgia 30322, USA
FAX: +404-727-6586
Phone: +404-727-2825
E-mail: chemmcl@emory.edu
 

REVIEWER of JOURNALS

J. Am. Chem. Soc.   J. Phys. Chem.  
 
Nano Lett.   Inorg. Chem.  
 
Langmuir   J. Nanosci. & Nanotechnol.  
 
J. Org. Chem.   Org. Lett.  
 
Angew. Chem. Int. Ed.   Chem. Phys. Lett.  
 
J. Mol. Struct. -Theochem   Chinese Phys. Lett.  
 
Science in China B   Chinese Sci. Bull.  
 
J. Natural Gas Chem.   Acta Phys.-Chim. Sinica  
 
Chinese J. Chem.   Acta. Chimica Sinica  
 
Chinese J. Catal.   Chinese J. Chem. Phys.  
 

PUBLICATIONS:


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 Single-Walled Carbon Nanotubes.(in Chinese)
Advances in Physical Chemistry of Solid Surfaces (Book) , Xiamen University Press: Xiamen, 2004.
 
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*, Zhongfang 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

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

 

2007
110 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 ScxGd3-xN@C80 (x = 0-3)
Org. Lett. , 9(2007) ASAP article.
 
109. 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.
 
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) 231-134.
 
106. 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
105. K. Tan, X. Lu*, C.R. Wang,
Unprecedented m4-C26- Anion in the Endofullerene Sc4C2@C80.
J. Phys. Chem. B, 110(2006) 11098-11102.
 
104. 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.
 
103. 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.
 
102. 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.
 
101. Q. Zhang, X. Lu*, R. B. Huang, L.S. Zheng,
Pericyclic Transition-State-like Aromaticity in the Inorganic Ions Se2I42+ and S2O42-.
Inorg. Chem., 45 (2006) 2457-2460.
 
100. 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.
 
99. 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; .
 
98. 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
97. 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.
 
96. K. Tan, X. Lu*
Ti2C80 is More Likely a Titanium Carbide Endohedral Metallofullerene (Ti2C2)@C78.
Chem. Comm., (2005), 4444-4446.
 
95. 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.
 
94. 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.
 
93. 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.
 
92. 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.
 
91. X. Lu*, Zhongfang Chen, Paul 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(2004), 20-21.
 
 

2004
90. X. Lu*, Zhongfang Chen*, Paul v. R. Schleyer, W. Tiel, 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.
 
89. 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.
 
88. X. Lu*,
Can Nitroso ene reaction proceed concertedly?
Org. Lett., 6 (2004) 2813-1815.
 
87. 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.
 
86. 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.
 
85. 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.
 
84. 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.
 
83. 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)-7กม7.
Chem. Phys. Lett., 388 (2004) 190-194.
 
82. X. Lu*, M. Zhu, X. Wang, Q. Zhang
Producing Reactive Species on Si(100), Ge(100) and Si(111)-7กม7 Surfaces by Attachments of Diacetylenes
J. Phys. Chem. B., 108 (2004) 4478-4484.
 
 

2003
81. F. Xia, Y.Z. Lin, Z.X. Xu, J.D. Lin, X. Lu, D.W. Liao,
Theoretical Computation on Ru2N2 Cluster with C2V Symmetry.
Acta Phys.-Chim. Sin., 19 (2003) 1119-1122.
 
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. 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.
 
77. Zheng Su, X. Lu*, Q. Zhang,
Chemisorption of NO on Si(111)-7กม7 Surface: A DFT Study
Chem. Phys. Lett., 375 (2003) 106-112.
 
76. 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.
 
75. 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.
 
74. X. Lu,
Diradical Mechanism for the [2+2] Cycloaddition of Ethylene on Si(100) Surface (communication)
J. Am. Chem. Soc., 125 (2003) 6834-6835.
 
73. 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
72. 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.
 
71. 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.
 
70. 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.
 
69. H.Y. Wang, X. Lu, R.B. Huang, L.S. Zheng,
Theoretical Studies of XCnX (X=O, S, Se; n=1~8): Structures, Spectroscopic Properties, and Dissociation Energies
J. Mol. Struct. -Theochem, 593 (2002) 187-197.
 
68. 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.
 
67. 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.
 
66. J. Lai, X. Lu*, L.S. Zheng*,
Convergence from Clusters to the Bulk Solid: An Ab Initio Investigation of Clusters NanCln (n=2-40)
PhysChemComm, 5 (2002) 82-87.
 
65. 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.
 
64. 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.
 
63. 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.
 
62. 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.
 
61. 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.
 
60. 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.
 
59. 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.
 
58. 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
57. 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.
56. 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.
55. 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.
 
54. 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.
 
53. 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.
 
52. 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.
 
51. 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.
 
50. G. Fu, X. Lu, X. Xu, H.L. Wan,
Energetics of CO2 Activation on Metal Surface.
J. Mol. Catal.(China), 15 (2001) 484.
 

 

2000
49. 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.
 
48. 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.
 
47. 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.
 
46. 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.
 
45. 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.
 
44. 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.
 
43. 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. C2Sm-(1<=m<=11)
J. Chem. Phys., 112(2000), 9310.
 
42. 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
41. 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.
 
40. 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. 
 
39. 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. 
 
38. 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. 
 
37. 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)
 
36. 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. 
 
35. 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. 
 
34. 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. 
 
33. 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. 
 
32. 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
31. X. Lu, X. Xu, N. Wang, Q. Zhang;
An Ab Initio Study of NO/MgO Adsorption System.
Abstracts of Papers of the American Chemical Society, 216:183-coll. Aug. 8, 1998; Amer. Chem. Society, Washington.
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 Pdn (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 Pdn-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.
 

 
|Professional Experience| Educational Experience|Computer Skills| Awards and Honorships|
|References|Publications|
 
 
 
Home